SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3centroid-b62e777c/inputs/seq.fa: 1 curr_seq: _GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GACGCAAGGUUCGUUGCUACACUGUUAAUCUGGGUGACCUAUGCGAUUGGUCGCUGCUCGGGCUAGGCGCAGUCGUCCUACCAACACUUGCACCGUAUGUGCCCGGGUAGCCGCUUGCGCAAACCUUCUAAGGGCAUCGUACUGGGAGAUGCGCUCCCACUUUCGGAACCUCGGUGGCUCGGUGUCCCGGGGUUGCUCGCCUGGUAGUUAGUGGGGUACAUGACAGCCUAUCCUGGGAAUGGACUCUCGCCUCACAGCCCGUCUGGCGCGG 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 271 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....................................................(((((((((((.....................................)))))))))))...............................((((((.....))))))........(((((((.(((.....)))))))))).............................................................................._ nucl1: 62, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 52, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1762.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1762.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.779168 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.000 local terms energy: -1054.638857 where: bonds (distance) C4'-P energy: -263.298 bonds (distance) P-C4' energy: -243.345 flat angles C4'-P-C4' energy: -198.975 flat angles P-C4'-P energy: -227.606 tors. eta vs tors. theta energy: -121.415 Dist. restrs. and SS energy: 2868.304 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1378.028552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.028552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.524698 (E_RNA) where: Base-Base interactions energy: -780.171 where: short stacking energy: -565.053 Base-Backbone interact. energy: 0.336 local terms energy: -714.689950 where: bonds (distance) C4'-P energy: -149.515 bonds (distance) P-C4' energy: -177.422 flat angles C4'-P-C4' energy: -165.673 flat angles P-C4'-P energy: -95.523 tors. eta vs tors. theta energy: -126.556 Dist. restrs. and SS energy: 116.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1374.453563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.453563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.690461 (E_RNA) where: Base-Base interactions energy: -727.726 where: short stacking energy: -503.585 Base-Backbone interact. energy: -1.491 local terms energy: -704.473719 where: bonds (distance) C4'-P energy: -158.261 bonds (distance) P-C4' energy: -174.090 flat angles C4'-P-C4' energy: -166.419 flat angles P-C4'-P energy: -102.302 tors. eta vs tors. theta energy: -103.403 Dist. restrs. and SS energy: 59.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1279.239043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.239043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.995781 (E_RNA) where: Base-Base interactions energy: -694.695 where: short stacking energy: -471.337 Base-Backbone interact. energy: -1.611 local terms energy: -673.689736 where: bonds (distance) C4'-P energy: -166.572 bonds (distance) P-C4' energy: -157.663 flat angles C4'-P-C4' energy: -152.224 flat angles P-C4'-P energy: -94.188 tors. eta vs tors. theta energy: -103.043 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1277.826107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.826107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.712639 (E_RNA) where: Base-Base interactions energy: -682.075 where: short stacking energy: -449.020 Base-Backbone interact. energy: 0.695 local terms energy: -642.332132 where: bonds (distance) C4'-P energy: -161.499 bonds (distance) P-C4' energy: -140.260 flat angles C4'-P-C4' energy: -166.109 flat angles P-C4'-P energy: -92.464 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 45.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1186.412379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.412379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.393008 (E_RNA) where: Base-Base interactions energy: -610.822 where: short stacking energy: -411.273 Base-Backbone interact. energy: -1.041 local terms energy: -604.529664 where: bonds (distance) C4'-P energy: -149.984 bonds (distance) P-C4' energy: -142.306 flat angles C4'-P-C4' energy: -144.094 flat angles P-C4'-P energy: -79.457 tors. eta vs tors. theta energy: -88.690 Dist. restrs. and SS energy: 29.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1204.833870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.833870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.052685 (E_RNA) where: Base-Base interactions energy: -657.236 where: short stacking energy: -413.962 Base-Backbone interact. energy: 0.006 local terms energy: -589.822463 where: bonds (distance) C4'-P energy: -145.765 bonds (distance) P-C4' energy: -164.854 flat angles C4'-P-C4' energy: -125.633 flat angles P-C4'-P energy: -85.511 tors. eta vs tors. theta energy: -68.060 Dist. restrs. and SS energy: 42.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1030.281744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.281744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.513424 (E_RNA) where: Base-Base interactions energy: -522.355 where: short stacking energy: -345.433 Base-Backbone interact. energy: -1.422 local terms energy: -555.736890 where: bonds (distance) C4'-P energy: -138.469 bonds (distance) P-C4' energy: -139.799 flat angles C4'-P-C4' energy: -135.532 flat angles P-C4'-P energy: -87.223 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 49.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -841.667683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.667683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.513145 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -303.496 Base-Backbone interact. energy: 0.980 local terms energy: -474.673006 where: bonds (distance) C4'-P energy: -146.767 bonds (distance) P-C4' energy: -136.206 flat angles C4'-P-C4' energy: -102.949 flat angles P-C4'-P energy: -67.991 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 51.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -1055.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.630597 (E_RNA) where: Base-Base interactions energy: -561.522 where: short stacking energy: -326.522 Base-Backbone interact. energy: -2.101 local terms energy: -505.007127 where: bonds (distance) C4'-P energy: -149.610 bonds (distance) P-C4' energy: -132.321 flat angles C4'-P-C4' energy: -109.322 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -862.275288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.275288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.046276 (E_RNA) where: Base-Base interactions energy: -467.730 where: short stacking energy: -278.102 Base-Backbone interact. energy: 11.001 local terms energy: -428.317703 where: bonds (distance) C4'-P energy: -117.366 bonds (distance) P-C4' energy: -139.607 flat angles C4'-P-C4' energy: -114.964 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 22.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1659.412882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.412882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.732976 (E_RNA) where: Base-Base interactions energy: -889.866 where: short stacking energy: -604.114 Base-Backbone interact. energy: -1.202 local terms energy: -800.664631 where: bonds (distance) C4'-P energy: -164.549 bonds (distance) P-C4' energy: -187.564 flat angles C4'-P-C4' energy: -177.585 flat angles P-C4'-P energy: -106.790 tors. eta vs tors. theta energy: -164.177 Dist. restrs. and SS energy: 32.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1526.621319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.621319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.543408 (E_RNA) where: Base-Base interactions energy: -864.953 where: short stacking energy: -601.423 Base-Backbone interact. energy: -0.273 local terms energy: -702.316852 where: bonds (distance) C4'-P energy: -162.738 bonds (distance) P-C4' energy: -151.894 flat angles C4'-P-C4' energy: -181.901 flat angles P-C4'-P energy: -91.336 tors. eta vs tors. theta energy: -114.448 Dist. restrs. and SS energy: 40.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1448.918833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.918833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.686755 (E_RNA) where: Base-Base interactions energy: -794.545 where: short stacking energy: -530.924 Base-Backbone interact. energy: -0.384 local terms energy: -668.756847 where: bonds (distance) C4'-P energy: -153.696 bonds (distance) P-C4' energy: -184.463 flat angles C4'-P-C4' energy: -144.402 flat angles P-C4'-P energy: -74.795 tors. eta vs tors. theta energy: -111.401 Dist. restrs. and SS energy: 14.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1459.058652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.058652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.788543 (E_RNA) where: Base-Base interactions energy: -807.767 where: short stacking energy: -496.772 Base-Backbone interact. energy: -1.590 local terms energy: -655.431955 where: bonds (distance) C4'-P energy: -150.326 bonds (distance) P-C4' energy: -157.041 flat angles C4'-P-C4' energy: -152.434 flat angles P-C4'-P energy: -82.939 tors. eta vs tors. theta energy: -112.691 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1280.930891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.930891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.430740 (E_RNA) where: Base-Base interactions energy: -687.064 where: short stacking energy: -443.197 Base-Backbone interact. energy: -1.926 local terms energy: -614.440558 where: bonds (distance) C4'-P energy: -138.342 bonds (distance) P-C4' energy: -154.360 flat angles C4'-P-C4' energy: -149.345 flat angles P-C4'-P energy: -80.859 tors. eta vs tors. theta energy: -91.535 Dist. restrs. and SS energy: 22.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1392.775792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.775792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.707451 (E_RNA) where: Base-Base interactions energy: -840.020 where: short stacking energy: -479.064 Base-Backbone interact. energy: 1.338 local terms energy: -577.024912 where: bonds (distance) C4'-P energy: -129.350 bonds (distance) P-C4' energy: -150.879 flat angles C4'-P-C4' energy: -141.926 flat angles P-C4'-P energy: -69.283 tors. eta vs tors. theta energy: -85.588 Dist. restrs. and SS energy: 22.932 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1297.270855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.270855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.325407 (E_RNA) where: Base-Base interactions energy: -706.900 where: short stacking energy: -413.129 Base-Backbone interact. energy: -0.880 local terms energy: -605.545159 where: bonds (distance) C4'-P energy: -156.456 bonds (distance) P-C4' energy: -166.544 flat angles C4'-P-C4' energy: -134.770 flat angles P-C4'-P energy: -79.485 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: 16.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1281.062685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.062685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.636336 (E_RNA) where: Base-Base interactions energy: -714.702 where: short stacking energy: -407.616 Base-Backbone interact. energy: 1.984 local terms energy: -570.918353 where: bonds (distance) C4'-P energy: -159.357 bonds (distance) P-C4' energy: -124.673 flat angles C4'-P-C4' energy: -144.867 flat angles P-C4'-P energy: -74.271 tors. eta vs tors. theta energy: -67.750 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -917.142765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.142765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.411934 (E_RNA) where: Base-Base interactions energy: -488.001 where: short stacking energy: -278.738 Base-Backbone interact. energy: 0.341 local terms energy: -452.752454 where: bonds (distance) C4'-P energy: -141.952 bonds (distance) P-C4' energy: -137.352 flat angles C4'-P-C4' energy: -98.961 flat angles P-C4'-P energy: -55.604 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 23.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1088.974789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.974789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.579745 (E_RNA) where: Base-Base interactions energy: -591.914 where: short stacking energy: -347.317 Base-Backbone interact. energy: 3.850 local terms energy: -516.516549 where: bonds (distance) C4'-P energy: -131.307 bonds (distance) P-C4' energy: -129.239 flat angles C4'-P-C4' energy: -123.215 flat angles P-C4'-P energy: -73.536 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 15.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1752.502420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.502420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.781667 (E_RNA) where: Base-Base interactions energy: -960.475 where: short stacking energy: -628.216 Base-Backbone interact. energy: -1.122 local terms energy: -801.184322 where: bonds (distance) C4'-P energy: -170.212 bonds (distance) P-C4' energy: -178.349 flat angles C4'-P-C4' energy: -179.720 flat angles P-C4'-P energy: -122.025 tors. eta vs tors. theta energy: -150.878 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1611.972821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.972821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.330365 (E_RNA) where: Base-Base interactions energy: -897.824 where: short stacking energy: -571.073 Base-Backbone interact. energy: 0.810 local terms energy: -740.316415 where: bonds (distance) C4'-P energy: -171.664 bonds (distance) P-C4' energy: -167.484 flat angles C4'-P-C4' energy: -169.355 flat angles P-C4'-P energy: -100.604 tors. eta vs tors. theta energy: -131.209 Dist. restrs. and SS energy: 25.358 (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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1582.043133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.043133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.064604 (E_RNA) where: Base-Base interactions energy: -869.731 where: short stacking energy: -544.468 Base-Backbone interact. energy: 0.041 local terms energy: -716.374467 where: bonds (distance) C4'-P energy: -155.949 bonds (distance) P-C4' energy: -170.083 flat angles C4'-P-C4' energy: -159.143 flat angles P-C4'-P energy: -100.294 tors. eta vs tors. theta energy: -130.905 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1582.672865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.672865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.810893 (E_RNA) where: Base-Base interactions energy: -910.713 where: short stacking energy: -545.864 Base-Backbone interact. energy: 0.363 local terms energy: -674.460237 where: bonds (distance) C4'-P energy: -141.230 bonds (distance) P-C4' energy: -168.540 flat angles C4'-P-C4' energy: -161.685 flat angles P-C4'-P energy: -84.612 tors. eta vs tors. theta energy: -118.393 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1449.495970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.495970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.869925 (E_RNA) where: Base-Base interactions energy: -813.482 where: short stacking energy: -482.095 Base-Backbone interact. energy: -2.851 local terms energy: -639.536879 where: bonds (distance) C4'-P energy: -141.720 bonds (distance) P-C4' energy: -171.022 flat angles C4'-P-C4' energy: -135.478 flat angles P-C4'-P energy: -85.322 tors. eta vs tors. theta energy: -105.995 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1303.135529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.135529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.258852 (E_RNA) where: Base-Base interactions energy: -737.350 where: short stacking energy: -419.214 Base-Backbone interact. energy: -2.325 local terms energy: -575.583693 where: bonds (distance) C4'-P energy: -132.298 bonds (distance) P-C4' energy: -152.251 flat angles C4'-P-C4' energy: -128.166 flat angles P-C4'-P energy: -92.868 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1299.584917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.584917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.190499 (E_RNA) where: Base-Base interactions energy: -713.226 where: short stacking energy: -419.450 Base-Backbone interact. energy: 6.547 local terms energy: -599.511089 where: bonds (distance) C4'-P energy: -149.565 bonds (distance) P-C4' energy: -155.578 flat angles C4'-P-C4' energy: -139.782 flat angles P-C4'-P energy: -85.303 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: 6.606 (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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1252.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.458489 (E_RNA) where: Base-Base interactions energy: -691.700 where: short stacking energy: -385.054 Base-Backbone interact. energy: 1.540 local terms energy: -566.299390 where: bonds (distance) C4'-P energy: -138.823 bonds (distance) P-C4' energy: -163.374 flat angles C4'-P-C4' energy: -144.890 flat angles P-C4'-P energy: -61.969 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1123.992164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.992164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.912182 (E_RNA) where: Base-Base interactions energy: -634.526 where: short stacking energy: -357.509 Base-Backbone interact. energy: 1.628 local terms energy: -503.014341 where: bonds (distance) C4'-P energy: -137.407 bonds (distance) P-C4' energy: -139.093 flat angles C4'-P-C4' energy: -109.123 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -921.541305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.541305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.878096 (E_RNA) where: Base-Base interactions energy: -503.743 where: short stacking energy: -302.990 Base-Backbone interact. energy: 1.465 local terms energy: -445.600331 where: bonds (distance) C4'-P energy: -117.222 bonds (distance) P-C4' energy: -134.563 flat angles C4'-P-C4' energy: -116.761 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 26.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1774.127688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.127688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.470167 (E_RNA) where: Base-Base interactions energy: -1005.969 where: short stacking energy: -649.140 Base-Backbone interact. energy: -0.799 local terms energy: -770.701998 where: bonds (distance) C4'-P energy: -161.765 bonds (distance) P-C4' energy: -169.330 flat angles C4'-P-C4' energy: -179.101 flat angles P-C4'-P energy: -106.790 tors. eta vs tors. theta energy: -153.717 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1630.496516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.496516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.090891 (E_RNA) where: Base-Base interactions energy: -940.768 where: short stacking energy: -570.505 Base-Backbone interact. energy: -2.354 local terms energy: -704.968655 where: bonds (distance) C4'-P energy: -169.392 bonds (distance) P-C4' energy: -171.411 flat angles C4'-P-C4' energy: -166.293 flat angles P-C4'-P energy: -81.561 tors. eta vs tors. theta energy: -116.312 Dist. restrs. and SS energy: 17.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1714.100026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.100026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.792273 (E_RNA) where: Base-Base interactions energy: -971.477 where: short stacking energy: -602.059 Base-Backbone interact. energy: 2.671 local terms energy: -748.986192 where: bonds (distance) C4'-P energy: -159.773 bonds (distance) P-C4' energy: -164.236 flat angles C4'-P-C4' energy: -173.046 flat angles P-C4'-P energy: -103.600 tors. eta vs tors. theta energy: -148.331 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1608.775428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.775428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.842997 (E_RNA) where: Base-Base interactions energy: -930.156 where: short stacking energy: -535.690 Base-Backbone interact. energy: -0.263 local terms energy: -683.423660 where: bonds (distance) C4'-P energy: -156.592 bonds (distance) P-C4' energy: -153.565 flat angles C4'-P-C4' energy: -155.647 flat angles P-C4'-P energy: -95.564 tors. eta vs tors. theta energy: -122.056 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1493.608251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.608251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.005583 (E_RNA) where: Base-Base interactions energy: -856.798 where: short stacking energy: -485.836 Base-Backbone interact. energy: 1.149 local terms energy: -648.356853 where: bonds (distance) C4'-P energy: -157.362 bonds (distance) P-C4' energy: -154.891 flat angles C4'-P-C4' energy: -150.627 flat angles P-C4'-P energy: -88.631 tors. eta vs tors. theta energy: -96.846 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1459.289532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.289532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.537523 (E_RNA) where: Base-Base interactions energy: -818.313 where: short stacking energy: -454.271 Base-Backbone interact. energy: -3.043 local terms energy: -651.181985 where: bonds (distance) C4'-P energy: -161.786 bonds (distance) P-C4' energy: -145.293 flat angles C4'-P-C4' energy: -150.318 flat angles P-C4'-P energy: -98.662 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1287.022945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.022945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.592316 (E_RNA) where: Base-Base interactions energy: -740.433 where: short stacking energy: -426.319 Base-Backbone interact. energy: 0.452 local terms energy: -561.611364 where: bonds (distance) C4'-P energy: -127.237 bonds (distance) P-C4' energy: -136.908 flat angles C4'-P-C4' energy: -139.060 flat angles P-C4'-P energy: -86.273 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: 14.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1314.316444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.316444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.512279 (E_RNA) where: Base-Base interactions energy: -754.694 where: short stacking energy: -402.162 Base-Backbone interact. energy: -2.745 local terms energy: -558.073231 where: bonds (distance) C4'-P energy: -136.469 bonds (distance) P-C4' energy: -143.243 flat angles C4'-P-C4' energy: -116.823 flat angles P-C4'-P energy: -94.244 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1181.933153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.933153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.555675 (E_RNA) where: Base-Base interactions energy: -652.251 where: short stacking energy: -356.431 Base-Backbone interact. energy: -1.855 local terms energy: -535.449813 where: bonds (distance) C4'-P energy: -146.390 bonds (distance) P-C4' energy: -127.041 flat angles C4'-P-C4' energy: -138.171 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1027.567700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.567700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.414935 (E_RNA) where: Base-Base interactions energy: -564.985 where: short stacking energy: -316.730 Base-Backbone interact. energy: 7.184 local terms energy: -483.613841 where: bonds (distance) C4'-P energy: -133.856 bonds (distance) P-C4' energy: -148.283 flat angles C4'-P-C4' energy: -113.835 flat angles P-C4'-P energy: -60.639 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 13.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1791.328139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.328139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.565718 (E_RNA) where: Base-Base interactions energy: -1024.809 where: short stacking energy: -673.187 Base-Backbone interact. energy: -0.161 local terms energy: -771.595524 where: bonds (distance) C4'-P energy: -142.281 bonds (distance) P-C4' energy: -165.336 flat angles C4'-P-C4' energy: -181.640 flat angles P-C4'-P energy: -123.518 tors. eta vs tors. theta energy: -158.819 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1702.241302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.241302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.489844 (E_RNA) where: Base-Base interactions energy: -1011.104 where: short stacking energy: -596.300 Base-Backbone interact. energy: -0.084 local terms energy: -709.302169 where: bonds (distance) C4'-P energy: -156.081 bonds (distance) P-C4' energy: -166.467 flat angles C4'-P-C4' energy: -163.030 flat angles P-C4'-P energy: -101.377 tors. eta vs tors. theta energy: -122.348 Dist. restrs. and SS energy: 18.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1785.246741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.246741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.995763 (E_RNA) where: Base-Base interactions energy: -1044.377 where: short stacking energy: -608.833 Base-Backbone interact. energy: -1.497 local terms energy: -740.121803 where: bonds (distance) C4'-P energy: -166.482 bonds (distance) P-C4' energy: -157.046 flat angles C4'-P-C4' energy: -164.485 flat angles P-C4'-P energy: -106.391 tors. eta vs tors. theta energy: -145.718 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1633.767951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.767951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.591184 (E_RNA) where: Base-Base interactions energy: -986.435 where: short stacking energy: -543.562 Base-Backbone interact. energy: -2.583 local terms energy: -647.573300 where: bonds (distance) C4'-P energy: -146.998 bonds (distance) P-C4' energy: -146.585 flat angles C4'-P-C4' energy: -154.378 flat angles P-C4'-P energy: -92.676 tors. eta vs tors. theta energy: -106.937 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1548.334450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.334450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.728186 (E_RNA) where: Base-Base interactions energy: -910.233 where: short stacking energy: -492.128 Base-Backbone interact. energy: -2.483 local terms energy: -646.012528 where: bonds (distance) C4'-P energy: -131.455 bonds (distance) P-C4' energy: -154.819 flat angles C4'-P-C4' energy: -162.028 flat angles P-C4'-P energy: -102.320 tors. eta vs tors. theta energy: -95.391 Dist. restrs. and SS energy: 10.394 (S_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: 6 Temperature: 1.150000 Total energy: -1440.384576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.384576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.562929 (E_RNA) where: Base-Base interactions energy: -817.171 where: short stacking energy: -463.996 Base-Backbone interact. energy: 0.586 local terms energy: -630.978007 where: bonds (distance) C4'-P energy: -144.901 bonds (distance) P-C4' energy: -140.597 flat angles C4'-P-C4' energy: -149.246 flat angles P-C4'-P energy: -96.089 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1393.262729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.262729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.762288 (E_RNA) where: Base-Base interactions energy: -785.780 where: short stacking energy: -413.223 Base-Backbone interact. energy: -1.640 local terms energy: -606.342558 where: bonds (distance) C4'-P energy: -150.011 bonds (distance) P-C4' energy: -161.416 flat angles C4'-P-C4' energy: -138.761 flat angles P-C4'-P energy: -80.001 tors. eta vs tors. theta energy: -76.154 Dist. restrs. and SS energy: 0.500 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1209.336850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.336850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.569926 (E_RNA) where: Base-Base interactions energy: -661.930 where: short stacking energy: -391.916 Base-Backbone interact. energy: 0.475 local terms energy: -560.114994 where: bonds (distance) C4'-P energy: -138.062 bonds (distance) P-C4' energy: -154.335 flat angles C4'-P-C4' energy: -125.297 flat angles P-C4'-P energy: -90.025 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 12.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1215.307393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.307393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.878633 (E_RNA) where: Base-Base interactions energy: -680.005 where: short stacking energy: -345.593 Base-Backbone interact. energy: -1.015 local terms energy: -536.858405 where: bonds (distance) C4'-P energy: -137.341 bonds (distance) P-C4' energy: -147.064 flat angles C4'-P-C4' energy: -116.176 flat angles P-C4'-P energy: -75.511 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1076.451841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.451841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.145268 (E_RNA) where: Base-Base interactions energy: -598.223 where: short stacking energy: -320.701 Base-Backbone interact. energy: 3.631 local terms energy: -491.553567 where: bonds (distance) C4'-P energy: -120.395 bonds (distance) P-C4' energy: -140.249 flat angles C4'-P-C4' energy: -120.953 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 9.693 (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: 7 Temperature: 0.900000 Total energy: -1858.156143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.156143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.214128 (E_RNA) where: Base-Base interactions energy: -1070.024 where: short stacking energy: -676.080 Base-Backbone interact. energy: 0.022 local terms energy: -793.212389 where: bonds (distance) C4'-P energy: -164.415 bonds (distance) P-C4' energy: -170.902 flat angles C4'-P-C4' energy: -175.871 flat angles P-C4'-P energy: -114.968 tors. eta vs tors. theta energy: -167.055 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1902.539258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.539258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.923730 (E_RNA) where: Base-Base interactions energy: -1127.490 where: short stacking energy: -690.392 Base-Backbone interact. energy: -0.611 local terms energy: -775.822584 where: bonds (distance) C4'-P energy: -151.810 bonds (distance) P-C4' energy: -164.289 flat angles C4'-P-C4' energy: -177.957 flat angles P-C4'-P energy: -96.319 tors. eta vs tors. theta energy: -185.447 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1629.507646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.814153 (E_RNA) where: Base-Base interactions energy: -971.825 where: short stacking energy: -565.308 Base-Backbone interact. energy: -1.834 local terms energy: -671.155847 where: bonds (distance) C4'-P energy: -158.762 bonds (distance) P-C4' energy: -145.229 flat angles C4'-P-C4' energy: -156.318 flat angles P-C4'-P energy: -93.464 tors. eta vs tors. theta energy: -117.383 Dist. restrs. and SS energy: 15.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1642.789442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.789442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.237701 (E_RNA) where: Base-Base interactions energy: -940.788 where: short stacking energy: -542.937 Base-Backbone interact. energy: -0.119 local terms energy: -703.330569 where: bonds (distance) C4'-P energy: -140.105 bonds (distance) P-C4' energy: -174.607 flat angles C4'-P-C4' energy: -151.391 flat angles P-C4'-P energy: -111.974 tors. eta vs tors. theta energy: -125.253 Dist. restrs. and SS energy: 1.448 (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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1598.060615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.060615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.194892 (E_RNA) where: Base-Base interactions energy: -948.846 where: short stacking energy: -503.833 Base-Backbone interact. energy: -0.833 local terms energy: -655.515862 where: bonds (distance) C4'-P energy: -135.631 bonds (distance) P-C4' energy: -160.733 flat angles C4'-P-C4' energy: -151.970 flat angles P-C4'-P energy: -107.134 tors. eta vs tors. theta energy: -100.048 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1459.808637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.808637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.833119 (E_RNA) where: Base-Base interactions energy: -850.251 where: short stacking energy: -462.152 Base-Backbone interact. energy: -1.642 local terms energy: -611.939808 where: bonds (distance) C4'-P energy: -149.027 bonds (distance) P-C4' energy: -142.141 flat angles C4'-P-C4' energy: -144.507 flat angles P-C4'-P energy: -94.000 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1436.101679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.101679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.617344 (E_RNA) where: Base-Base interactions energy: -846.293 where: short stacking energy: -461.977 Base-Backbone interact. energy: -0.918 local terms energy: -589.405613 where: bonds (distance) C4'-P energy: -159.575 bonds (distance) P-C4' energy: -126.138 flat angles C4'-P-C4' energy: -140.120 flat angles P-C4'-P energy: -82.677 tors. eta vs tors. theta energy: -80.896 Dist. restrs. and SS energy: 0.516 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1301.886716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.886716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.481544 (E_RNA) where: Base-Base interactions energy: -748.125 where: short stacking energy: -417.895 Base-Backbone interact. energy: 1.519 local terms energy: -556.875147 where: bonds (distance) C4'-P energy: -117.971 bonds (distance) P-C4' energy: -134.099 flat angles C4'-P-C4' energy: -160.291 flat angles P-C4'-P energy: -86.712 tors. eta vs tors. theta energy: -57.802 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1146.107402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.107402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.073696 (E_RNA) where: Base-Base interactions energy: -646.695 where: short stacking energy: -362.421 Base-Backbone interact. energy: 1.523 local terms energy: -517.901465 where: bonds (distance) C4'-P energy: -111.852 bonds (distance) P-C4' energy: -144.779 flat angles C4'-P-C4' energy: -122.104 flat angles P-C4'-P energy: -79.141 tors. eta vs tors. theta energy: -60.025 Dist. restrs. and SS energy: 16.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1101.048662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.048662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.264094 (E_RNA) where: Base-Base interactions energy: -631.321 where: short stacking energy: -327.398 Base-Backbone interact. energy: 0.051 local terms energy: -479.993623 where: bonds (distance) C4'-P energy: -142.872 bonds (distance) P-C4' energy: -121.999 flat angles C4'-P-C4' energy: -134.304 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 10.215 (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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2019.305333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.305333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.552504 (E_RNA) where: Base-Base interactions energy: -1202.315 where: short stacking energy: -709.306 Base-Backbone interact. energy: -1.288 local terms energy: -815.950107 where: bonds (distance) C4'-P energy: -168.512 bonds (distance) P-C4' energy: -163.013 flat angles C4'-P-C4' energy: -175.071 flat angles P-C4'-P energy: -122.474 tors. eta vs tors. theta energy: -186.880 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1812.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.264489 (E_RNA) where: Base-Base interactions energy: -1059.843 where: short stacking energy: -647.045 Base-Backbone interact. energy: 0.726 local terms energy: -757.147372 where: bonds (distance) C4'-P energy: -156.977 bonds (distance) P-C4' energy: -167.295 flat angles C4'-P-C4' energy: -180.442 flat angles P-C4'-P energy: -109.935 tors. eta vs tors. theta energy: -142.498 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1616.250578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.250578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.273702 (E_RNA) where: Base-Base interactions energy: -931.875 where: short stacking energy: -569.635 Base-Backbone interact. energy: -0.504 local terms energy: -707.894162 where: bonds (distance) C4'-P energy: -161.722 bonds (distance) P-C4' energy: -158.939 flat angles C4'-P-C4' energy: -161.092 flat angles P-C4'-P energy: -108.834 tors. eta vs tors. theta energy: -117.308 Dist. restrs. and SS energy: 24.023 (S_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: 8 Temperature: 1.050000 Total energy: -1685.262284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.262284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.774856 (E_RNA) where: Base-Base interactions energy: -968.739 where: short stacking energy: -570.578 Base-Backbone interact. energy: -2.512 local terms energy: -714.523924 where: bonds (distance) C4'-P energy: -148.919 bonds (distance) P-C4' energy: -155.256 flat angles C4'-P-C4' energy: -169.290 flat angles P-C4'-P energy: -113.660 tors. eta vs tors. theta energy: -127.398 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1608.200702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.200702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.873934 (E_RNA) where: Base-Base interactions energy: -939.293 where: short stacking energy: -522.078 Base-Backbone interact. energy: 3.170 local terms energy: -672.750498 where: bonds (distance) C4'-P energy: -137.530 bonds (distance) P-C4' energy: -159.498 flat angles C4'-P-C4' energy: -155.586 flat angles P-C4'-P energy: -106.710 tors. eta vs tors. theta energy: -113.427 Dist. restrs. and SS energy: 0.673 (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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1497.876079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.876079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.549706 (E_RNA) where: Base-Base interactions energy: -887.373 where: short stacking energy: -475.629 Base-Backbone interact. energy: 0.271 local terms energy: -615.447127 where: bonds (distance) C4'-P energy: -147.298 bonds (distance) P-C4' energy: -152.047 flat angles C4'-P-C4' energy: -136.141 flat angles P-C4'-P energy: -84.274 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1451.132468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.132468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.839336 (E_RNA) where: Base-Base interactions energy: -864.298 where: short stacking energy: -471.472 Base-Backbone interact. energy: -1.019 local terms energy: -586.521933 where: bonds (distance) C4'-P energy: -145.280 bonds (distance) P-C4' energy: -128.541 flat angles C4'-P-C4' energy: -151.259 flat angles P-C4'-P energy: -69.643 tors. eta vs tors. theta energy: -91.800 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1346.776221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.776221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.827775 (E_RNA) where: Base-Base interactions energy: -780.362 where: short stacking energy: -424.441 Base-Backbone interact. energy: 1.304 local terms energy: -569.769759 where: bonds (distance) C4'-P energy: -135.007 bonds (distance) P-C4' energy: -130.629 flat angles C4'-P-C4' energy: -138.667 flat angles P-C4'-P energy: -99.641 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1136.122205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.122205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.763801 (E_RNA) where: Base-Base interactions energy: -647.553 where: short stacking energy: -341.473 Base-Backbone interact. energy: 7.444 local terms energy: -507.654993 where: bonds (distance) C4'-P energy: -122.856 bonds (distance) P-C4' energy: -144.086 flat angles C4'-P-C4' energy: -116.655 flat angles P-C4'-P energy: -72.143 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1090.829159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.829159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.877556 (E_RNA) where: Base-Base interactions energy: -611.100 where: short stacking energy: -307.546 Base-Backbone interact. energy: 3.474 local terms energy: -488.252250 where: bonds (distance) C4'-P energy: -118.935 bonds (distance) P-C4' energy: -148.881 flat angles C4'-P-C4' energy: -115.246 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2027.416011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.416011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.770835 (E_RNA) where: Base-Base interactions energy: -1208.351 where: short stacking energy: -726.852 Base-Backbone interact. energy: -1.338 local terms energy: -818.081508 where: bonds (distance) C4'-P energy: -161.120 bonds (distance) P-C4' energy: -179.389 flat angles C4'-P-C4' energy: -192.781 flat angles P-C4'-P energy: -99.538 tors. eta vs tors. theta energy: -185.255 Dist. restrs. and SS energy: 0.355 (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: 9 Temperature: 0.950000 Total energy: -1886.246394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.246394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.541568 (E_RNA) where: Base-Base interactions energy: -1129.383 where: short stacking energy: -667.059 Base-Backbone interact. energy: -0.441 local terms energy: -760.716969 where: bonds (distance) C4'-P energy: -158.191 bonds (distance) P-C4' energy: -147.610 flat angles C4'-P-C4' energy: -176.807 flat angles P-C4'-P energy: -105.925 tors. eta vs tors. theta energy: -172.184 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1624.901441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.901441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.954661 (E_RNA) where: Base-Base interactions energy: -971.060 where: short stacking energy: -537.131 Base-Backbone interact. energy: -0.914 local terms energy: -669.980388 where: bonds (distance) C4'-P energy: -149.557 bonds (distance) P-C4' energy: -171.998 flat angles C4'-P-C4' energy: -143.588 flat angles P-C4'-P energy: -91.737 tors. eta vs tors. theta energy: -113.100 Dist. restrs. and SS energy: 17.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1721.028636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.028636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.177451 (E_RNA) where: Base-Base interactions energy: -998.833 where: short stacking energy: -568.341 Base-Backbone interact. energy: -2.661 local terms energy: -720.683678 where: bonds (distance) C4'-P energy: -158.267 bonds (distance) P-C4' energy: -151.383 flat angles C4'-P-C4' energy: -177.379 flat angles P-C4'-P energy: -95.524 tors. eta vs tors. theta energy: -138.131 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1648.773061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.773061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.509513 (E_RNA) where: Base-Base interactions energy: -977.636 where: short stacking energy: -490.795 Base-Backbone interact. energy: -2.182 local terms energy: -669.692204 where: bonds (distance) C4'-P energy: -144.273 bonds (distance) P-C4' energy: -156.065 flat angles C4'-P-C4' energy: -157.562 flat angles P-C4'-P energy: -107.437 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1537.335058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.335058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.882614 (E_RNA) where: Base-Base interactions energy: -931.622 where: short stacking energy: -495.696 Base-Backbone interact. energy: -4.335 local terms energy: -605.926254 where: bonds (distance) C4'-P energy: -146.333 bonds (distance) P-C4' energy: -140.738 flat angles C4'-P-C4' energy: -145.769 flat angles P-C4'-P energy: -70.620 tors. eta vs tors. theta energy: -102.466 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1480.821906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.821906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.411590 (E_RNA) where: Base-Base interactions energy: -859.331 where: short stacking energy: -434.822 Base-Backbone interact. energy: -1.313 local terms energy: -620.768555 where: bonds (distance) C4'-P energy: -151.752 bonds (distance) P-C4' energy: -155.198 flat angles C4'-P-C4' energy: -148.166 flat angles P-C4'-P energy: -98.659 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1306.436940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.436940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.933399 (E_RNA) where: Base-Base interactions energy: -750.199 where: short stacking energy: -398.571 Base-Backbone interact. energy: 1.627 local terms energy: -558.361754 where: bonds (distance) C4'-P energy: -129.579 bonds (distance) P-C4' energy: -134.664 flat angles C4'-P-C4' energy: -151.416 flat angles P-C4'-P energy: -83.248 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1156.091577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.091577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.205951 (E_RNA) where: Base-Base interactions energy: -657.791 where: short stacking energy: -319.582 Base-Backbone interact. energy: -0.069 local terms energy: -503.345627 where: bonds (distance) C4'-P energy: -146.145 bonds (distance) P-C4' energy: -136.721 flat angles C4'-P-C4' energy: -118.595 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1071.076172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.076172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.243311 (E_RNA) where: Base-Base interactions energy: -625.258 where: short stacking energy: -319.695 Base-Backbone interact. energy: -2.109 local terms energy: -454.876221 where: bonds (distance) C4'-P energy: -114.563 bonds (distance) P-C4' energy: -130.327 flat angles C4'-P-C4' energy: -119.441 flat angles P-C4'-P energy: -62.191 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 11.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2099.640227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.640227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.213410 (E_RNA) where: Base-Base interactions energy: -1259.907 where: short stacking energy: -729.912 Base-Backbone interact. energy: -0.495 local terms energy: -839.811700 where: bonds (distance) C4'-P energy: -161.387 bonds (distance) P-C4' energy: -180.650 flat angles C4'-P-C4' energy: -179.689 flat angles P-C4'-P energy: -129.660 tors. eta vs tors. theta energy: -188.427 Dist. restrs. and SS energy: 0.573 (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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1876.613846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.613846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.019426 (E_RNA) where: Base-Base interactions energy: -1104.397 where: short stacking energy: -666.181 Base-Backbone interact. energy: -0.602 local terms energy: -778.020175 where: bonds (distance) C4'-P energy: -174.051 bonds (distance) P-C4' energy: -148.429 flat angles C4'-P-C4' energy: -174.209 flat angles P-C4'-P energy: -116.505 tors. eta vs tors. theta energy: -164.826 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1894.975517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.975517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.369093 (E_RNA) where: Base-Base interactions energy: -1123.814 where: short stacking energy: -637.130 Base-Backbone interact. energy: -1.164 local terms energy: -770.390919 where: bonds (distance) C4'-P energy: -154.180 bonds (distance) P-C4' energy: -166.130 flat angles C4'-P-C4' energy: -167.425 flat angles P-C4'-P energy: -115.446 tors. eta vs tors. theta energy: -167.211 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1562.026721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.026721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.919408 (E_RNA) where: Base-Base interactions energy: -919.876 where: short stacking energy: -499.766 Base-Backbone interact. energy: -2.404 local terms energy: -658.638941 where: bonds (distance) C4'-P energy: -135.518 bonds (distance) P-C4' energy: -149.370 flat angles C4'-P-C4' energy: -164.149 flat angles P-C4'-P energy: -110.894 tors. eta vs tors. theta energy: -98.707 Dist. restrs. and SS energy: 18.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1649.020160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.020160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.067716 (E_RNA) where: Base-Base interactions energy: -991.722 where: short stacking energy: -558.829 Base-Backbone interact. energy: 3.424 local terms energy: -662.769477 where: bonds (distance) C4'-P energy: -129.260 bonds (distance) P-C4' energy: -149.789 flat angles C4'-P-C4' energy: -159.915 flat angles P-C4'-P energy: -98.752 tors. eta vs tors. theta energy: -125.054 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1642.137452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.137452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.496110 (E_RNA) where: Base-Base interactions energy: -993.658 where: short stacking energy: -526.743 Base-Backbone interact. energy: -0.954 local terms energy: -647.883792 where: bonds (distance) C4'-P energy: -153.640 bonds (distance) P-C4' energy: -131.662 flat angles C4'-P-C4' energy: -156.603 flat angles P-C4'-P energy: -99.936 tors. eta vs tors. theta energy: -106.042 Dist. restrs. and SS energy: 0.359 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1457.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.174563 (E_RNA) where: Base-Base interactions energy: -854.721 where: short stacking energy: -461.495 Base-Backbone interact. energy: -1.885 local terms energy: -601.568650 where: bonds (distance) C4'-P energy: -145.257 bonds (distance) P-C4' energy: -150.580 flat angles C4'-P-C4' energy: -149.340 flat angles P-C4'-P energy: -64.892 tors. eta vs tors. theta energy: -91.500 Dist. restrs. and SS energy: 0.846 (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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1311.592899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.592899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.179421 (E_RNA) where: Base-Base interactions energy: -778.392 where: short stacking energy: -424.304 Base-Backbone interact. energy: 1.883 local terms energy: -535.670476 where: bonds (distance) C4'-P energy: -135.260 bonds (distance) P-C4' energy: -146.560 flat angles C4'-P-C4' energy: -133.161 flat angles P-C4'-P energy: -81.485 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1167.818867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.818867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.177178 (E_RNA) where: Base-Base interactions energy: -655.421 where: short stacking energy: -356.854 Base-Backbone interact. energy: 4.200 local terms energy: -531.956636 where: bonds (distance) C4'-P energy: -157.690 bonds (distance) P-C4' energy: -134.307 flat angles C4'-P-C4' energy: -124.163 flat angles P-C4'-P energy: -68.267 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1179.324222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.324222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.667277 (E_RNA) where: Base-Base interactions energy: -692.093 where: short stacking energy: -364.851 Base-Backbone interact. energy: -3.976 local terms energy: -490.598484 where: bonds (distance) C4'-P energy: -133.507 bonds (distance) P-C4' energy: -130.470 flat angles C4'-P-C4' energy: -111.643 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2106.282794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.282794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.891909 (E_RNA) where: Base-Base interactions energy: -1294.784 where: short stacking energy: -741.978 Base-Backbone interact. energy: -1.890 local terms energy: -810.218184 where: bonds (distance) C4'-P energy: -175.785 bonds (distance) P-C4' energy: -172.414 flat angles C4'-P-C4' energy: -164.388 flat angles P-C4'-P energy: -115.303 tors. eta vs tors. theta energy: -182.329 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1941.947079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.947079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.310153 (E_RNA) where: Base-Base interactions energy: -1151.366 where: short stacking energy: -663.398 Base-Backbone interact. energy: -2.560 local terms energy: -788.384305 where: bonds (distance) C4'-P energy: -159.324 bonds (distance) P-C4' energy: -156.707 flat angles C4'-P-C4' energy: -173.942 flat angles P-C4'-P energy: -124.408 tors. eta vs tors. theta energy: -174.002 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1795.416492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.416492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.365065 (E_RNA) where: Base-Base interactions energy: -1060.263 where: short stacking energy: -589.141 Base-Backbone interact. energy: -1.140 local terms energy: -736.961574 where: bonds (distance) C4'-P energy: -163.574 bonds (distance) P-C4' energy: -172.449 flat angles C4'-P-C4' energy: -167.070 flat angles P-C4'-P energy: -107.066 tors. eta vs tors. theta energy: -126.803 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1755.680693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.680693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.107689 (E_RNA) where: Base-Base interactions energy: -1039.405 where: short stacking energy: -599.158 Base-Backbone interact. energy: -2.644 local terms energy: -717.058890 where: bonds (distance) C4'-P energy: -158.058 bonds (distance) P-C4' energy: -161.333 flat angles C4'-P-C4' energy: -164.184 flat angles P-C4'-P energy: -95.569 tors. eta vs tors. theta energy: -137.915 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1477.992220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.992220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.499318 (E_RNA) where: Base-Base interactions energy: -876.280 where: short stacking energy: -500.573 Base-Backbone interact. energy: 1.573 local terms energy: -623.791708 where: bonds (distance) C4'-P energy: -143.612 bonds (distance) P-C4' energy: -151.885 flat angles C4'-P-C4' energy: -160.155 flat angles P-C4'-P energy: -82.307 tors. eta vs tors. theta energy: -85.833 Dist. restrs. and SS energy: 20.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1671.202249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.202249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.570475 (E_RNA) where: Base-Base interactions energy: -1037.269 where: short stacking energy: -517.391 Base-Backbone interact. energy: -1.984 local terms energy: -632.317093 where: bonds (distance) C4'-P energy: -154.892 bonds (distance) P-C4' energy: -139.925 flat angles C4'-P-C4' energy: -144.011 flat angles P-C4'-P energy: -73.315 tors. eta vs tors. theta energy: -120.174 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1529.609429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.609429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.188755 (E_RNA) where: Base-Base interactions energy: -895.753 where: short stacking energy: -457.551 Base-Backbone interact. energy: -2.019 local terms energy: -632.416785 where: bonds (distance) C4'-P energy: -144.473 bonds (distance) P-C4' energy: -139.974 flat angles C4'-P-C4' energy: -145.253 flat angles P-C4'-P energy: -94.425 tors. eta vs tors. theta energy: -108.292 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1345.090852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.090852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.092778 (E_RNA) where: Base-Base interactions energy: -752.924 where: short stacking energy: -414.553 Base-Backbone interact. energy: -3.359 local terms energy: -589.809620 where: bonds (distance) C4'-P energy: -137.723 bonds (distance) P-C4' energy: -154.344 flat angles C4'-P-C4' energy: -145.193 flat angles P-C4'-P energy: -85.059 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1160.295581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.295581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.129625 (E_RNA) where: Base-Base interactions energy: -653.542 where: short stacking energy: -338.291 Base-Backbone interact. energy: 0.973 local terms energy: -522.561164 where: bonds (distance) C4'-P energy: -135.986 bonds (distance) P-C4' energy: -146.226 flat angles C4'-P-C4' energy: -133.672 flat angles P-C4'-P energy: -76.860 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 14.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1170.385085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.385085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.905508 (E_RNA) where: Base-Base interactions energy: -704.058 where: short stacking energy: -368.049 Base-Backbone interact. energy: 1.073 local terms energy: -470.920622 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -133.849 flat angles C4'-P-C4' energy: -101.372 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2114.204620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.204620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.082357 (E_RNA) where: Base-Base interactions energy: -1272.525 where: short stacking energy: -726.870 Base-Backbone interact. energy: -2.182 local terms energy: -840.375196 where: bonds (distance) C4'-P energy: -176.238 bonds (distance) P-C4' energy: -169.202 flat angles C4'-P-C4' energy: -187.004 flat angles P-C4'-P energy: -123.651 tors. eta vs tors. theta energy: -184.280 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2011.542096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.542096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.072571 (E_RNA) where: Base-Base interactions energy: -1232.450 where: short stacking energy: -698.954 Base-Backbone interact. energy: -5.225 local terms energy: -774.397685 where: bonds (distance) C4'-P energy: -157.855 bonds (distance) P-C4' energy: -156.044 flat angles C4'-P-C4' energy: -178.600 flat angles P-C4'-P energy: -104.652 tors. eta vs tors. theta energy: -177.247 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1850.611808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.611808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.358630 (E_RNA) where: Base-Base interactions energy: -1091.367 where: short stacking energy: -609.012 Base-Backbone interact. energy: -1.124 local terms energy: -760.867990 where: bonds (distance) C4'-P energy: -154.111 bonds (distance) P-C4' energy: -164.065 flat angles C4'-P-C4' energy: -180.991 flat angles P-C4'-P energy: -113.454 tors. eta vs tors. theta energy: -148.247 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1826.796541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.796541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.845454 (E_RNA) where: Base-Base interactions energy: -1100.553 where: short stacking energy: -624.984 Base-Backbone interact. energy: -3.570 local terms energy: -726.722031 where: bonds (distance) C4'-P energy: -169.938 bonds (distance) P-C4' energy: -144.347 flat angles C4'-P-C4' energy: -152.000 flat angles P-C4'-P energy: -112.319 tors. eta vs tors. theta energy: -148.118 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1779.412940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.412940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.907992 (E_RNA) where: Base-Base interactions energy: -1086.115 where: short stacking energy: -601.679 Base-Backbone interact. energy: -0.688 local terms energy: -693.105111 where: bonds (distance) C4'-P energy: -134.393 bonds (distance) P-C4' energy: -146.122 flat angles C4'-P-C4' energy: -164.936 flat angles P-C4'-P energy: -106.902 tors. eta vs tors. theta energy: -140.751 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1415.655846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.655846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.233436 (E_RNA) where: Base-Base interactions energy: -835.834 where: short stacking energy: -461.912 Base-Backbone interact. energy: 0.132 local terms energy: -598.531875 where: bonds (distance) C4'-P energy: -161.890 bonds (distance) P-C4' energy: -135.643 flat angles C4'-P-C4' energy: -136.767 flat angles P-C4'-P energy: -81.992 tors. eta vs tors. theta energy: -82.240 Dist. restrs. and SS energy: 18.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1422.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.037624 (E_RNA) where: Base-Base interactions energy: -779.498 where: short stacking energy: -420.848 Base-Backbone interact. energy: -0.345 local terms energy: -643.194190 where: bonds (distance) C4'-P energy: -148.919 bonds (distance) P-C4' energy: -162.236 flat angles C4'-P-C4' energy: -152.008 flat angles P-C4'-P energy: -97.653 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1412.090342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.090342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.717659 (E_RNA) where: Base-Base interactions energy: -825.348 where: short stacking energy: -451.510 Base-Backbone interact. energy: 1.100 local terms energy: -588.470093 where: bonds (distance) C4'-P energy: -127.297 bonds (distance) P-C4' energy: -171.993 flat angles C4'-P-C4' energy: -146.271 flat angles P-C4'-P energy: -76.102 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1180.260868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.260868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.575721 (E_RNA) where: Base-Base interactions energy: -664.015 where: short stacking energy: -367.112 Base-Backbone interact. energy: 2.727 local terms energy: -529.287225 where: bonds (distance) C4'-P energy: -119.019 bonds (distance) P-C4' energy: -139.442 flat angles C4'-P-C4' energy: -134.181 flat angles P-C4'-P energy: -94.429 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1105.470213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.470213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.321000 (E_RNA) where: Base-Base interactions energy: -648.688 where: short stacking energy: -344.350 Base-Backbone interact. energy: 3.207 local terms energy: -471.839730 where: bonds (distance) C4'-P energy: -132.462 bonds (distance) P-C4' energy: -131.180 flat angles C4'-P-C4' energy: -109.370 flat angles P-C4'-P energy: -76.620 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2095.519939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.519939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.205639 (E_RNA) where: Base-Base interactions energy: -1250.839 where: short stacking energy: -723.053 Base-Backbone interact. energy: -2.673 local terms energy: -842.694080 where: bonds (distance) C4'-P energy: -170.151 bonds (distance) P-C4' energy: -166.435 flat angles C4'-P-C4' energy: -194.813 flat angles P-C4'-P energy: -118.155 tors. eta vs tors. theta energy: -193.141 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1940.676113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.676113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.964850 (E_RNA) where: Base-Base interactions energy: -1164.364 where: short stacking energy: -667.369 Base-Backbone interact. energy: 0.832 local terms energy: -777.432855 where: bonds (distance) C4'-P energy: -146.466 bonds (distance) P-C4' energy: -169.640 flat angles C4'-P-C4' energy: -185.373 flat angles P-C4'-P energy: -110.638 tors. eta vs tors. theta energy: -165.317 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1814.924671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.924671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.581934 (E_RNA) where: Base-Base interactions energy: -1062.281 where: short stacking energy: -600.399 Base-Backbone interact. energy: -3.292 local terms energy: -753.009343 where: bonds (distance) C4'-P energy: -160.496 bonds (distance) P-C4' energy: -155.019 flat angles C4'-P-C4' energy: -180.453 flat angles P-C4'-P energy: -119.710 tors. eta vs tors. theta energy: -137.332 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1841.855807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.855807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.832103 (E_RNA) where: Base-Base interactions energy: -1096.052 where: short stacking energy: -596.860 Base-Backbone interact. energy: -0.418 local terms energy: -748.361574 where: bonds (distance) C4'-P energy: -163.345 bonds (distance) P-C4' energy: -165.567 flat angles C4'-P-C4' energy: -168.054 flat angles P-C4'-P energy: -99.170 tors. eta vs tors. theta energy: -152.226 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1808.395927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.395927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.996841 (E_RNA) where: Base-Base interactions energy: -1089.927 where: short stacking energy: -562.365 Base-Backbone interact. energy: -1.224 local terms energy: -717.845453 where: bonds (distance) C4'-P energy: -144.289 bonds (distance) P-C4' energy: -171.697 flat angles C4'-P-C4' energy: -160.763 flat angles P-C4'-P energy: -106.759 tors. eta vs tors. theta energy: -134.338 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1433.853448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.853448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.486997 (E_RNA) where: Base-Base interactions energy: -849.206 where: short stacking energy: -451.185 Base-Backbone interact. energy: -0.088 local terms energy: -591.192919 where: bonds (distance) C4'-P energy: -133.639 bonds (distance) P-C4' energy: -135.970 flat angles C4'-P-C4' energy: -141.963 flat angles P-C4'-P energy: -92.050 tors. eta vs tors. theta energy: -87.571 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1404.292645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.292645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.908439 (E_RNA) where: Base-Base interactions energy: -807.554 where: short stacking energy: -415.905 Base-Backbone interact. energy: 2.439 local terms energy: -599.793631 where: bonds (distance) C4'-P energy: -138.597 bonds (distance) P-C4' energy: -143.955 flat angles C4'-P-C4' energy: -153.043 flat angles P-C4'-P energy: -89.559 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1351.325398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.325398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.500987 (E_RNA) where: Base-Base interactions energy: -779.905 where: short stacking energy: -416.891 Base-Backbone interact. energy: 5.617 local terms energy: -578.213055 where: bonds (distance) C4'-P energy: -153.496 bonds (distance) P-C4' energy: -132.447 flat angles C4'-P-C4' energy: -155.250 flat angles P-C4'-P energy: -83.978 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1238.398842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.599057 (E_RNA) where: Base-Base interactions energy: -683.844 where: short stacking energy: -376.737 Base-Backbone interact. energy: -3.069 local terms energy: -554.686173 where: bonds (distance) C4'-P energy: -125.958 bonds (distance) P-C4' energy: -158.283 flat angles C4'-P-C4' energy: -123.460 flat angles P-C4'-P energy: -81.748 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1113.534044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.534044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.395386 (E_RNA) where: Base-Base interactions energy: -611.983 where: short stacking energy: -347.066 Base-Backbone interact. energy: 3.442 local terms energy: -521.854586 where: bonds (distance) C4'-P energy: -127.420 bonds (distance) P-C4' energy: -146.638 flat angles C4'-P-C4' energy: -113.740 flat angles P-C4'-P energy: -95.312 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 16.861 (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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2106.725048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.725048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.434958 (E_RNA) where: Base-Base interactions energy: -1263.862 where: short stacking energy: -744.316 Base-Backbone interact. energy: -1.459 local terms energy: -842.114182 where: bonds (distance) C4'-P energy: -160.629 bonds (distance) P-C4' energy: -164.718 flat angles C4'-P-C4' energy: -186.434 flat angles P-C4'-P energy: -132.255 tors. eta vs tors. theta energy: -198.078 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -2021.691524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.691524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.040838 (E_RNA) where: Base-Base interactions energy: -1231.858 where: short stacking energy: -710.980 Base-Backbone interact. energy: 1.306 local terms energy: -791.488718 where: bonds (distance) C4'-P energy: -139.833 bonds (distance) P-C4' energy: -179.986 flat angles C4'-P-C4' energy: -172.884 flat angles P-C4'-P energy: -116.403 tors. eta vs tors. theta energy: -182.383 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1841.784366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.608542 (E_RNA) where: Base-Base interactions energy: -1093.136 where: short stacking energy: -633.770 Base-Backbone interact. energy: -1.632 local terms energy: -749.840912 where: bonds (distance) C4'-P energy: -154.571 bonds (distance) P-C4' energy: -169.786 flat angles C4'-P-C4' energy: -171.930 flat angles P-C4'-P energy: -108.349 tors. eta vs tors. theta energy: -145.204 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1866.018642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.018642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.527230 (E_RNA) where: Base-Base interactions energy: -1129.977 where: short stacking energy: -600.182 Base-Backbone interact. energy: -0.703 local terms energy: -735.847547 where: bonds (distance) C4'-P energy: -156.144 bonds (distance) P-C4' energy: -151.593 flat angles C4'-P-C4' energy: -168.879 flat angles P-C4'-P energy: -106.070 tors. eta vs tors. theta energy: -153.161 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1802.899768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.899768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.496066 (E_RNA) where: Base-Base interactions energy: -1138.437 where: short stacking energy: -621.549 Base-Backbone interact. energy: -2.246 local terms energy: -662.812827 where: bonds (distance) C4'-P energy: -133.008 bonds (distance) P-C4' energy: -150.322 flat angles C4'-P-C4' energy: -160.570 flat angles P-C4'-P energy: -81.588 tors. eta vs tors. theta energy: -137.325 Dist. restrs. and SS energy: 0.596 (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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1478.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.061566 (E_RNA) where: Base-Base interactions energy: -870.996 where: short stacking energy: -472.009 Base-Backbone interact. energy: 3.206 local terms energy: -613.271926 where: bonds (distance) C4'-P energy: -134.195 bonds (distance) P-C4' energy: -142.481 flat angles C4'-P-C4' energy: -157.035 flat angles P-C4'-P energy: -94.822 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1411.864962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.864962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.760780 (E_RNA) where: Base-Base interactions energy: -807.443 where: short stacking energy: -476.550 Base-Backbone interact. energy: -2.023 local terms energy: -603.294829 where: bonds (distance) C4'-P energy: -139.463 bonds (distance) P-C4' energy: -144.056 flat angles C4'-P-C4' energy: -141.760 flat angles P-C4'-P energy: -95.973 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1331.948007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.948007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.699593 (E_RNA) where: Base-Base interactions energy: -756.118 where: short stacking energy: -404.262 Base-Backbone interact. energy: -2.988 local terms energy: -573.593575 where: bonds (distance) C4'-P energy: -127.343 bonds (distance) P-C4' energy: -142.417 flat angles C4'-P-C4' energy: -143.369 flat angles P-C4'-P energy: -109.416 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1211.919214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.919214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.287023 (E_RNA) where: Base-Base interactions energy: -713.279 where: short stacking energy: -359.397 Base-Backbone interact. energy: -3.677 local terms energy: -499.331771 where: bonds (distance) C4'-P energy: -130.134 bonds (distance) P-C4' energy: -143.126 flat angles C4'-P-C4' energy: -108.554 flat angles P-C4'-P energy: -68.667 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1107.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.014387 (E_RNA) where: Base-Base interactions energy: -652.506 where: short stacking energy: -362.384 Base-Backbone interact. energy: 5.470 local terms energy: -469.978259 where: bonds (distance) C4'-P energy: -110.681 bonds (distance) P-C4' energy: -141.482 flat angles C4'-P-C4' energy: -124.374 flat angles P-C4'-P energy: -68.213 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2073.240649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.240649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.193424 (E_RNA) where: Base-Base interactions energy: -1257.612 where: short stacking energy: -755.612 Base-Backbone interact. energy: -1.495 local terms energy: -815.086904 where: bonds (distance) C4'-P energy: -166.684 bonds (distance) P-C4' energy: -164.421 flat angles C4'-P-C4' energy: -173.321 flat angles P-C4'-P energy: -116.616 tors. eta vs tors. theta energy: -194.044 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2023.580784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.580784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.785810 (E_RNA) where: Base-Base interactions energy: -1214.254 where: short stacking energy: -712.765 Base-Backbone interact. energy: -2.850 local terms energy: -806.681948 where: bonds (distance) C4'-P energy: -154.151 bonds (distance) P-C4' energy: -158.059 flat angles C4'-P-C4' energy: -190.851 flat angles P-C4'-P energy: -119.753 tors. eta vs tors. theta energy: -183.868 Dist. restrs. and SS energy: 0.205 (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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1890.662080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.662080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.655773 (E_RNA) where: Base-Base interactions energy: -1114.829 where: short stacking energy: -638.095 Base-Backbone interact. energy: -2.188 local terms energy: -778.638702 where: bonds (distance) C4'-P energy: -169.762 bonds (distance) P-C4' energy: -157.399 flat angles C4'-P-C4' energy: -182.350 flat angles P-C4'-P energy: -105.944 tors. eta vs tors. theta energy: -163.183 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1926.386356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.386356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.903185 (E_RNA) where: Base-Base interactions energy: -1194.125 where: short stacking energy: -638.883 Base-Backbone interact. energy: -2.766 local terms energy: -730.011546 where: bonds (distance) C4'-P energy: -151.319 bonds (distance) P-C4' energy: -147.148 flat angles C4'-P-C4' energy: -165.870 flat angles P-C4'-P energy: -107.240 tors. eta vs tors. theta energy: -158.434 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1784.746723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.746723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.180413 (E_RNA) where: Base-Base interactions energy: -1099.804 where: short stacking energy: -562.863 Base-Backbone interact. energy: 0.603 local terms energy: -685.979555 where: bonds (distance) C4'-P energy: -143.544 bonds (distance) P-C4' energy: -156.991 flat angles C4'-P-C4' energy: -163.084 flat angles P-C4'-P energy: -91.348 tors. eta vs tors. theta energy: -131.013 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1579.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.199211 (E_RNA) where: Base-Base interactions energy: -942.884 where: short stacking energy: -493.112 Base-Backbone interact. energy: -0.450 local terms energy: -637.864873 where: bonds (distance) C4'-P energy: -145.050 bonds (distance) P-C4' energy: -152.679 flat angles C4'-P-C4' energy: -139.593 flat angles P-C4'-P energy: -110.405 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1493.075253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.075253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.343460 (E_RNA) where: Base-Base interactions energy: -856.354 where: short stacking energy: -454.385 Base-Backbone interact. energy: 4.496 local terms energy: -642.486159 where: bonds (distance) C4'-P energy: -150.653 bonds (distance) P-C4' energy: -148.535 flat angles C4'-P-C4' energy: -153.765 flat angles P-C4'-P energy: -95.569 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: 1.268 (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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1383.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.689564 (E_RNA) where: Base-Base interactions energy: -798.741 where: short stacking energy: -444.135 Base-Backbone interact. energy: -1.436 local terms energy: -583.513220 where: bonds (distance) C4'-P energy: -156.367 bonds (distance) P-C4' energy: -147.767 flat angles C4'-P-C4' energy: -128.419 flat angles P-C4'-P energy: -74.616 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1219.262171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.262171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.614341 (E_RNA) where: Base-Base interactions energy: -705.721 where: short stacking energy: -379.799 Base-Backbone interact. energy: -1.685 local terms energy: -522.207612 where: bonds (distance) C4'-P energy: -123.410 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -114.549 flat angles P-C4'-P energy: -88.766 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1188.708134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.708134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.844175 (E_RNA) where: Base-Base interactions energy: -726.041 where: short stacking energy: -367.371 Base-Backbone interact. energy: 3.005 local terms energy: -466.807596 where: bonds (distance) C4'-P energy: -124.361 bonds (distance) P-C4' energy: -125.029 flat angles C4'-P-C4' energy: -123.095 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2158.456645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.456645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.133525 (E_RNA) where: Base-Base interactions energy: -1344.044 where: short stacking energy: -764.047 Base-Backbone interact. energy: -1.848 local terms energy: -813.241299 where: bonds (distance) C4'-P energy: -159.760 bonds (distance) P-C4' energy: -163.223 flat angles C4'-P-C4' energy: -183.659 flat angles P-C4'-P energy: -117.033 tors. eta vs tors. theta energy: -189.566 Dist. restrs. and SS energy: 0.677 (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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1987.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.016351 (E_RNA) where: Base-Base interactions energy: -1193.585 where: short stacking energy: -705.195 Base-Backbone interact. energy: 1.551 local terms energy: -796.982238 where: bonds (distance) C4'-P energy: -156.730 bonds (distance) P-C4' energy: -166.908 flat angles C4'-P-C4' energy: -181.659 flat angles P-C4'-P energy: -116.095 tors. eta vs tors. theta energy: -175.590 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1998.906590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.906590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.054437 (E_RNA) where: Base-Base interactions energy: -1244.612 where: short stacking energy: -679.493 Base-Backbone interact. energy: -0.481 local terms energy: -753.961467 where: bonds (distance) C4'-P energy: -143.898 bonds (distance) P-C4' energy: -166.276 flat angles C4'-P-C4' energy: -169.803 flat angles P-C4'-P energy: -100.733 tors. eta vs tors. theta energy: -173.251 Dist. restrs. and SS energy: 0.148 (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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1754.481663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.887376 (E_RNA) where: Base-Base interactions energy: -1053.711 where: short stacking energy: -576.216 Base-Backbone interact. energy: -2.887 local terms energy: -701.289173 where: bonds (distance) C4'-P energy: -153.946 bonds (distance) P-C4' energy: -163.483 flat angles C4'-P-C4' energy: -169.392 flat angles P-C4'-P energy: -78.509 tors. eta vs tors. theta energy: -135.959 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1813.477558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.477558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.148143 (E_RNA) where: Base-Base interactions energy: -1111.299 where: short stacking energy: -583.682 Base-Backbone interact. energy: -3.670 local terms energy: -699.178752 where: bonds (distance) C4'-P energy: -141.911 bonds (distance) P-C4' energy: -157.883 flat angles C4'-P-C4' energy: -166.165 flat angles P-C4'-P energy: -99.275 tors. eta vs tors. theta energy: -133.945 Dist. restrs. and SS energy: 0.671 (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: 16 Temperature: 1.150000 Total energy: -1572.664235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.664235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.808010 (E_RNA) where: Base-Base interactions energy: -970.746 where: short stacking energy: -482.040 Base-Backbone interact. energy: -1.269 local terms energy: -603.793225 where: bonds (distance) C4'-P energy: -140.251 bonds (distance) P-C4' energy: -146.070 flat angles C4'-P-C4' energy: -140.132 flat angles P-C4'-P energy: -75.074 tors. eta vs tors. theta energy: -102.266 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1525.765908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.765908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.810136 (E_RNA) where: Base-Base interactions energy: -894.741 where: short stacking energy: -453.300 Base-Backbone interact. energy: -1.304 local terms energy: -630.764685 where: bonds (distance) C4'-P energy: -153.723 bonds (distance) P-C4' energy: -145.912 flat angles C4'-P-C4' energy: -131.993 flat angles P-C4'-P energy: -102.364 tors. eta vs tors. theta energy: -96.772 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1336.334232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.334232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.155831 (E_RNA) where: Base-Base interactions energy: -788.351 where: short stacking energy: -407.125 Base-Backbone interact. energy: -4.316 local terms energy: -544.488895 where: bonds (distance) C4'-P energy: -127.225 bonds (distance) P-C4' energy: -120.295 flat angles C4'-P-C4' energy: -138.778 flat angles P-C4'-P energy: -104.937 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1308.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.374203 (E_RNA) where: Base-Base interactions energy: -750.320 where: short stacking energy: -392.699 Base-Backbone interact. energy: 0.914 local terms energy: -559.968004 where: bonds (distance) C4'-P energy: -137.646 bonds (distance) P-C4' energy: -159.525 flat angles C4'-P-C4' energy: -136.796 flat angles P-C4'-P energy: -73.748 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1171.147458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.147458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.056385 (E_RNA) where: Base-Base interactions energy: -711.518 where: short stacking energy: -347.247 Base-Backbone interact. energy: 8.148 local terms energy: -468.686235 where: bonds (distance) C4'-P energy: -135.749 bonds (distance) P-C4' energy: -142.001 flat angles C4'-P-C4' energy: -111.430 flat angles P-C4'-P energy: -62.407 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2144.113025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.113025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.286660 (E_RNA) where: Base-Base interactions energy: -1325.806 where: short stacking energy: -753.610 Base-Backbone interact. energy: -4.658 local terms energy: -813.822282 where: bonds (distance) C4'-P energy: -159.420 bonds (distance) P-C4' energy: -171.709 flat angles C4'-P-C4' energy: -180.037 flat angles P-C4'-P energy: -113.640 tors. eta vs tors. theta energy: -189.016 Dist. restrs. and SS energy: 0.174 (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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2142.214126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.214126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.673034 (E_RNA) where: Base-Base interactions energy: -1345.029 where: short stacking energy: -714.093 Base-Backbone interact. energy: -2.653 local terms energy: -794.990174 where: bonds (distance) C4'-P energy: -153.890 bonds (distance) P-C4' energy: -167.966 flat angles C4'-P-C4' energy: -178.037 flat angles P-C4'-P energy: -97.294 tors. eta vs tors. theta energy: -197.803 Dist. restrs. and SS energy: 0.459 (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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1944.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.589357 (E_RNA) where: Base-Base interactions energy: -1205.699 where: short stacking energy: -693.325 Base-Backbone interact. energy: -0.565 local terms energy: -738.325419 where: bonds (distance) C4'-P energy: -162.010 bonds (distance) P-C4' energy: -142.516 flat angles C4'-P-C4' energy: -163.447 flat angles P-C4'-P energy: -96.435 tors. eta vs tors. theta energy: -173.918 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1869.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.102787 (E_RNA) where: Base-Base interactions energy: -1174.437 where: short stacking energy: -633.034 Base-Backbone interact. energy: 4.270 local terms energy: -699.935626 where: bonds (distance) C4'-P energy: -147.802 bonds (distance) P-C4' energy: -150.249 flat angles C4'-P-C4' energy: -147.138 flat angles P-C4'-P energy: -108.245 tors. eta vs tors. theta energy: -146.501 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1685.538592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.538592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.715999 (E_RNA) where: Base-Base interactions energy: -995.719 where: short stacking energy: -553.184 Base-Backbone interact. energy: -0.370 local terms energy: -692.627692 where: bonds (distance) C4'-P energy: -150.480 bonds (distance) P-C4' energy: -148.558 flat angles C4'-P-C4' energy: -178.453 flat angles P-C4'-P energy: -87.724 tors. eta vs tors. theta energy: -127.413 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1601.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.229973 (E_RNA) where: Base-Base interactions energy: -960.573 where: short stacking energy: -497.908 Base-Backbone interact. energy: 0.718 local terms energy: -644.375555 where: bonds (distance) C4'-P energy: -141.601 bonds (distance) P-C4' energy: -155.774 flat angles C4'-P-C4' energy: -149.047 flat angles P-C4'-P energy: -85.652 tors. eta vs tors. theta energy: -112.301 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1527.651897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.651897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.109981 (E_RNA) where: Base-Base interactions energy: -916.674 where: short stacking energy: -493.339 Base-Backbone interact. energy: -2.657 local terms energy: -609.778929 where: bonds (distance) C4'-P energy: -138.797 bonds (distance) P-C4' energy: -139.843 flat angles C4'-P-C4' energy: -147.968 flat angles P-C4'-P energy: -76.421 tors. eta vs tors. theta energy: -106.750 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1367.392260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.392260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.221885 (E_RNA) where: Base-Base interactions energy: -808.227 where: short stacking energy: -399.326 Base-Backbone interact. energy: 2.604 local terms energy: -562.598894 where: bonds (distance) C4'-P energy: -140.612 bonds (distance) P-C4' energy: -139.356 flat angles C4'-P-C4' energy: -142.709 flat angles P-C4'-P energy: -88.242 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1313.896258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.896258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.493294 (E_RNA) where: Base-Base interactions energy: -782.685 where: short stacking energy: -387.857 Base-Backbone interact. energy: -1.772 local terms energy: -530.036964 where: bonds (distance) C4'-P energy: -132.533 bonds (distance) P-C4' energy: -155.672 flat angles C4'-P-C4' energy: -118.202 flat angles P-C4'-P energy: -69.604 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1234.150842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.150842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.161968 (E_RNA) where: Base-Base interactions energy: -712.936 where: short stacking energy: -360.564 Base-Backbone interact. energy: -0.320 local terms energy: -521.905188 where: bonds (distance) C4'-P energy: -135.189 bonds (distance) P-C4' energy: -135.980 flat angles C4'-P-C4' energy: -127.195 flat angles P-C4'-P energy: -74.072 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2240.874013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.874013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.960895 (E_RNA) where: Base-Base interactions energy: -1407.744 where: short stacking energy: -785.223 Base-Backbone interact. energy: -1.777 local terms energy: -831.440298 where: bonds (distance) C4'-P energy: -167.231 bonds (distance) P-C4' energy: -166.153 flat angles C4'-P-C4' energy: -173.840 flat angles P-C4'-P energy: -119.472 tors. eta vs tors. theta energy: -204.745 Dist. restrs. and SS energy: 0.087 (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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2088.347277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.347277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.689933 (E_RNA) where: Base-Base interactions energy: -1293.767 where: short stacking energy: -694.067 Base-Backbone interact. energy: -3.319 local terms energy: -791.603833 where: bonds (distance) C4'-P energy: -151.784 bonds (distance) P-C4' energy: -177.689 flat angles C4'-P-C4' energy: -177.457 flat angles P-C4'-P energy: -114.041 tors. eta vs tors. theta energy: -170.632 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1953.160790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.160790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.826915 (E_RNA) where: Base-Base interactions energy: -1193.719 where: short stacking energy: -637.408 Base-Backbone interact. energy: 0.249 local terms energy: -760.357081 where: bonds (distance) C4'-P energy: -151.858 bonds (distance) P-C4' energy: -170.708 flat angles C4'-P-C4' energy: -162.525 flat angles P-C4'-P energy: -109.463 tors. eta vs tors. theta energy: -165.804 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1876.497933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.497933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.021759 (E_RNA) where: Base-Base interactions energy: -1147.596 where: short stacking energy: -559.200 Base-Backbone interact. energy: -2.052 local terms energy: -727.373913 where: bonds (distance) C4'-P energy: -135.751 bonds (distance) P-C4' energy: -162.305 flat angles C4'-P-C4' energy: -164.880 flat angles P-C4'-P energy: -118.170 tors. eta vs tors. theta energy: -146.268 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1685.264072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.264072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.350554 (E_RNA) where: Base-Base interactions energy: -1038.504 where: short stacking energy: -562.238 Base-Backbone interact. energy: -0.347 local terms energy: -650.499412 where: bonds (distance) C4'-P energy: -140.321 bonds (distance) P-C4' energy: -156.173 flat angles C4'-P-C4' energy: -156.191 flat angles P-C4'-P energy: -91.698 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1635.362612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.362612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.289601 (E_RNA) where: Base-Base interactions energy: -972.586 where: short stacking energy: -516.480 Base-Backbone interact. energy: 0.420 local terms energy: -664.124303 where: bonds (distance) C4'-P energy: -140.165 bonds (distance) P-C4' energy: -163.294 flat angles C4'-P-C4' energy: -155.976 flat angles P-C4'-P energy: -83.391 tors. eta vs tors. theta energy: -121.298 Dist. restrs. and SS energy: 0.927 (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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1489.482423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.482423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.875267 (E_RNA) where: Base-Base interactions energy: -885.691 where: short stacking energy: -435.096 Base-Backbone interact. energy: 0.821 local terms energy: -605.004925 where: bonds (distance) C4'-P energy: -165.289 bonds (distance) P-C4' energy: -140.324 flat angles C4'-P-C4' energy: -153.654 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1329.682181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.682181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.996353 (E_RNA) where: Base-Base interactions energy: -781.977 where: short stacking energy: -421.948 Base-Backbone interact. energy: 2.910 local terms energy: -550.929862 where: bonds (distance) C4'-P energy: -118.987 bonds (distance) P-C4' energy: -143.253 flat angles C4'-P-C4' energy: -142.917 flat angles P-C4'-P energy: -90.850 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1391.081332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.081332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.445541 (E_RNA) where: Base-Base interactions energy: -875.911 where: short stacking energy: -424.146 Base-Backbone interact. energy: -3.836 local terms energy: -511.699196 where: bonds (distance) C4'-P energy: -119.337 bonds (distance) P-C4' energy: -117.612 flat angles C4'-P-C4' energy: -134.156 flat angles P-C4'-P energy: -80.613 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1231.631065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.631065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.180022 (E_RNA) where: Base-Base interactions energy: -712.490 where: short stacking energy: -334.071 Base-Backbone interact. energy: 4.102 local terms energy: -523.792439 where: bonds (distance) C4'-P energy: -132.726 bonds (distance) P-C4' energy: -156.259 flat angles C4'-P-C4' energy: -118.779 flat angles P-C4'-P energy: -85.494 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2234.440126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.440126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.795588 (E_RNA) where: Base-Base interactions energy: -1408.646 where: short stacking energy: -746.717 Base-Backbone interact. energy: -1.340 local terms energy: -824.809267 where: bonds (distance) C4'-P energy: -159.356 bonds (distance) P-C4' energy: -175.334 flat angles C4'-P-C4' energy: -168.046 flat angles P-C4'-P energy: -125.047 tors. eta vs tors. theta energy: -197.027 Dist. restrs. and SS energy: 0.355 (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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2114.180518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.180518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.523102 (E_RNA) where: Base-Base interactions energy: -1285.976 where: short stacking energy: -704.128 Base-Backbone interact. energy: -1.887 local terms energy: -826.659995 where: bonds (distance) C4'-P energy: -170.134 bonds (distance) P-C4' energy: -166.049 flat angles C4'-P-C4' energy: -181.930 flat angles P-C4'-P energy: -115.796 tors. eta vs tors. theta energy: -192.751 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1940.796193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.796193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.181598 (E_RNA) where: Base-Base interactions energy: -1170.721 where: short stacking energy: -606.328 Base-Backbone interact. energy: -0.271 local terms energy: -770.189991 where: bonds (distance) C4'-P energy: -168.330 bonds (distance) P-C4' energy: -174.621 flat angles C4'-P-C4' energy: -160.047 flat angles P-C4'-P energy: -117.017 tors. eta vs tors. theta energy: -150.175 Dist. restrs. and SS energy: 0.385 (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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1906.743713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.743713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.461193 (E_RNA) where: Base-Base interactions energy: -1169.534 where: short stacking energy: -611.479 Base-Backbone interact. energy: -1.855 local terms energy: -736.072810 where: bonds (distance) C4'-P energy: -146.887 bonds (distance) P-C4' energy: -164.375 flat angles C4'-P-C4' energy: -162.773 flat angles P-C4'-P energy: -103.796 tors. eta vs tors. theta energy: -158.242 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1675.136790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.136790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.467581 (E_RNA) where: Base-Base interactions energy: -1011.030 where: short stacking energy: -530.344 Base-Backbone interact. energy: -1.544 local terms energy: -665.893969 where: bonds (distance) C4'-P energy: -150.295 bonds (distance) P-C4' energy: -145.234 flat angles C4'-P-C4' energy: -139.838 flat angles P-C4'-P energy: -122.282 tors. eta vs tors. theta energy: -108.245 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1602.608592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.608592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.188986 (E_RNA) where: Base-Base interactions energy: -940.199 where: short stacking energy: -501.294 Base-Backbone interact. energy: -2.136 local terms energy: -660.853089 where: bonds (distance) C4'-P energy: -144.186 bonds (distance) P-C4' energy: -156.096 flat angles C4'-P-C4' energy: -138.814 flat angles P-C4'-P energy: -105.180 tors. eta vs tors. theta energy: -116.577 Dist. restrs. and SS energy: 0.580 (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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1571.194624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.194624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.760548 (E_RNA) where: Base-Base interactions energy: -947.365 where: short stacking energy: -491.383 Base-Backbone interact. energy: 0.574 local terms energy: -625.968680 where: bonds (distance) C4'-P energy: -148.632 bonds (distance) P-C4' energy: -154.593 flat angles C4'-P-C4' energy: -143.095 flat angles P-C4'-P energy: -76.402 tors. eta vs tors. theta energy: -103.246 Dist. restrs. and SS energy: 1.566 (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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1442.673944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.673944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.607280 (E_RNA) where: Base-Base interactions energy: -870.796 where: short stacking energy: -440.683 Base-Backbone interact. energy: -1.671 local terms energy: -571.139639 where: bonds (distance) C4'-P energy: -148.841 bonds (distance) P-C4' energy: -128.114 flat angles C4'-P-C4' energy: -155.023 flat angles P-C4'-P energy: -77.148 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1319.004084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.004084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.969838 (E_RNA) where: Base-Base interactions energy: -804.443 where: short stacking energy: -421.833 Base-Backbone interact. energy: -0.934 local terms energy: -514.593099 where: bonds (distance) C4'-P energy: -121.837 bonds (distance) P-C4' energy: -137.784 flat angles C4'-P-C4' energy: -127.804 flat angles P-C4'-P energy: -76.024 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1261.459324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.459324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.985339 (E_RNA) where: Base-Base interactions energy: -707.153 where: short stacking energy: -362.979 Base-Backbone interact. energy: -1.477 local terms energy: -554.354683 where: bonds (distance) C4'-P energy: -118.740 bonds (distance) P-C4' energy: -142.835 flat angles C4'-P-C4' energy: -144.346 flat angles P-C4'-P energy: -84.260 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 1.526 (S_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: 20 Temperature: 0.900000 Total energy: -2259.738782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.738782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.177723 (E_RNA) where: Base-Base interactions energy: -1447.879 where: short stacking energy: -764.777 Base-Backbone interact. energy: -2.040 local terms energy: -810.259061 where: bonds (distance) C4'-P energy: -158.445 bonds (distance) P-C4' energy: -174.080 flat angles C4'-P-C4' energy: -179.843 flat angles P-C4'-P energy: -105.386 tors. eta vs tors. theta energy: -192.505 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2119.816369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.816369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.313269 (E_RNA) where: Base-Base interactions energy: -1321.790 where: short stacking energy: -722.359 Base-Backbone interact. energy: 0.646 local terms energy: -799.169012 where: bonds (distance) C4'-P energy: -165.232 bonds (distance) P-C4' energy: -162.282 flat angles C4'-P-C4' energy: -172.353 flat angles P-C4'-P energy: -107.322 tors. eta vs tors. theta energy: -191.980 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1968.417107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.417107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.750505 (E_RNA) where: Base-Base interactions energy: -1177.984 where: short stacking energy: -654.941 Base-Backbone interact. energy: -0.235 local terms energy: -790.531878 where: bonds (distance) C4'-P energy: -158.681 bonds (distance) P-C4' energy: -186.914 flat angles C4'-P-C4' energy: -166.904 flat angles P-C4'-P energy: -113.765 tors. eta vs tors. theta energy: -164.269 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1860.663895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.663895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.261231 (E_RNA) where: Base-Base interactions energy: -1137.959 where: short stacking energy: -591.878 Base-Backbone interact. energy: 0.122 local terms energy: -723.423660 where: bonds (distance) C4'-P energy: -145.702 bonds (distance) P-C4' energy: -152.687 flat angles C4'-P-C4' energy: -153.948 flat angles P-C4'-P energy: -124.993 tors. eta vs tors. theta energy: -146.095 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1743.771433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.771433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.475552 (E_RNA) where: Base-Base interactions energy: -1053.088 where: short stacking energy: -525.658 Base-Backbone interact. energy: -0.146 local terms energy: -693.241502 where: bonds (distance) C4'-P energy: -163.569 bonds (distance) P-C4' energy: -153.852 flat angles C4'-P-C4' energy: -143.172 flat angles P-C4'-P energy: -111.743 tors. eta vs tors. theta energy: -120.905 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1603.697937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.697937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.541391 (E_RNA) where: Base-Base interactions energy: -976.976 where: short stacking energy: -507.814 Base-Backbone interact. energy: -0.659 local terms energy: -626.906488 where: bonds (distance) C4'-P energy: -148.024 bonds (distance) P-C4' energy: -153.731 flat angles C4'-P-C4' energy: -143.604 flat angles P-C4'-P energy: -80.313 tors. eta vs tors. theta energy: -101.235 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1535.634542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.634542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.407731 (E_RNA) where: Base-Base interactions energy: -884.065 where: short stacking energy: -461.750 Base-Backbone interact. energy: -2.510 local terms energy: -649.832173 where: bonds (distance) C4'-P energy: -145.960 bonds (distance) P-C4' energy: -161.083 flat angles C4'-P-C4' energy: -150.385 flat angles P-C4'-P energy: -94.845 tors. eta vs tors. theta energy: -97.559 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1484.632984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.632984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.752568 (E_RNA) where: Base-Base interactions energy: -892.496 where: short stacking energy: -455.472 Base-Backbone interact. energy: -3.372 local terms energy: -589.884394 where: bonds (distance) C4'-P energy: -130.741 bonds (distance) P-C4' energy: -144.263 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -77.436 tors. eta vs tors. theta energy: -97.354 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1271.838887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.838887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.902940 (E_RNA) where: Base-Base interactions energy: -721.099 where: short stacking energy: -362.021 Base-Backbone interact. energy: -1.634 local terms energy: -550.170640 where: bonds (distance) C4'-P energy: -148.631 bonds (distance) P-C4' energy: -151.874 flat angles C4'-P-C4' energy: -123.238 flat angles P-C4'-P energy: -94.964 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1190.040008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.040008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.180850 (E_RNA) where: Base-Base interactions energy: -711.286 where: short stacking energy: -342.439 Base-Backbone interact. energy: -2.406 local terms energy: -477.488471 where: bonds (distance) C4'-P energy: -125.506 bonds (distance) P-C4' energy: -137.095 flat angles C4'-P-C4' energy: -129.612 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2267.942709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.942709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.482207 (E_RNA) where: Base-Base interactions energy: -1457.577 where: short stacking energy: -767.822 Base-Backbone interact. energy: 0.552 local terms energy: -811.457226 where: bonds (distance) C4'-P energy: -160.478 bonds (distance) P-C4' energy: -161.456 flat angles C4'-P-C4' energy: -167.006 flat angles P-C4'-P energy: -117.816 tors. eta vs tors. theta energy: -204.700 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2172.594628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.594628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.757858 (E_RNA) where: Base-Base interactions energy: -1368.988 where: short stacking energy: -747.254 Base-Backbone interact. energy: -3.196 local terms energy: -800.574601 where: bonds (distance) C4'-P energy: -138.967 bonds (distance) P-C4' energy: -180.343 flat angles C4'-P-C4' energy: -180.322 flat angles P-C4'-P energy: -112.361 tors. eta vs tors. theta energy: -188.581 Dist. restrs. and SS energy: 0.163 (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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1962.838538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.838538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.589587 (E_RNA) where: Base-Base interactions energy: -1205.219 where: short stacking energy: -679.220 Base-Backbone interact. energy: 3.582 local terms energy: -761.952222 where: bonds (distance) C4'-P energy: -156.908 bonds (distance) P-C4' energy: -162.538 flat angles C4'-P-C4' energy: -176.904 flat angles P-C4'-P energy: -104.353 tors. eta vs tors. theta energy: -161.250 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1909.102393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.102393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.901762 (E_RNA) where: Base-Base interactions energy: -1187.757 where: short stacking energy: -599.688 Base-Backbone interact. energy: 1.601 local terms energy: -723.745465 where: bonds (distance) C4'-P energy: -147.453 bonds (distance) P-C4' energy: -158.214 flat angles C4'-P-C4' energy: -160.218 flat angles P-C4'-P energy: -108.217 tors. eta vs tors. theta energy: -149.645 Dist. restrs. and SS energy: 0.799 (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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1808.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.656053 (E_RNA) where: Base-Base interactions energy: -1135.837 where: short stacking energy: -583.943 Base-Backbone interact. energy: -1.832 local terms energy: -673.986497 where: bonds (distance) C4'-P energy: -146.322 bonds (distance) P-C4' energy: -134.349 flat angles C4'-P-C4' energy: -162.447 flat angles P-C4'-P energy: -99.806 tors. eta vs tors. theta energy: -131.062 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1709.117685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.117685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.670715 (E_RNA) where: Base-Base interactions energy: -1024.103 where: short stacking energy: -543.539 Base-Backbone interact. energy: -0.999 local terms energy: -684.568323 where: bonds (distance) C4'-P energy: -144.809 bonds (distance) P-C4' energy: -142.947 flat angles C4'-P-C4' energy: -155.028 flat angles P-C4'-P energy: -115.804 tors. eta vs tors. theta energy: -125.981 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1493.894316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.894316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.934627 (E_RNA) where: Base-Base interactions energy: -881.093 where: short stacking energy: -451.470 Base-Backbone interact. energy: 2.517 local terms energy: -616.358924 where: bonds (distance) C4'-P energy: -161.637 bonds (distance) P-C4' energy: -142.265 flat angles C4'-P-C4' energy: -142.727 flat angles P-C4'-P energy: -86.992 tors. eta vs tors. theta energy: -82.738 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1477.091980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.968703 (E_RNA) where: Base-Base interactions energy: -909.713 where: short stacking energy: -440.603 Base-Backbone interact. energy: -0.123 local terms energy: -568.132493 where: bonds (distance) C4'-P energy: -159.213 bonds (distance) P-C4' energy: -121.641 flat angles C4'-P-C4' energy: -140.986 flat angles P-C4'-P energy: -81.803 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1277.888974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.888974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.478386 (E_RNA) where: Base-Base interactions energy: -749.546 where: short stacking energy: -401.819 Base-Backbone interact. energy: -0.246 local terms energy: -528.686613 where: bonds (distance) C4'-P energy: -137.458 bonds (distance) P-C4' energy: -154.735 flat angles C4'-P-C4' energy: -112.078 flat angles P-C4'-P energy: -74.791 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1240.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.119851 (E_RNA) where: Base-Base interactions energy: -725.808 where: short stacking energy: -369.050 Base-Backbone interact. energy: 5.045 local terms energy: -520.356555 where: bonds (distance) C4'-P energy: -131.350 bonds (distance) P-C4' energy: -132.914 flat angles C4'-P-C4' energy: -147.744 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2314.479475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.479475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.292162 (E_RNA) where: Base-Base interactions energy: -1488.816 where: short stacking energy: -761.200 Base-Backbone interact. energy: -1.262 local terms energy: -825.214529 where: bonds (distance) C4'-P energy: -158.593 bonds (distance) P-C4' energy: -158.261 flat angles C4'-P-C4' energy: -190.315 flat angles P-C4'-P energy: -119.366 tors. eta vs tors. theta energy: -198.680 Dist. restrs. and SS energy: 0.813 (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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2161.228297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.228297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.366022 (E_RNA) where: Base-Base interactions energy: -1335.355 where: short stacking energy: -720.131 Base-Backbone interact. energy: -1.936 local terms energy: -824.074496 where: bonds (distance) C4'-P energy: -155.026 bonds (distance) P-C4' energy: -166.240 flat angles C4'-P-C4' energy: -180.939 flat angles P-C4'-P energy: -131.108 tors. eta vs tors. theta energy: -190.760 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2010.957662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.957662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.583333 (E_RNA) where: Base-Base interactions energy: -1230.904 where: short stacking energy: -676.185 Base-Backbone interact. energy: -0.495 local terms energy: -780.184723 where: bonds (distance) C4'-P energy: -166.093 bonds (distance) P-C4' energy: -167.108 flat angles C4'-P-C4' energy: -164.281 flat angles P-C4'-P energy: -115.885 tors. eta vs tors. theta energy: -166.817 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1959.693730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.693730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.244046 (E_RNA) where: Base-Base interactions energy: -1209.930 where: short stacking energy: -612.732 Base-Backbone interact. energy: -1.980 local terms energy: -748.334075 where: bonds (distance) C4'-P energy: -141.773 bonds (distance) P-C4' energy: -157.509 flat angles C4'-P-C4' energy: -172.790 flat angles P-C4'-P energy: -111.534 tors. eta vs tors. theta energy: -164.728 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1832.141312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.141312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.026247 (E_RNA) where: Base-Base interactions energy: -1108.030 where: short stacking energy: -587.942 Base-Backbone interact. energy: -0.015 local terms energy: -724.981058 where: bonds (distance) C4'-P energy: -156.489 bonds (distance) P-C4' energy: -150.118 flat angles C4'-P-C4' energy: -165.875 flat angles P-C4'-P energy: -103.731 tors. eta vs tors. theta energy: -148.768 Dist. restrs. and SS energy: 0.885 (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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1707.624941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.624941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.484571 (E_RNA) where: Base-Base interactions energy: -1054.711 where: short stacking energy: -559.060 Base-Backbone interact. energy: 3.199 local terms energy: -656.973333 where: bonds (distance) C4'-P energy: -141.052 bonds (distance) P-C4' energy: -132.109 flat angles C4'-P-C4' energy: -154.083 flat angles P-C4'-P energy: -90.579 tors. eta vs tors. theta energy: -139.152 Dist. restrs. and SS energy: 0.860 (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: 22 Temperature: 1.200000 Total energy: -1510.219512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.219512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.335235 (E_RNA) where: Base-Base interactions energy: -892.979 where: short stacking energy: -468.765 Base-Backbone interact. energy: 0.305 local terms energy: -619.661768 where: bonds (distance) C4'-P energy: -141.211 bonds (distance) P-C4' energy: -133.565 flat angles C4'-P-C4' energy: -146.863 flat angles P-C4'-P energy: -95.415 tors. eta vs tors. theta energy: -102.607 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1401.811183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.811183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.621635 (E_RNA) where: Base-Base interactions energy: -825.261 where: short stacking energy: -408.418 Base-Backbone interact. energy: 2.267 local terms energy: -579.627422 where: bonds (distance) C4'-P energy: -136.546 bonds (distance) P-C4' energy: -154.569 flat angles C4'-P-C4' energy: -136.866 flat angles P-C4'-P energy: -92.699 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1360.192098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.192098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.239220 (E_RNA) where: Base-Base interactions energy: -845.719 where: short stacking energy: -439.835 Base-Backbone interact. energy: 5.940 local terms energy: -521.460214 where: bonds (distance) C4'-P energy: -119.548 bonds (distance) P-C4' energy: -134.736 flat angles C4'-P-C4' energy: -144.389 flat angles P-C4'-P energy: -59.786 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1262.769831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.769831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.313673 (E_RNA) where: Base-Base interactions energy: -756.407 where: short stacking energy: -386.339 Base-Backbone interact. energy: -0.113 local terms energy: -506.793458 where: bonds (distance) C4'-P energy: -114.260 bonds (distance) P-C4' energy: -140.777 flat angles C4'-P-C4' energy: -121.156 flat angles P-C4'-P energy: -66.701 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2343.599639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.599639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.811321 (E_RNA) where: Base-Base interactions energy: -1489.262 where: short stacking energy: -750.161 Base-Backbone interact. energy: -2.764 local terms energy: -851.785069 where: bonds (distance) C4'-P energy: -170.166 bonds (distance) P-C4' energy: -171.570 flat angles C4'-P-C4' energy: -187.955 flat angles P-C4'-P energy: -124.731 tors. eta vs tors. theta energy: -197.363 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2125.719799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.719799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.149801 (E_RNA) where: Base-Base interactions energy: -1332.474 where: short stacking energy: -683.467 Base-Backbone interact. energy: -1.125 local terms energy: -792.550207 where: bonds (distance) C4'-P energy: -168.557 bonds (distance) P-C4' energy: -160.158 flat angles C4'-P-C4' energy: -180.463 flat angles P-C4'-P energy: -113.468 tors. eta vs tors. theta energy: -169.903 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2017.466065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.466065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.329948 (E_RNA) where: Base-Base interactions energy: -1247.355 where: short stacking energy: -674.229 Base-Backbone interact. energy: -1.052 local terms energy: -769.922474 where: bonds (distance) C4'-P energy: -155.078 bonds (distance) P-C4' energy: -171.576 flat angles C4'-P-C4' energy: -171.506 flat angles P-C4'-P energy: -106.059 tors. eta vs tors. theta energy: -165.703 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2010.948247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.948247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.113089 (E_RNA) where: Base-Base interactions energy: -1297.071 where: short stacking energy: -646.067 Base-Backbone interact. energy: -3.568 local terms energy: -710.473641 where: bonds (distance) C4'-P energy: -136.170 bonds (distance) P-C4' energy: -140.518 flat angles C4'-P-C4' energy: -173.032 flat angles P-C4'-P energy: -106.959 tors. eta vs tors. theta energy: -153.794 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1874.017626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.017626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.516376 (E_RNA) where: Base-Base interactions energy: -1141.719 where: short stacking energy: -605.868 Base-Backbone interact. energy: -0.523 local terms energy: -732.274197 where: bonds (distance) C4'-P energy: -148.490 bonds (distance) P-C4' energy: -148.488 flat angles C4'-P-C4' energy: -166.778 flat angles P-C4'-P energy: -107.797 tors. eta vs tors. theta energy: -160.721 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1713.708488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.708488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.045652 (E_RNA) where: Base-Base interactions energy: -1084.949 where: short stacking energy: -556.393 Base-Backbone interact. energy: 3.065 local terms energy: -632.161601 where: bonds (distance) C4'-P energy: -125.408 bonds (distance) P-C4' energy: -152.604 flat angles C4'-P-C4' energy: -153.841 flat angles P-C4'-P energy: -77.304 tors. eta vs tors. theta energy: -123.005 Dist. restrs. and SS energy: 0.337 (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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1585.019379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.019379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.240857 (E_RNA) where: Base-Base interactions energy: -927.541 where: short stacking energy: -478.153 Base-Backbone interact. energy: -1.348 local terms energy: -657.351395 where: bonds (distance) C4'-P energy: -142.079 bonds (distance) P-C4' energy: -154.492 flat angles C4'-P-C4' energy: -152.963 flat angles P-C4'-P energy: -113.141 tors. eta vs tors. theta energy: -94.676 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1401.342791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.342791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.900373 (E_RNA) where: Base-Base interactions energy: -857.907 where: short stacking energy: -441.139 Base-Backbone interact. energy: -1.778 local terms energy: -542.215649 where: bonds (distance) C4'-P energy: -116.364 bonds (distance) P-C4' energy: -140.805 flat angles C4'-P-C4' energy: -138.565 flat angles P-C4'-P energy: -79.874 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1430.394647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.394647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.189161 (E_RNA) where: Base-Base interactions energy: -840.038 where: short stacking energy: -426.077 Base-Backbone interact. energy: -3.659 local terms energy: -587.492564 where: bonds (distance) C4'-P energy: -127.241 bonds (distance) P-C4' energy: -140.084 flat angles C4'-P-C4' energy: -155.767 flat angles P-C4'-P energy: -92.488 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1266.056082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.065022 (E_RNA) where: Base-Base interactions energy: -745.479 where: short stacking energy: -389.172 Base-Backbone interact. energy: 2.159 local terms energy: -523.744072 where: bonds (distance) C4'-P energy: -157.478 bonds (distance) P-C4' energy: -124.849 flat angles C4'-P-C4' energy: -128.321 flat angles P-C4'-P energy: -64.169 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2347.437933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.437933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.790199 (E_RNA) where: Base-Base interactions energy: -1502.471 where: short stacking energy: -759.422 Base-Backbone interact. energy: -2.183 local terms energy: -843.136202 where: bonds (distance) C4'-P energy: -149.998 bonds (distance) P-C4' energy: -173.990 flat angles C4'-P-C4' energy: -184.282 flat angles P-C4'-P energy: -132.854 tors. eta vs tors. theta energy: -202.013 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2183.636591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.636591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.201631 (E_RNA) where: Base-Base interactions energy: -1398.582 where: short stacking energy: -753.741 Base-Backbone interact. energy: -5.030 local terms energy: -780.588892 where: bonds (distance) C4'-P energy: -151.164 bonds (distance) P-C4' energy: -163.496 flat angles C4'-P-C4' energy: -173.314 flat angles P-C4'-P energy: -104.073 tors. eta vs tors. theta energy: -188.542 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2026.147047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.147047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.434939 (E_RNA) where: Base-Base interactions energy: -1265.901 where: short stacking energy: -666.866 Base-Backbone interact. energy: -2.278 local terms energy: -759.255720 where: bonds (distance) C4'-P energy: -149.317 bonds (distance) P-C4' energy: -158.275 flat angles C4'-P-C4' energy: -170.378 flat angles P-C4'-P energy: -105.518 tors. eta vs tors. theta energy: -175.767 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2019.697616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.697616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.008514 (E_RNA) where: Base-Base interactions energy: -1267.458 where: short stacking energy: -638.439 Base-Backbone interact. energy: -2.962 local terms energy: -749.588956 where: bonds (distance) C4'-P energy: -161.276 bonds (distance) P-C4' energy: -147.403 flat angles C4'-P-C4' energy: -177.968 flat angles P-C4'-P energy: -98.330 tors. eta vs tors. theta energy: -164.612 Dist. restrs. and SS energy: 0.311 (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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1850.926967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.926967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.525503 (E_RNA) where: Base-Base interactions energy: -1145.519 where: short stacking energy: -584.124 Base-Backbone interact. energy: -0.285 local terms energy: -705.721322 where: bonds (distance) C4'-P energy: -150.246 bonds (distance) P-C4' energy: -133.098 flat angles C4'-P-C4' energy: -165.758 flat angles P-C4'-P energy: -99.121 tors. eta vs tors. theta energy: -157.499 Dist. restrs. and SS energy: 0.599 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1706.021036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.021036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.947387 (E_RNA) where: Base-Base interactions energy: -1064.079 where: short stacking energy: -534.895 Base-Backbone interact. energy: 0.143 local terms energy: -643.011547 where: bonds (distance) C4'-P energy: -141.291 bonds (distance) P-C4' energy: -158.010 flat angles C4'-P-C4' energy: -146.756 flat angles P-C4'-P energy: -86.896 tors. eta vs tors. theta energy: -110.059 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1603.296513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.296513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.589222 (E_RNA) where: Base-Base interactions energy: -973.325 where: short stacking energy: -504.661 Base-Backbone interact. energy: 1.797 local terms energy: -633.060886 where: bonds (distance) C4'-P energy: -133.406 bonds (distance) P-C4' energy: -167.654 flat angles C4'-P-C4' energy: -144.687 flat angles P-C4'-P energy: -91.710 tors. eta vs tors. theta energy: -95.604 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1395.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.349684 (E_RNA) where: Base-Base interactions energy: -836.116 where: short stacking energy: -425.828 Base-Backbone interact. energy: -0.568 local terms energy: -563.665353 where: bonds (distance) C4'-P energy: -144.570 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -144.587 flat angles P-C4'-P energy: -76.112 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1411.638143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.638143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.159417 (E_RNA) where: Base-Base interactions energy: -863.331 where: short stacking energy: -426.723 Base-Backbone interact. energy: -1.308 local terms energy: -547.520288 where: bonds (distance) C4'-P energy: -139.383 bonds (distance) P-C4' energy: -136.252 flat angles C4'-P-C4' energy: -118.078 flat angles P-C4'-P energy: -72.828 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1196.755198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.755198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.054401 (E_RNA) where: Base-Base interactions energy: -674.169 where: short stacking energy: -341.282 Base-Backbone interact. energy: -2.745 local terms energy: -520.139917 where: bonds (distance) C4'-P energy: -115.034 bonds (distance) P-C4' energy: -126.927 flat angles C4'-P-C4' energy: -150.923 flat angles P-C4'-P energy: -83.066 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2400.300112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.709913 (E_RNA) where: Base-Base interactions energy: -1559.790 where: short stacking energy: -764.337 Base-Backbone interact. energy: -1.940 local terms energy: -838.980111 where: bonds (distance) C4'-P energy: -174.914 bonds (distance) P-C4' energy: -172.539 flat angles C4'-P-C4' energy: -178.264 flat angles P-C4'-P energy: -121.809 tors. eta vs tors. theta energy: -191.454 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2228.120414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.120414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.368140 (E_RNA) where: Base-Base interactions energy: -1422.304 where: short stacking energy: -729.592 Base-Backbone interact. energy: -4.752 local terms energy: -801.312212 where: bonds (distance) C4'-P energy: -162.570 bonds (distance) P-C4' energy: -173.047 flat angles C4'-P-C4' energy: -171.377 flat angles P-C4'-P energy: -108.578 tors. eta vs tors. theta energy: -185.741 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2072.594655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.594655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.106253 (E_RNA) where: Base-Base interactions energy: -1304.286 where: short stacking energy: -685.418 Base-Backbone interact. energy: -0.622 local terms energy: -768.197731 where: bonds (distance) C4'-P energy: -140.769 bonds (distance) P-C4' energy: -165.083 flat angles C4'-P-C4' energy: -166.169 flat angles P-C4'-P energy: -120.535 tors. eta vs tors. theta energy: -175.641 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2046.946891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.946891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.437631 (E_RNA) where: Base-Base interactions energy: -1305.397 where: short stacking energy: -652.280 Base-Backbone interact. energy: 1.422 local terms energy: -743.462829 where: bonds (distance) C4'-P energy: -165.682 bonds (distance) P-C4' energy: -156.330 flat angles C4'-P-C4' energy: -168.394 flat angles P-C4'-P energy: -104.716 tors. eta vs tors. theta energy: -148.341 Dist. restrs. and SS energy: 0.491 (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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1857.946880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.946880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.306428 (E_RNA) where: Base-Base interactions energy: -1177.662 where: short stacking energy: -608.032 Base-Backbone interact. energy: -2.030 local terms energy: -678.614347 where: bonds (distance) C4'-P energy: -156.825 bonds (distance) P-C4' energy: -145.032 flat angles C4'-P-C4' energy: -161.146 flat angles P-C4'-P energy: -87.417 tors. eta vs tors. theta energy: -128.195 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1849.586634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.586634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.213746 (E_RNA) where: Base-Base interactions energy: -1161.214 where: short stacking energy: -598.240 Base-Backbone interact. energy: 7.705 local terms energy: -696.705587 where: bonds (distance) C4'-P energy: -143.941 bonds (distance) P-C4' energy: -143.203 flat angles C4'-P-C4' energy: -152.244 flat angles P-C4'-P energy: -105.342 tors. eta vs tors. theta energy: -151.975 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1545.630535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.630535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.491470 (E_RNA) where: Base-Base interactions energy: -898.156 where: short stacking energy: -462.468 Base-Backbone interact. energy: -2.495 local terms energy: -645.841406 where: bonds (distance) C4'-P energy: -148.794 bonds (distance) P-C4' energy: -166.023 flat angles C4'-P-C4' energy: -155.260 flat angles P-C4'-P energy: -86.130 tors. eta vs tors. theta energy: -89.635 Dist. restrs. and SS energy: 0.861 (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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1467.317959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.317959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.238332 (E_RNA) where: Base-Base interactions energy: -865.290 where: short stacking energy: -426.815 Base-Backbone interact. energy: 0.310 local terms energy: -603.258042 where: bonds (distance) C4'-P energy: -147.452 bonds (distance) P-C4' energy: -157.728 flat angles C4'-P-C4' energy: -137.199 flat angles P-C4'-P energy: -93.558 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1403.453188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.453188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.356054 (E_RNA) where: Base-Base interactions energy: -830.549 where: short stacking energy: -416.600 Base-Backbone interact. energy: -3.875 local terms energy: -569.931442 where: bonds (distance) C4'-P energy: -123.745 bonds (distance) P-C4' energy: -136.661 flat angles C4'-P-C4' energy: -157.133 flat angles P-C4'-P energy: -84.319 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1213.803212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.803212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.470790 (E_RNA) where: Base-Base interactions energy: -688.173 where: short stacking energy: -335.968 Base-Backbone interact. energy: 1.099 local terms energy: -527.396014 where: bonds (distance) C4'-P energy: -135.137 bonds (distance) P-C4' energy: -149.033 flat angles C4'-P-C4' energy: -128.875 flat angles P-C4'-P energy: -83.917 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.668 (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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2394.061421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.061421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.475966 (E_RNA) where: Base-Base interactions energy: -1538.152 where: short stacking energy: -778.596 Base-Backbone interact. energy: -3.398 local terms energy: -852.925904 where: bonds (distance) C4'-P energy: -160.951 bonds (distance) P-C4' energy: -176.915 flat angles C4'-P-C4' energy: -183.909 flat angles P-C4'-P energy: -128.316 tors. eta vs tors. theta energy: -202.835 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2241.194882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.194882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.614109 (E_RNA) where: Base-Base interactions energy: -1411.989 where: short stacking energy: -741.638 Base-Backbone interact. energy: -3.837 local terms energy: -825.788177 where: bonds (distance) C4'-P energy: -159.156 bonds (distance) P-C4' energy: -163.973 flat angles C4'-P-C4' energy: -187.494 flat angles P-C4'-P energy: -120.864 tors. eta vs tors. theta energy: -194.301 Dist. restrs. and SS energy: 0.419 (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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2128.863685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.863685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.170217 (E_RNA) where: Base-Base interactions energy: -1361.196 where: short stacking energy: -682.978 Base-Backbone interact. energy: 2.198 local terms energy: -770.171370 where: bonds (distance) C4'-P energy: -151.041 bonds (distance) P-C4' energy: -150.241 flat angles C4'-P-C4' energy: -187.236 flat angles P-C4'-P energy: -109.158 tors. eta vs tors. theta energy: -172.495 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2013.250405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.250405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.885091 (E_RNA) where: Base-Base interactions energy: -1284.218 where: short stacking energy: -683.267 Base-Backbone interact. energy: -2.606 local terms energy: -727.061402 where: bonds (distance) C4'-P energy: -137.984 bonds (distance) P-C4' energy: -167.321 flat angles C4'-P-C4' energy: -163.667 flat angles P-C4'-P energy: -91.891 tors. eta vs tors. theta energy: -166.199 Dist. restrs. and SS energy: 0.635 (S_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: 26 Temperature: 1.100000 Total energy: -1872.116486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.116486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.535398 (E_RNA) where: Base-Base interactions energy: -1177.038 where: short stacking energy: -632.921 Base-Backbone interact. energy: 1.600 local terms energy: -697.097633 where: bonds (distance) C4'-P energy: -143.179 bonds (distance) P-C4' energy: -149.511 flat angles C4'-P-C4' energy: -144.678 flat angles P-C4'-P energy: -107.408 tors. eta vs tors. theta energy: -152.322 Dist. restrs. and SS energy: 0.419 (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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1753.810398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.810398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.744723 (E_RNA) where: Base-Base interactions energy: -1101.229 where: short stacking energy: -542.328 Base-Backbone interact. energy: -0.702 local terms energy: -652.813343 where: bonds (distance) C4'-P energy: -135.044 bonds (distance) P-C4' energy: -160.072 flat angles C4'-P-C4' energy: -152.406 flat angles P-C4'-P energy: -82.118 tors. eta vs tors. theta energy: -123.173 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1529.288373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.288373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.052181 (E_RNA) where: Base-Base interactions energy: -941.642 where: short stacking energy: -456.110 Base-Backbone interact. energy: -1.815 local terms energy: -588.594821 where: bonds (distance) C4'-P energy: -138.634 bonds (distance) P-C4' energy: -141.142 flat angles C4'-P-C4' energy: -128.407 flat angles P-C4'-P energy: -96.377 tors. eta vs tors. theta energy: -84.035 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1500.560252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.560252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.246799 (E_RNA) where: Base-Base interactions energy: -910.084 where: short stacking energy: -450.334 Base-Backbone interact. energy: -1.510 local terms energy: -589.652385 where: bonds (distance) C4'-P energy: -136.196 bonds (distance) P-C4' energy: -154.279 flat angles C4'-P-C4' energy: -134.825 flat angles P-C4'-P energy: -94.672 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1383.262695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.262695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.216730 (E_RNA) where: Base-Base interactions energy: -867.828 where: short stacking energy: -456.455 Base-Backbone interact. energy: -1.372 local terms energy: -515.015927 where: bonds (distance) C4'-P energy: -132.728 bonds (distance) P-C4' energy: -107.521 flat angles C4'-P-C4' energy: -127.161 flat angles P-C4'-P energy: -81.614 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1213.184144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.184144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.138178 (E_RNA) where: Base-Base interactions energy: -744.304 where: short stacking energy: -385.638 Base-Backbone interact. energy: 3.670 local terms energy: -473.504046 where: bonds (distance) C4'-P energy: -125.176 bonds (distance) P-C4' energy: -118.099 flat angles C4'-P-C4' energy: -122.424 flat angles P-C4'-P energy: -75.823 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2438.680683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.680683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.053290 (E_RNA) where: Base-Base interactions energy: -1569.516 where: short stacking energy: -797.067 Base-Backbone interact. energy: -1.539 local terms energy: -867.998026 where: bonds (distance) C4'-P energy: -182.578 bonds (distance) P-C4' energy: -166.254 flat angles C4'-P-C4' energy: -186.019 flat angles P-C4'-P energy: -120.930 tors. eta vs tors. theta energy: -212.217 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2218.064165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.064165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.556357 (E_RNA) where: Base-Base interactions energy: -1416.631 where: short stacking energy: -737.478 Base-Backbone interact. energy: -0.657 local terms energy: -801.268268 where: bonds (distance) C4'-P energy: -167.899 bonds (distance) P-C4' energy: -164.053 flat angles C4'-P-C4' energy: -162.539 flat angles P-C4'-P energy: -132.581 tors. eta vs tors. theta energy: -174.196 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2192.016711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.016711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.903165 (E_RNA) where: Base-Base interactions energy: -1425.934 where: short stacking energy: -717.270 Base-Backbone interact. energy: -1.704 local terms energy: -765.264598 where: bonds (distance) C4'-P energy: -138.968 bonds (distance) P-C4' energy: -169.947 flat angles C4'-P-C4' energy: -169.507 flat angles P-C4'-P energy: -116.152 tors. eta vs tors. theta energy: -170.691 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1952.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.237757 (E_RNA) where: Base-Base interactions energy: -1235.681 where: short stacking energy: -639.735 Base-Backbone interact. energy: 2.114 local terms energy: -719.671066 where: bonds (distance) C4'-P energy: -142.668 bonds (distance) P-C4' energy: -145.443 flat angles C4'-P-C4' energy: -163.427 flat angles P-C4'-P energy: -92.308 tors. eta vs tors. theta energy: -175.826 Dist. restrs. and SS energy: 0.518 (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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1906.133488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.133488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.469840 (E_RNA) where: Base-Base interactions energy: -1193.862 where: short stacking energy: -627.385 Base-Backbone interact. energy: -0.401 local terms energy: -712.206889 where: bonds (distance) C4'-P energy: -124.470 bonds (distance) P-C4' energy: -160.258 flat angles C4'-P-C4' energy: -179.956 flat angles P-C4'-P energy: -94.833 tors. eta vs tors. theta energy: -152.690 Dist. restrs. and SS energy: 0.336 (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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1799.537466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.537466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.624113 (E_RNA) where: Base-Base interactions energy: -1115.796 where: short stacking energy: -582.076 Base-Backbone interact. energy: -2.710 local terms energy: -682.118404 where: bonds (distance) C4'-P energy: -144.052 bonds (distance) P-C4' energy: -156.367 flat angles C4'-P-C4' energy: -159.662 flat angles P-C4'-P energy: -95.540 tors. eta vs tors. theta energy: -126.498 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1581.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.192702 (E_RNA) where: Base-Base interactions energy: -973.269 where: short stacking energy: -512.911 Base-Backbone interact. energy: -1.728 local terms energy: -607.196228 where: bonds (distance) C4'-P energy: -136.527 bonds (distance) P-C4' energy: -130.308 flat angles C4'-P-C4' energy: -149.693 flat angles P-C4'-P energy: -89.803 tors. eta vs tors. theta energy: -100.864 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1527.475532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.475532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.900545 (E_RNA) where: Base-Base interactions energy: -959.353 where: short stacking energy: -425.212 Base-Backbone interact. energy: -1.898 local terms energy: -566.649712 where: bonds (distance) C4'-P energy: -130.039 bonds (distance) P-C4' energy: -135.820 flat angles C4'-P-C4' energy: -140.384 flat angles P-C4'-P energy: -88.809 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1354.749927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.749927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.581836 (E_RNA) where: Base-Base interactions energy: -816.796 where: short stacking energy: -402.245 Base-Backbone interact. energy: -0.425 local terms energy: -538.360338 where: bonds (distance) C4'-P energy: -125.921 bonds (distance) P-C4' energy: -146.238 flat angles C4'-P-C4' energy: -136.341 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1216.943242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.943242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.651427 (E_RNA) where: Base-Base interactions energy: -708.404 where: short stacking energy: -360.153 Base-Backbone interact. energy: 5.110 local terms energy: -514.356966 where: bonds (distance) C4'-P energy: -133.922 bonds (distance) P-C4' energy: -119.243 flat angles C4'-P-C4' energy: -135.839 flat angles P-C4'-P energy: -66.182 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.708 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2462.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.220599 (E_RNA) where: Base-Base interactions energy: -1597.557 where: short stacking energy: -816.385 Base-Backbone interact. energy: 0.924 local terms energy: -866.587461 where: bonds (distance) C4'-P energy: -157.241 bonds (distance) P-C4' energy: -176.099 flat angles C4'-P-C4' energy: -177.898 flat angles P-C4'-P energy: -133.582 tors. eta vs tors. theta energy: -221.767 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2204.613244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.613244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.286281 (E_RNA) where: Base-Base interactions energy: -1371.820 where: short stacking energy: -715.248 Base-Backbone interact. energy: -3.823 local terms energy: -829.643154 where: bonds (distance) C4'-P energy: -165.835 bonds (distance) P-C4' energy: -166.028 flat angles C4'-P-C4' energy: -179.285 flat angles P-C4'-P energy: -123.698 tors. eta vs tors. theta energy: -194.797 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2252.424895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.424895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.169055 (E_RNA) where: Base-Base interactions energy: -1484.604 where: short stacking energy: -733.768 Base-Backbone interact. energy: -1.046 local terms energy: -767.519029 where: bonds (distance) C4'-P energy: -132.957 bonds (distance) P-C4' energy: -178.434 flat angles C4'-P-C4' energy: -159.842 flat angles P-C4'-P energy: -112.964 tors. eta vs tors. theta energy: -183.323 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2031.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.733261 (E_RNA) where: Base-Base interactions energy: -1290.757 where: short stacking energy: -664.766 Base-Backbone interact. energy: -0.953 local terms energy: -740.023017 where: bonds (distance) C4'-P energy: -155.543 bonds (distance) P-C4' energy: -145.538 flat angles C4'-P-C4' energy: -151.367 flat angles P-C4'-P energy: -113.778 tors. eta vs tors. theta energy: -173.797 Dist. restrs. and SS energy: 0.173 (S_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: 28 Temperature: 1.100000 Total energy: -1926.763938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.763938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.967063 (E_RNA) where: Base-Base interactions energy: -1214.027 where: short stacking energy: -612.072 Base-Backbone interact. energy: 1.691 local terms energy: -714.631003 where: bonds (distance) C4'-P energy: -152.363 bonds (distance) P-C4' energy: -144.201 flat angles C4'-P-C4' energy: -160.921 flat angles P-C4'-P energy: -100.073 tors. eta vs tors. theta energy: -157.072 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1776.504687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.504687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.039611 (E_RNA) where: Base-Base interactions energy: -1133.075 where: short stacking energy: -568.438 Base-Backbone interact. energy: 6.532 local terms energy: -650.496610 where: bonds (distance) C4'-P energy: -145.299 bonds (distance) P-C4' energy: -145.586 flat angles C4'-P-C4' energy: -146.927 flat angles P-C4'-P energy: -87.155 tors. eta vs tors. theta energy: -125.530 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1635.989098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.989098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.200820 (E_RNA) where: Base-Base interactions energy: -1005.978 where: short stacking energy: -518.226 Base-Backbone interact. energy: -3.035 local terms energy: -628.188172 where: bonds (distance) C4'-P energy: -138.733 bonds (distance) P-C4' energy: -135.748 flat angles C4'-P-C4' energy: -150.539 flat angles P-C4'-P energy: -85.247 tors. eta vs tors. theta energy: -117.922 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1458.418188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.418188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.403030 (E_RNA) where: Base-Base interactions energy: -909.670 where: short stacking energy: -424.805 Base-Backbone interact. energy: -0.225 local terms energy: -549.507863 where: bonds (distance) C4'-P energy: -141.530 bonds (distance) P-C4' energy: -125.632 flat angles C4'-P-C4' energy: -137.656 flat angles P-C4'-P energy: -73.239 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1393.031048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.031048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.522824 (E_RNA) where: Base-Base interactions energy: -841.611 where: short stacking energy: -439.902 Base-Backbone interact. energy: -1.624 local terms energy: -550.287624 where: bonds (distance) C4'-P energy: -131.144 bonds (distance) P-C4' energy: -144.713 flat angles C4'-P-C4' energy: -114.046 flat angles P-C4'-P energy: -71.994 tors. eta vs tors. theta energy: -88.390 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1193.847689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.847689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.044709 (E_RNA) where: Base-Base interactions energy: -694.051 where: short stacking energy: -365.936 Base-Backbone interact. energy: -1.599 local terms energy: -499.394551 where: bonds (distance) C4'-P energy: -112.252 bonds (distance) P-C4' energy: -124.897 flat angles C4'-P-C4' energy: -140.829 flat angles P-C4'-P energy: -78.971 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2422.175765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.175765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.224849 (E_RNA) where: Base-Base interactions energy: -1542.946 where: short stacking energy: -755.044 Base-Backbone interact. energy: -2.512 local terms energy: -876.766576 where: bonds (distance) C4'-P energy: -174.611 bonds (distance) P-C4' energy: -173.561 flat angles C4'-P-C4' energy: -195.471 flat angles P-C4'-P energy: -129.530 tors. eta vs tors. theta energy: -203.592 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2408.480118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.480118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.642964 (E_RNA) where: Base-Base interactions energy: -1550.805 where: short stacking energy: -783.076 Base-Backbone interact. energy: -0.399 local terms energy: -857.439448 where: bonds (distance) C4'-P energy: -175.254 bonds (distance) P-C4' energy: -178.663 flat angles C4'-P-C4' energy: -179.869 flat angles P-C4'-P energy: -109.124 tors. eta vs tors. theta energy: -214.530 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2101.536750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.536750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.836723 (E_RNA) where: Base-Base interactions energy: -1347.614 where: short stacking energy: -703.952 Base-Backbone interact. energy: 0.695 local terms energy: -754.917252 where: bonds (distance) C4'-P energy: -152.154 bonds (distance) P-C4' energy: -152.372 flat angles C4'-P-C4' energy: -164.198 flat angles P-C4'-P energy: -104.534 tors. eta vs tors. theta energy: -181.659 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2016.802429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.802429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.481292 (E_RNA) where: Base-Base interactions energy: -1282.519 where: short stacking energy: -641.513 Base-Backbone interact. energy: -3.954 local terms energy: -731.007907 where: bonds (distance) C4'-P energy: -155.094 bonds (distance) P-C4' energy: -147.873 flat angles C4'-P-C4' energy: -156.554 flat angles P-C4'-P energy: -103.857 tors. eta vs tors. theta energy: -167.631 Dist. restrs. and SS energy: 0.679 (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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1916.027751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.027751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.651483 (E_RNA) where: Base-Base interactions energy: -1185.242 where: short stacking energy: -647.505 Base-Backbone interact. energy: 0.311 local terms energy: -731.720354 where: bonds (distance) C4'-P energy: -149.735 bonds (distance) P-C4' energy: -153.205 flat angles C4'-P-C4' energy: -156.151 flat angles P-C4'-P energy: -110.773 tors. eta vs tors. theta energy: -161.857 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1775.851007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.851007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.592995 (E_RNA) where: Base-Base interactions energy: -1105.855 where: short stacking energy: -554.428 Base-Backbone interact. energy: -0.765 local terms energy: -669.973081 where: bonds (distance) C4'-P energy: -164.630 bonds (distance) P-C4' energy: -157.989 flat angles C4'-P-C4' energy: -136.007 flat angles P-C4'-P energy: -101.154 tors. eta vs tors. theta energy: -110.192 Dist. restrs. and SS energy: 0.742 (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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1617.375568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.375568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.149975 (E_RNA) where: Base-Base interactions energy: -975.958 where: short stacking energy: -474.211 Base-Backbone interact. energy: -2.718 local terms energy: -639.473731 where: bonds (distance) C4'-P energy: -129.969 bonds (distance) P-C4' energy: -167.762 flat angles C4'-P-C4' energy: -145.720 flat angles P-C4'-P energy: -87.390 tors. eta vs tors. theta energy: -108.632 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1343.518260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.518260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.916400 (E_RNA) where: Base-Base interactions energy: -809.951 where: short stacking energy: -405.279 Base-Backbone interact. energy: -2.759 local terms energy: -532.205889 where: bonds (distance) C4'-P energy: -138.947 bonds (distance) P-C4' energy: -145.252 flat angles C4'-P-C4' energy: -118.507 flat angles P-C4'-P energy: -81.948 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1458.167804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.167804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.139255 (E_RNA) where: Base-Base interactions energy: -881.447 where: short stacking energy: -418.738 Base-Backbone interact. energy: -1.785 local terms energy: -575.906871 where: bonds (distance) C4'-P energy: -143.042 bonds (distance) P-C4' energy: -140.897 flat angles C4'-P-C4' energy: -152.448 flat angles P-C4'-P energy: -76.462 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1182.802508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.802508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.556662 (E_RNA) where: Base-Base interactions energy: -677.998 where: short stacking energy: -334.408 Base-Backbone interact. energy: -2.606 local terms energy: -502.952188 where: bonds (distance) C4'-P energy: -127.425 bonds (distance) P-C4' energy: -138.665 flat angles C4'-P-C4' energy: -129.124 flat angles P-C4'-P energy: -75.178 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2453.263563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.263563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.799196 (E_RNA) where: Base-Base interactions energy: -1598.127 where: short stacking energy: -790.797 Base-Backbone interact. energy: -2.757 local terms energy: -852.915378 where: bonds (distance) C4'-P energy: -163.527 bonds (distance) P-C4' energy: -185.429 flat angles C4'-P-C4' energy: -182.233 flat angles P-C4'-P energy: -112.144 tors. eta vs tors. theta energy: -209.582 Dist. restrs. and SS energy: 0.536 (S_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: 30 Temperature: 0.950000 Total energy: -2369.843338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.843338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.378183 (E_RNA) where: Base-Base interactions energy: -1552.997 where: short stacking energy: -762.569 Base-Backbone interact. energy: -1.744 local terms energy: -815.637328 where: bonds (distance) C4'-P energy: -162.397 bonds (distance) P-C4' energy: -165.323 flat angles C4'-P-C4' energy: -181.207 flat angles P-C4'-P energy: -112.872 tors. eta vs tors. theta energy: -193.838 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2140.184421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.184421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.839662 (E_RNA) where: Base-Base interactions energy: -1363.373 where: short stacking energy: -694.959 Base-Backbone interact. energy: -0.649 local terms energy: -776.817909 where: bonds (distance) C4'-P energy: -159.041 bonds (distance) P-C4' energy: -159.768 flat angles C4'-P-C4' energy: -176.112 flat angles P-C4'-P energy: -101.076 tors. eta vs tors. theta energy: -180.820 Dist. restrs. and SS energy: 0.655 (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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2130.749862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.749862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.841583 (E_RNA) where: Base-Base interactions energy: -1388.601 where: short stacking energy: -683.720 Base-Backbone interact. energy: -0.243 local terms energy: -742.998102 where: bonds (distance) C4'-P energy: -142.848 bonds (distance) P-C4' energy: -152.388 flat angles C4'-P-C4' energy: -159.759 flat angles P-C4'-P energy: -107.902 tors. eta vs tors. theta energy: -180.101 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1876.716689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.716689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.551906 (E_RNA) where: Base-Base interactions energy: -1138.074 where: short stacking energy: -592.565 Base-Backbone interact. energy: -0.148 local terms energy: -739.330542 where: bonds (distance) C4'-P energy: -158.142 bonds (distance) P-C4' energy: -165.667 flat angles C4'-P-C4' energy: -167.170 flat angles P-C4'-P energy: -111.676 tors. eta vs tors. theta energy: -136.676 Dist. restrs. and SS energy: 0.835 (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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1785.975818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.975818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.187826 (E_RNA) where: Base-Base interactions energy: -1110.981 where: short stacking energy: -564.530 Base-Backbone interact. energy: 0.659 local terms energy: -675.865221 where: bonds (distance) C4'-P energy: -149.900 bonds (distance) P-C4' energy: -148.702 flat angles C4'-P-C4' energy: -151.449 flat angles P-C4'-P energy: -98.645 tors. eta vs tors. theta energy: -127.170 Dist. restrs. and SS energy: 0.212 (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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1616.028617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.028617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.859165 (E_RNA) where: Base-Base interactions energy: -992.374 where: short stacking energy: -499.288 Base-Backbone interact. energy: -3.016 local terms energy: -621.468501 where: bonds (distance) C4'-P energy: -140.288 bonds (distance) P-C4' energy: -152.561 flat angles C4'-P-C4' energy: -128.812 flat angles P-C4'-P energy: -98.221 tors. eta vs tors. theta energy: -101.585 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1342.292411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.292411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.448645 (E_RNA) where: Base-Base interactions energy: -824.199 where: short stacking energy: -424.799 Base-Backbone interact. energy: 3.546 local terms energy: -522.795750 where: bonds (distance) C4'-P energy: -122.563 bonds (distance) P-C4' energy: -137.692 flat angles C4'-P-C4' energy: -125.963 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1438.094434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.094434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.798649 (E_RNA) where: Base-Base interactions energy: -890.167 where: short stacking energy: -407.206 Base-Backbone interact. energy: -1.712 local terms energy: -547.919863 where: bonds (distance) C4'-P energy: -124.248 bonds (distance) P-C4' energy: -142.669 flat angles C4'-P-C4' energy: -141.925 flat angles P-C4'-P energy: -71.630 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1259.479454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.479454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.963278 (E_RNA) where: Base-Base interactions energy: -746.506 where: short stacking energy: -355.560 Base-Backbone interact. energy: 2.419 local terms energy: -518.876411 where: bonds (distance) C4'-P energy: -127.878 bonds (distance) P-C4' energy: -133.328 flat angles C4'-P-C4' energy: -118.905 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2499.720014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.720014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.141185 (E_RNA) where: Base-Base interactions energy: -1652.957 where: short stacking energy: -807.236 Base-Backbone interact. energy: -1.766 local terms energy: -845.418071 where: bonds (distance) C4'-P energy: -157.524 bonds (distance) P-C4' energy: -175.073 flat angles C4'-P-C4' energy: -197.586 flat angles P-C4'-P energy: -107.236 tors. eta vs tors. theta energy: -207.998 Dist. restrs. and SS energy: 0.421 (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: 31 Temperature: 0.950000 Total energy: -2407.029349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.029349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.557934 (E_RNA) where: Base-Base interactions energy: -1567.006 where: short stacking energy: -784.105 Base-Backbone interact. energy: -1.600 local terms energy: -838.952358 where: bonds (distance) C4'-P energy: -166.748 bonds (distance) P-C4' energy: -165.434 flat angles C4'-P-C4' energy: -182.789 flat angles P-C4'-P energy: -117.173 tors. eta vs tors. theta energy: -206.809 Dist. restrs. and SS energy: 0.529 (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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2176.752050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.752050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.574295 (E_RNA) where: Base-Base interactions energy: -1393.312 where: short stacking energy: -717.562 Base-Backbone interact. energy: -2.526 local terms energy: -781.736001 where: bonds (distance) C4'-P energy: -159.915 bonds (distance) P-C4' energy: -172.059 flat angles C4'-P-C4' energy: -187.575 flat angles P-C4'-P energy: -84.692 tors. eta vs tors. theta energy: -177.495 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2140.059195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.059195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.817010 (E_RNA) where: Base-Base interactions energy: -1350.142 where: short stacking energy: -676.248 Base-Backbone interact. energy: -2.894 local terms energy: -787.780723 where: bonds (distance) C4'-P energy: -140.199 bonds (distance) P-C4' energy: -162.023 flat angles C4'-P-C4' energy: -185.278 flat angles P-C4'-P energy: -117.356 tors. eta vs tors. theta energy: -182.925 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1898.150353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.150353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.584441 (E_RNA) where: Base-Base interactions energy: -1192.714 where: short stacking energy: -637.708 Base-Backbone interact. energy: -0.031 local terms energy: -706.839655 where: bonds (distance) C4'-P energy: -150.582 bonds (distance) P-C4' energy: -146.982 flat angles C4'-P-C4' energy: -161.584 flat angles P-C4'-P energy: -89.730 tors. eta vs tors. theta energy: -157.961 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1826.068713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.068713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.751287 (E_RNA) where: Base-Base interactions energy: -1131.426 where: short stacking energy: -580.620 Base-Backbone interact. energy: -0.884 local terms energy: -694.441312 where: bonds (distance) C4'-P energy: -140.112 bonds (distance) P-C4' energy: -147.422 flat angles C4'-P-C4' energy: -167.814 flat angles P-C4'-P energy: -88.479 tors. eta vs tors. theta energy: -150.613 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1642.110758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.110758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.367301 (E_RNA) where: Base-Base interactions energy: -1013.922 where: short stacking energy: -461.070 Base-Backbone interact. energy: -0.910 local terms energy: -628.534624 where: bonds (distance) C4'-P energy: -126.737 bonds (distance) P-C4' energy: -146.404 flat angles C4'-P-C4' energy: -150.780 flat angles P-C4'-P energy: -105.605 tors. eta vs tors. theta energy: -99.009 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1479.558259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.558259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.935479 (E_RNA) where: Base-Base interactions energy: -922.663 where: short stacking energy: -446.516 Base-Backbone interact. energy: -5.053 local terms energy: -552.219900 where: bonds (distance) C4'-P energy: -133.042 bonds (distance) P-C4' energy: -136.432 flat angles C4'-P-C4' energy: -131.923 flat angles P-C4'-P energy: -70.327 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1291.024459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.024459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.066356 (E_RNA) where: Base-Base interactions energy: -793.242 where: short stacking energy: -395.177 Base-Backbone interact. energy: -5.855 local terms energy: -492.969438 where: bonds (distance) C4'-P energy: -106.322 bonds (distance) P-C4' energy: -139.818 flat angles C4'-P-C4' energy: -104.740 flat angles P-C4'-P energy: -102.555 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1256.078650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.078650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.727037 (E_RNA) where: Base-Base interactions energy: -769.422 where: short stacking energy: -359.336 Base-Backbone interact. energy: 5.593 local terms energy: -492.897946 where: bonds (distance) C4'-P energy: -130.428 bonds (distance) P-C4' energy: -138.943 flat angles C4'-P-C4' energy: -119.247 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.648 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2536.426888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.426888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.143129 (E_RNA) where: Base-Base interactions energy: -1679.381 where: short stacking energy: -788.369 Base-Backbone interact. energy: 2.326 local terms energy: -860.088699 where: bonds (distance) C4'-P energy: -167.790 bonds (distance) P-C4' energy: -170.158 flat angles C4'-P-C4' energy: -192.294 flat angles P-C4'-P energy: -125.323 tors. eta vs tors. theta energy: -204.523 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2396.577556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.577556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.925252 (E_RNA) where: Base-Base interactions energy: -1583.739 where: short stacking energy: -744.791 Base-Backbone interact. energy: -0.054 local terms energy: -813.131649 where: bonds (distance) C4'-P energy: -152.174 bonds (distance) P-C4' energy: -157.364 flat angles C4'-P-C4' energy: -187.648 flat angles P-C4'-P energy: -119.960 tors. eta vs tors. theta energy: -195.986 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2179.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.545322 (E_RNA) where: Base-Base interactions energy: -1414.826 where: short stacking energy: -709.314 Base-Backbone interact. energy: -2.723 local terms energy: -762.997005 where: bonds (distance) C4'-P energy: -138.308 bonds (distance) P-C4' energy: -159.632 flat angles C4'-P-C4' energy: -166.295 flat angles P-C4'-P energy: -108.667 tors. eta vs tors. theta energy: -190.095 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2102.824026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.824026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.121987 (E_RNA) where: Base-Base interactions energy: -1350.824 where: short stacking energy: -685.540 Base-Backbone interact. energy: -1.557 local terms energy: -750.741427 where: bonds (distance) C4'-P energy: -151.226 bonds (distance) P-C4' energy: -169.387 flat angles C4'-P-C4' energy: -156.998 flat angles P-C4'-P energy: -106.216 tors. eta vs tors. theta energy: -166.914 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1895.068057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.068057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.655924 (E_RNA) where: Base-Base interactions energy: -1179.378 where: short stacking energy: -595.768 Base-Backbone interact. energy: -1.581 local terms energy: -714.697011 where: bonds (distance) C4'-P energy: -146.595 bonds (distance) P-C4' energy: -157.885 flat angles C4'-P-C4' energy: -164.311 flat angles P-C4'-P energy: -95.017 tors. eta vs tors. theta energy: -150.889 Dist. restrs. and SS energy: 0.588 (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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1794.774165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.774165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.802592 (E_RNA) where: Base-Base interactions energy: -1136.932 where: short stacking energy: -564.215 Base-Backbone interact. energy: 5.200 local terms energy: -664.070482 where: bonds (distance) C4'-P energy: -141.506 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -157.995 flat angles P-C4'-P energy: -97.816 tors. eta vs tors. theta energy: -138.471 Dist. restrs. and SS energy: 1.028 (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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1679.639547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.639547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.268710 (E_RNA) where: Base-Base interactions energy: -1097.780 where: short stacking energy: -522.764 Base-Backbone interact. energy: 2.890 local terms energy: -585.378448 where: bonds (distance) C4'-P energy: -140.752 bonds (distance) P-C4' energy: -142.680 flat angles C4'-P-C4' energy: -142.074 flat angles P-C4'-P energy: -76.900 tors. eta vs tors. theta energy: -82.973 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1438.962010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.962010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.507807 (E_RNA) where: Base-Base interactions energy: -854.438 where: short stacking energy: -435.442 Base-Backbone interact. energy: -1.314 local terms energy: -583.756146 where: bonds (distance) C4'-P energy: -143.122 bonds (distance) P-C4' energy: -129.470 flat angles C4'-P-C4' energy: -135.728 flat angles P-C4'-P energy: -105.962 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1363.474581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.474581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.138134 (E_RNA) where: Base-Base interactions energy: -856.183 where: short stacking energy: -424.254 Base-Backbone interact. energy: -0.602 local terms energy: -507.353265 where: bonds (distance) C4'-P energy: -129.433 bonds (distance) P-C4' energy: -114.583 flat angles C4'-P-C4' energy: -112.683 flat angles P-C4'-P energy: -94.237 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1304.859186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.859186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.587483 (E_RNA) where: Base-Base interactions energy: -798.538 where: short stacking energy: -384.108 Base-Backbone interact. energy: 1.691 local terms energy: -508.740730 where: bonds (distance) C4'-P energy: -135.116 bonds (distance) P-C4' energy: -140.618 flat angles C4'-P-C4' energy: -117.424 flat angles P-C4'-P energy: -64.538 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.728 (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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2513.716452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.716452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.009753 (E_RNA) where: Base-Base interactions energy: -1647.307 where: short stacking energy: -806.243 Base-Backbone interact. energy: -1.264 local terms energy: -865.439002 where: bonds (distance) C4'-P energy: -174.781 bonds (distance) P-C4' energy: -176.414 flat angles C4'-P-C4' energy: -197.005 flat angles P-C4'-P energy: -123.672 tors. eta vs tors. theta energy: -193.567 Dist. restrs. and SS energy: 0.293 (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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2402.489627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.489627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.173240 (E_RNA) where: Base-Base interactions energy: -1564.104 where: short stacking energy: -752.036 Base-Backbone interact. energy: -2.279 local terms energy: -836.790727 where: bonds (distance) C4'-P energy: -150.894 bonds (distance) P-C4' energy: -167.798 flat angles C4'-P-C4' energy: -184.383 flat angles P-C4'-P energy: -124.091 tors. eta vs tors. theta energy: -209.624 Dist. restrs. and SS energy: 0.684 (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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2233.725905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.725905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.421085 (E_RNA) where: Base-Base interactions energy: -1431.755 where: short stacking energy: -747.086 Base-Backbone interact. energy: -0.840 local terms energy: -801.826504 where: bonds (distance) C4'-P energy: -153.170 bonds (distance) P-C4' energy: -171.259 flat angles C4'-P-C4' energy: -177.149 flat angles P-C4'-P energy: -113.567 tors. eta vs tors. theta energy: -186.682 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2029.392396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.392396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.809565 (E_RNA) where: Base-Base interactions energy: -1312.826 where: short stacking energy: -626.973 Base-Backbone interact. energy: -2.498 local terms energy: -714.485770 where: bonds (distance) C4'-P energy: -150.250 bonds (distance) P-C4' energy: -153.062 flat angles C4'-P-C4' energy: -159.359 flat angles P-C4'-P energy: -108.422 tors. eta vs tors. theta energy: -143.393 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1828.685363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.685363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.411959 (E_RNA) where: Base-Base interactions energy: -1154.783 where: short stacking energy: -575.882 Base-Backbone interact. energy: 5.494 local terms energy: -680.123447 where: bonds (distance) C4'-P energy: -162.084 bonds (distance) P-C4' energy: -141.889 flat angles C4'-P-C4' energy: -142.640 flat angles P-C4'-P energy: -106.953 tors. eta vs tors. theta energy: -126.558 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1788.174685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.174685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.273264 (E_RNA) where: Base-Base interactions energy: -1105.915 where: short stacking energy: -558.782 Base-Backbone interact. energy: 1.060 local terms energy: -684.419108 where: bonds (distance) C4'-P energy: -144.894 bonds (distance) P-C4' energy: -153.976 flat angles C4'-P-C4' energy: -142.925 flat angles P-C4'-P energy: -106.512 tors. eta vs tors. theta energy: -136.112 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1741.228785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.228785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.997006 (E_RNA) where: Base-Base interactions energy: -1069.127 where: short stacking energy: -511.828 Base-Backbone interact. energy: 1.563 local terms energy: -674.433564 where: bonds (distance) C4'-P energy: -134.329 bonds (distance) P-C4' energy: -156.652 flat angles C4'-P-C4' energy: -165.705 flat angles P-C4'-P energy: -101.626 tors. eta vs tors. theta energy: -116.122 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1468.604281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.604281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.406235 (E_RNA) where: Base-Base interactions energy: -884.756 where: short stacking energy: -436.031 Base-Backbone interact. energy: 2.197 local terms energy: -586.847533 where: bonds (distance) C4'-P energy: -130.326 bonds (distance) P-C4' energy: -147.064 flat angles C4'-P-C4' energy: -130.219 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -91.247 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1377.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.710561 (E_RNA) where: Base-Base interactions energy: -845.750 where: short stacking energy: -421.571 Base-Backbone interact. energy: -0.007 local terms energy: -532.953483 where: bonds (distance) C4'-P energy: -120.735 bonds (distance) P-C4' energy: -152.604 flat angles C4'-P-C4' energy: -133.418 flat angles P-C4'-P energy: -71.115 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1268.703930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.703930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.449872 (E_RNA) where: Base-Base interactions energy: -784.547 where: short stacking energy: -344.964 Base-Backbone interact. energy: -0.460 local terms energy: -484.443530 where: bonds (distance) C4'-P energy: -116.047 bonds (distance) P-C4' energy: -136.041 flat angles C4'-P-C4' energy: -132.840 flat angles P-C4'-P energy: -62.573 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.746 (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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2511.974688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.974688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.156476 (E_RNA) where: Base-Base interactions energy: -1668.171 where: short stacking energy: -792.707 Base-Backbone interact. energy: -4.216 local terms energy: -839.769215 where: bonds (distance) C4'-P energy: -172.619 bonds (distance) P-C4' energy: -160.349 flat angles C4'-P-C4' energy: -180.315 flat angles P-C4'-P energy: -108.561 tors. eta vs tors. theta energy: -217.924 Dist. restrs. and SS energy: 0.182 (S_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: 34 Temperature: 0.950000 Total energy: -2388.806842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.806842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.164930 (E_RNA) where: Base-Base interactions energy: -1580.316 where: short stacking energy: -752.687 Base-Backbone interact. energy: -2.465 local terms energy: -806.384016 where: bonds (distance) C4'-P energy: -161.718 bonds (distance) P-C4' energy: -145.712 flat angles C4'-P-C4' energy: -177.698 flat angles P-C4'-P energy: -110.482 tors. eta vs tors. theta energy: -210.774 Dist. restrs. and SS energy: 0.358 (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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2198.077726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.077726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.649760 (E_RNA) where: Base-Base interactions energy: -1394.537 where: short stacking energy: -720.566 Base-Backbone interact. energy: -1.362 local terms energy: -802.750434 where: bonds (distance) C4'-P energy: -158.417 bonds (distance) P-C4' energy: -161.958 flat angles C4'-P-C4' energy: -168.817 flat angles P-C4'-P energy: -117.104 tors. eta vs tors. theta energy: -196.454 Dist. restrs. and SS energy: 0.572 (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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1981.079748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.079748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.619729 (E_RNA) where: Base-Base interactions energy: -1251.204 where: short stacking energy: -620.018 Base-Backbone interact. energy: -0.466 local terms energy: -729.950081 where: bonds (distance) C4'-P energy: -155.884 bonds (distance) P-C4' energy: -148.711 flat angles C4'-P-C4' energy: -175.186 flat angles P-C4'-P energy: -111.725 tors. eta vs tors. theta energy: -138.443 Dist. restrs. and SS energy: 0.540 (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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1882.345235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.345235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.623316 (E_RNA) where: Base-Base interactions energy: -1132.104 where: short stacking energy: -591.427 Base-Backbone interact. energy: -3.134 local terms energy: -747.385322 where: bonds (distance) C4'-P energy: -172.478 bonds (distance) P-C4' energy: -168.710 flat angles C4'-P-C4' energy: -153.361 flat angles P-C4'-P energy: -100.391 tors. eta vs tors. theta energy: -152.444 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1795.248740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.857158 (E_RNA) where: Base-Base interactions energy: -1130.406 where: short stacking energy: -546.708 Base-Backbone interact. energy: -5.157 local terms energy: -660.294115 where: bonds (distance) C4'-P energy: -122.500 bonds (distance) P-C4' energy: -150.350 flat angles C4'-P-C4' energy: -149.007 flat angles P-C4'-P energy: -107.275 tors. eta vs tors. theta energy: -131.161 Dist. restrs. and SS energy: 0.608 (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: 34 Temperature: 1.200000 Total energy: -1809.441851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.441851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.835928 (E_RNA) where: Base-Base interactions energy: -1170.376 where: short stacking energy: -564.345 Base-Backbone interact. energy: 2.286 local terms energy: -641.745625 where: bonds (distance) C4'-P energy: -144.282 bonds (distance) P-C4' energy: -125.637 flat angles C4'-P-C4' energy: -152.989 flat angles P-C4'-P energy: -93.008 tors. eta vs tors. theta energy: -125.829 Dist. restrs. and SS energy: 0.394 (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: 34 Temperature: 1.250000 Total energy: -1544.401789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.401789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.226215 (E_RNA) where: Base-Base interactions energy: -948.324 where: short stacking energy: -457.747 Base-Backbone interact. energy: 0.058 local terms energy: -596.960365 where: bonds (distance) C4'-P energy: -156.067 bonds (distance) P-C4' energy: -135.340 flat angles C4'-P-C4' energy: -149.074 flat angles P-C4'-P energy: -81.658 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1413.211662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.211662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.544612 (E_RNA) where: Base-Base interactions energy: -856.119 where: short stacking energy: -411.787 Base-Backbone interact. energy: 5.537 local terms energy: -562.962881 where: bonds (distance) C4'-P energy: -113.642 bonds (distance) P-C4' energy: -150.279 flat angles C4'-P-C4' energy: -143.988 flat angles P-C4'-P energy: -80.748 tors. eta vs tors. theta energy: -74.305 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1233.422544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.422544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.976142 (E_RNA) where: Base-Base interactions energy: -774.462 where: short stacking energy: -370.358 Base-Backbone interact. energy: 0.983 local terms energy: -460.496899 where: bonds (distance) C4'-P energy: -108.438 bonds (distance) P-C4' energy: -128.016 flat angles C4'-P-C4' energy: -120.535 flat angles P-C4'-P energy: -78.777 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.554 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2487.281856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.281856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.387440 (E_RNA) where: Base-Base interactions energy: -1606.074 where: short stacking energy: -780.805 Base-Backbone interact. energy: -1.210 local terms energy: -880.102975 where: bonds (distance) C4'-P energy: -174.322 bonds (distance) P-C4' energy: -157.905 flat angles C4'-P-C4' energy: -179.996 flat angles P-C4'-P energy: -147.244 tors. eta vs tors. theta energy: -220.636 Dist. restrs. and SS energy: 0.106 (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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2383.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.660080 (E_RNA) where: Base-Base interactions energy: -1565.896 where: short stacking energy: -774.466 Base-Backbone interact. energy: -4.241 local terms energy: -814.522433 where: bonds (distance) C4'-P energy: -156.346 bonds (distance) P-C4' energy: -155.185 flat angles C4'-P-C4' energy: -175.047 flat angles P-C4'-P energy: -115.380 tors. eta vs tors. theta energy: -212.564 Dist. restrs. and SS energy: 0.833 (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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2276.828044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.828044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.427800 (E_RNA) where: Base-Base interactions energy: -1461.716 where: short stacking energy: -726.798 Base-Backbone interact. energy: 2.292 local terms energy: -818.004085 where: bonds (distance) C4'-P energy: -145.648 bonds (distance) P-C4' energy: -169.106 flat angles C4'-P-C4' energy: -163.900 flat angles P-C4'-P energy: -135.493 tors. eta vs tors. theta energy: -203.857 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2018.337560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.337560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.865754 (E_RNA) where: Base-Base interactions energy: -1281.506 where: short stacking energy: -641.068 Base-Backbone interact. energy: -1.602 local terms energy: -735.757161 where: bonds (distance) C4'-P energy: -142.750 bonds (distance) P-C4' energy: -166.666 flat angles C4'-P-C4' energy: -167.036 flat angles P-C4'-P energy: -103.233 tors. eta vs tors. theta energy: -156.072 Dist. restrs. and SS energy: 0.528 (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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1876.922717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.922717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.736479 (E_RNA) where: Base-Base interactions energy: -1203.686 where: short stacking energy: -615.501 Base-Backbone interact. energy: 2.102 local terms energy: -676.152796 where: bonds (distance) C4'-P energy: -122.489 bonds (distance) P-C4' energy: -142.299 flat angles C4'-P-C4' energy: -158.288 flat angles P-C4'-P energy: -105.162 tors. eta vs tors. theta energy: -147.915 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1895.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.767759 (E_RNA) where: Base-Base interactions energy: -1245.338 where: short stacking energy: -600.910 Base-Backbone interact. energy: -1.085 local terms energy: -649.344900 where: bonds (distance) C4'-P energy: -124.531 bonds (distance) P-C4' energy: -152.341 flat angles C4'-P-C4' energy: -147.247 flat angles P-C4'-P energy: -95.991 tors. eta vs tors. theta energy: -129.235 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1719.003217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.003217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.335958 (E_RNA) where: Base-Base interactions energy: -1094.471 where: short stacking energy: -522.621 Base-Backbone interact. energy: 1.292 local terms energy: -626.157323 where: bonds (distance) C4'-P energy: -129.266 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -160.798 flat angles P-C4'-P energy: -88.539 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 0.333 (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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1532.410640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.410640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.699944 (E_RNA) where: Base-Base interactions energy: -948.402 where: short stacking energy: -468.523 Base-Backbone interact. energy: -2.801 local terms energy: -582.497081 where: bonds (distance) C4'-P energy: -134.001 bonds (distance) P-C4' energy: -149.343 flat angles C4'-P-C4' energy: -120.499 flat angles P-C4'-P energy: -110.922 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1346.785498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.785498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.195348 (E_RNA) where: Base-Base interactions energy: -842.665 where: short stacking energy: -418.353 Base-Backbone interact. energy: 3.260 local terms energy: -507.789670 where: bonds (distance) C4'-P energy: -116.029 bonds (distance) P-C4' energy: -138.220 flat angles C4'-P-C4' energy: -126.561 flat angles P-C4'-P energy: -60.943 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1207.860039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.860039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.008115 (E_RNA) where: Base-Base interactions energy: -700.116 where: short stacking energy: -375.427 Base-Backbone interact. energy: -0.401 local terms energy: -508.490247 where: bonds (distance) C4'-P energy: -119.856 bonds (distance) P-C4' energy: -133.537 flat angles C4'-P-C4' energy: -111.638 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2509.086988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.086988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.327765 (E_RNA) where: Base-Base interactions energy: -1654.695 where: short stacking energy: -837.330 Base-Backbone interact. energy: -1.999 local terms energy: -852.634034 where: bonds (distance) C4'-P energy: -152.246 bonds (distance) P-C4' energy: -153.187 flat angles C4'-P-C4' energy: -190.571 flat angles P-C4'-P energy: -129.406 tors. eta vs tors. theta energy: -227.225 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2412.034295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.034295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.943876 (E_RNA) where: Base-Base interactions energy: -1589.331 where: short stacking energy: -769.853 Base-Backbone interact. energy: -0.452 local terms energy: -823.160045 where: bonds (distance) C4'-P energy: -164.910 bonds (distance) P-C4' energy: -165.476 flat angles C4'-P-C4' energy: -169.705 flat angles P-C4'-P energy: -112.089 tors. eta vs tors. theta energy: -210.980 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2266.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.977836 (E_RNA) where: Base-Base interactions energy: -1480.426 where: short stacking energy: -718.292 Base-Backbone interact. energy: -1.451 local terms energy: -785.100935 where: bonds (distance) C4'-P energy: -162.889 bonds (distance) P-C4' energy: -159.428 flat angles C4'-P-C4' energy: -174.028 flat angles P-C4'-P energy: -98.787 tors. eta vs tors. theta energy: -189.968 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2073.649522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.649522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.099332 (E_RNA) where: Base-Base interactions energy: -1346.803 where: short stacking energy: -669.357 Base-Backbone interact. energy: -2.484 local terms energy: -724.811920 where: bonds (distance) C4'-P energy: -151.856 bonds (distance) P-C4' energy: -151.261 flat angles C4'-P-C4' energy: -166.456 flat angles P-C4'-P energy: -106.480 tors. eta vs tors. theta energy: -148.759 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2014.386940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.386940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.115555 (E_RNA) where: Base-Base interactions energy: -1295.794 where: short stacking energy: -621.292 Base-Backbone interact. energy: 1.332 local terms energy: -720.653059 where: bonds (distance) C4'-P energy: -120.492 bonds (distance) P-C4' energy: -165.158 flat angles C4'-P-C4' energy: -184.136 flat angles P-C4'-P energy: -99.786 tors. eta vs tors. theta energy: -151.081 Dist. restrs. and SS energy: 0.729 (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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1794.465247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.428497 (E_RNA) where: Base-Base interactions energy: -1116.283 where: short stacking energy: -578.205 Base-Backbone interact. energy: -0.558 local terms energy: -679.587761 where: bonds (distance) C4'-P energy: -126.764 bonds (distance) P-C4' energy: -155.098 flat angles C4'-P-C4' energy: -162.249 flat angles P-C4'-P energy: -104.409 tors. eta vs tors. theta energy: -131.068 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1725.822983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.822983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.508007 (E_RNA) where: Base-Base interactions energy: -1146.993 where: short stacking energy: -538.777 Base-Backbone interact. energy: -2.004 local terms energy: -577.510660 where: bonds (distance) C4'-P energy: -131.609 bonds (distance) P-C4' energy: -121.066 flat angles C4'-P-C4' energy: -153.137 flat angles P-C4'-P energy: -74.697 tors. eta vs tors. theta energy: -97.002 Dist. restrs. and SS energy: 0.685 (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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1560.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.724807 (E_RNA) where: Base-Base interactions energy: -986.042 where: short stacking energy: -447.127 Base-Backbone interact. energy: -2.203 local terms energy: -572.479233 where: bonds (distance) C4'-P energy: -133.424 bonds (distance) P-C4' energy: -152.683 flat angles C4'-P-C4' energy: -124.397 flat angles P-C4'-P energy: -85.122 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1378.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.623556 (E_RNA) where: Base-Base interactions energy: -920.230 where: short stacking energy: -404.815 Base-Backbone interact. energy: 4.536 local terms energy: -462.929435 where: bonds (distance) C4'-P energy: -121.886 bonds (distance) P-C4' energy: -128.670 flat angles C4'-P-C4' energy: -114.378 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1185.895553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.895553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.140952 (E_RNA) where: Base-Base interactions energy: -683.324 where: short stacking energy: -333.537 Base-Backbone interact. energy: -0.736 local terms energy: -503.080740 where: bonds (distance) C4'-P energy: -148.399 bonds (distance) P-C4' energy: -135.409 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2513.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.124475 (E_RNA) where: Base-Base interactions energy: -1659.813 where: short stacking energy: -822.402 Base-Backbone interact. energy: 0.038 local terms energy: -854.349576 where: bonds (distance) C4'-P energy: -170.625 bonds (distance) P-C4' energy: -169.030 flat angles C4'-P-C4' energy: -194.081 flat angles P-C4'-P energy: -121.875 tors. eta vs tors. theta energy: -198.739 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2423.743285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.743285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.150657 (E_RNA) where: Base-Base interactions energy: -1618.057 where: short stacking energy: -779.018 Base-Backbone interact. energy: -3.335 local terms energy: -802.758934 where: bonds (distance) C4'-P energy: -146.573 bonds (distance) P-C4' energy: -156.442 flat angles C4'-P-C4' energy: -185.256 flat angles P-C4'-P energy: -110.856 tors. eta vs tors. theta energy: -203.632 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2262.117972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.117972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.714247 (E_RNA) where: Base-Base interactions energy: -1470.814 where: short stacking energy: -706.154 Base-Backbone interact. energy: -0.035 local terms energy: -791.865548 where: bonds (distance) C4'-P energy: -143.057 bonds (distance) P-C4' energy: -173.187 flat angles C4'-P-C4' energy: -178.679 flat angles P-C4'-P energy: -115.434 tors. eta vs tors. theta energy: -181.508 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2175.598836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.598836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.793032 (E_RNA) where: Base-Base interactions energy: -1425.496 where: short stacking energy: -654.595 Base-Backbone interact. energy: -2.540 local terms energy: -747.756680 where: bonds (distance) C4'-P energy: -145.012 bonds (distance) P-C4' energy: -153.944 flat angles C4'-P-C4' energy: -167.424 flat angles P-C4'-P energy: -126.143 tors. eta vs tors. theta energy: -155.233 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2000.863655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.863655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.385570 (E_RNA) where: Base-Base interactions energy: -1301.443 where: short stacking energy: -644.161 Base-Backbone interact. energy: 0.300 local terms energy: -700.242557 where: bonds (distance) C4'-P energy: -153.404 bonds (distance) P-C4' energy: -157.793 flat angles C4'-P-C4' energy: -148.273 flat angles P-C4'-P energy: -101.056 tors. eta vs tors. theta energy: -139.718 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1881.979249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.979249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.038874 (E_RNA) where: Base-Base interactions energy: -1205.962 where: short stacking energy: -575.585 Base-Backbone interact. energy: 2.565 local terms energy: -679.642247 where: bonds (distance) C4'-P energy: -144.055 bonds (distance) P-C4' energy: -155.217 flat angles C4'-P-C4' energy: -140.214 flat angles P-C4'-P energy: -94.618 tors. eta vs tors. theta energy: -145.538 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1735.130159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.130159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.019228 (E_RNA) where: Base-Base interactions energy: -1103.596 where: short stacking energy: -541.444 Base-Backbone interact. energy: -1.884 local terms energy: -630.539276 where: bonds (distance) C4'-P energy: -134.734 bonds (distance) P-C4' energy: -131.872 flat angles C4'-P-C4' energy: -135.760 flat angles P-C4'-P energy: -92.521 tors. eta vs tors. theta energy: -135.651 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1527.846971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.846971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.639138 (E_RNA) where: Base-Base interactions energy: -957.598 where: short stacking energy: -467.290 Base-Backbone interact. energy: 1.626 local terms energy: -572.666901 where: bonds (distance) C4'-P energy: -140.316 bonds (distance) P-C4' energy: -142.007 flat angles C4'-P-C4' energy: -130.953 flat angles P-C4'-P energy: -72.694 tors. eta vs tors. theta energy: -86.696 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1339.039338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.039338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.252554 (E_RNA) where: Base-Base interactions energy: -830.291 where: short stacking energy: -368.506 Base-Backbone interact. energy: 5.985 local terms energy: -515.946835 where: bonds (distance) C4'-P energy: -131.515 bonds (distance) P-C4' energy: -123.283 flat angles C4'-P-C4' energy: -136.834 flat angles P-C4'-P energy: -91.235 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1178.738159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.738159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.435482 (E_RNA) where: Base-Base interactions energy: -685.706 where: short stacking energy: -343.332 Base-Backbone interact. energy: -0.879 local terms energy: -492.849690 where: bonds (distance) C4'-P energy: -134.012 bonds (distance) P-C4' energy: -131.676 flat angles C4'-P-C4' energy: -130.324 flat angles P-C4'-P energy: -55.890 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2519.571775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.571775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.865142 (E_RNA) where: Base-Base interactions energy: -1648.546 where: short stacking energy: -795.990 Base-Backbone interact. energy: -4.145 local terms energy: -867.173478 where: bonds (distance) C4'-P energy: -151.469 bonds (distance) P-C4' energy: -174.392 flat angles C4'-P-C4' energy: -187.854 flat angles P-C4'-P energy: -135.271 tors. eta vs tors. theta energy: -218.187 Dist. restrs. and SS energy: 0.293 (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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2398.107413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.107413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.719449 (E_RNA) where: Base-Base interactions energy: -1542.993 where: short stacking energy: -740.320 Base-Backbone interact. energy: -6.234 local terms energy: -849.492400 where: bonds (distance) C4'-P energy: -157.734 bonds (distance) P-C4' energy: -178.307 flat angles C4'-P-C4' energy: -189.957 flat angles P-C4'-P energy: -122.770 tors. eta vs tors. theta energy: -200.723 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2308.843163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.843163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.289192 (E_RNA) where: Base-Base interactions energy: -1535.621 where: short stacking energy: -751.728 Base-Backbone interact. energy: 1.659 local terms energy: -775.327247 where: bonds (distance) C4'-P energy: -144.943 bonds (distance) P-C4' energy: -147.466 flat angles C4'-P-C4' energy: -168.763 flat angles P-C4'-P energy: -109.658 tors. eta vs tors. theta energy: -204.497 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2146.215274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.215274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.091771 (E_RNA) where: Base-Base interactions energy: -1391.998 where: short stacking energy: -671.289 Base-Backbone interact. energy: 2.439 local terms energy: -757.532731 where: bonds (distance) C4'-P energy: -153.989 bonds (distance) P-C4' energy: -157.947 flat angles C4'-P-C4' energy: -163.864 flat angles P-C4'-P energy: -107.971 tors. eta vs tors. theta energy: -173.762 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2039.119333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.119333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.657816 (E_RNA) where: Base-Base interactions energy: -1292.650 where: short stacking energy: -633.836 Base-Backbone interact. energy: -0.796 local terms energy: -746.211909 where: bonds (distance) C4'-P energy: -150.838 bonds (distance) P-C4' energy: -165.256 flat angles C4'-P-C4' energy: -162.809 flat angles P-C4'-P energy: -102.522 tors. eta vs tors. theta energy: -164.787 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1861.458744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.458744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.703508 (E_RNA) where: Base-Base interactions energy: -1213.062 where: short stacking energy: -543.463 Base-Backbone interact. energy: 0.483 local terms energy: -649.125023 where: bonds (distance) C4'-P energy: -147.876 bonds (distance) P-C4' energy: -147.930 flat angles C4'-P-C4' energy: -157.261 flat angles P-C4'-P energy: -86.543 tors. eta vs tors. theta energy: -109.516 Dist. restrs. and SS energy: 0.245 (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: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1759.274978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.274978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.159062 (E_RNA) where: Base-Base interactions energy: -1097.837 where: short stacking energy: -566.157 Base-Backbone interact. energy: -2.330 local terms energy: -659.992244 where: bonds (distance) C4'-P energy: -138.401 bonds (distance) P-C4' energy: -141.045 flat angles C4'-P-C4' energy: -151.717 flat angles P-C4'-P energy: -73.251 tors. eta vs tors. theta energy: -155.578 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1551.029541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.029541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.092709 (E_RNA) where: Base-Base interactions energy: -962.319 where: short stacking energy: -454.870 Base-Backbone interact. energy: -0.206 local terms energy: -589.567582 where: bonds (distance) C4'-P energy: -120.904 bonds (distance) P-C4' energy: -146.757 flat angles C4'-P-C4' energy: -151.727 flat angles P-C4'-P energy: -73.329 tors. eta vs tors. theta energy: -96.851 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1357.431530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.431530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.320726 (E_RNA) where: Base-Base interactions energy: -815.628 where: short stacking energy: -409.124 Base-Backbone interact. energy: -2.884 local terms energy: -539.809322 where: bonds (distance) C4'-P energy: -105.135 bonds (distance) P-C4' energy: -142.511 flat angles C4'-P-C4' energy: -127.834 flat angles P-C4'-P energy: -97.907 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1204.422974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.422974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.781816 (E_RNA) where: Base-Base interactions energy: -713.210 where: short stacking energy: -362.393 Base-Backbone interact. energy: 3.684 local terms energy: -499.256099 where: bonds (distance) C4'-P energy: -107.226 bonds (distance) P-C4' energy: -128.769 flat angles C4'-P-C4' energy: -127.049 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2518.008212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.008212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.681944 (E_RNA) where: Base-Base interactions energy: -1647.015 where: short stacking energy: -803.104 Base-Backbone interact. energy: -1.643 local terms energy: -870.023252 where: bonds (distance) C4'-P energy: -163.016 bonds (distance) P-C4' energy: -174.991 flat angles C4'-P-C4' energy: -190.682 flat angles P-C4'-P energy: -119.635 tors. eta vs tors. theta energy: -221.699 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2361.838235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.838235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.944991 (E_RNA) where: Base-Base interactions energy: -1545.242 where: short stacking energy: -734.245 Base-Backbone interact. energy: -2.821 local terms energy: -813.882418 where: bonds (distance) C4'-P energy: -147.072 bonds (distance) P-C4' energy: -172.520 flat angles C4'-P-C4' energy: -178.210 flat angles P-C4'-P energy: -116.725 tors. eta vs tors. theta energy: -199.355 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2291.082521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.082521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.779384 (E_RNA) where: Base-Base interactions energy: -1498.614 where: short stacking energy: -748.265 Base-Backbone interact. energy: -1.734 local terms energy: -791.431535 where: bonds (distance) C4'-P energy: -141.700 bonds (distance) P-C4' energy: -173.407 flat angles C4'-P-C4' energy: -178.599 flat angles P-C4'-P energy: -109.868 tors. eta vs tors. theta energy: -187.858 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2229.063750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.063750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.855441 (E_RNA) where: Base-Base interactions energy: -1490.141 where: short stacking energy: -706.389 Base-Backbone interact. energy: -1.300 local terms energy: -738.414260 where: bonds (distance) C4'-P energy: -138.100 bonds (distance) P-C4' energy: -159.799 flat angles C4'-P-C4' energy: -153.645 flat angles P-C4'-P energy: -105.975 tors. eta vs tors. theta energy: -180.896 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2046.424653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.424653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.265612 (E_RNA) where: Base-Base interactions energy: -1346.625 where: short stacking energy: -640.961 Base-Backbone interact. energy: -1.237 local terms energy: -699.404064 where: bonds (distance) C4'-P energy: -145.719 bonds (distance) P-C4' energy: -144.530 flat angles C4'-P-C4' energy: -157.967 flat angles P-C4'-P energy: -94.989 tors. eta vs tors. theta energy: -156.200 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1918.321283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.321283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.741051 (E_RNA) where: Base-Base interactions energy: -1268.079 where: short stacking energy: -562.370 Base-Backbone interact. energy: -1.436 local terms energy: -649.226038 where: bonds (distance) C4'-P energy: -128.338 bonds (distance) P-C4' energy: -157.997 flat angles C4'-P-C4' energy: -152.074 flat angles P-C4'-P energy: -96.721 tors. eta vs tors. theta energy: -114.097 Dist. restrs. and SS energy: 0.420 (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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1717.964792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.964792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.617541 (E_RNA) where: Base-Base interactions energy: -1082.335 where: short stacking energy: -564.736 Base-Backbone interact. energy: 0.753 local terms energy: -637.035145 where: bonds (distance) C4'-P energy: -130.448 bonds (distance) P-C4' energy: -152.003 flat angles C4'-P-C4' energy: -131.307 flat angles P-C4'-P energy: -91.335 tors. eta vs tors. theta energy: -131.941 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1532.692685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.692685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.598275 (E_RNA) where: Base-Base interactions energy: -953.328 where: short stacking energy: -429.538 Base-Backbone interact. energy: -0.733 local terms energy: -579.537258 where: bonds (distance) C4'-P energy: -144.047 bonds (distance) P-C4' energy: -142.371 flat angles C4'-P-C4' energy: -139.607 flat angles P-C4'-P energy: -77.394 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1359.233660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.233660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.795854 (E_RNA) where: Base-Base interactions energy: -838.562 where: short stacking energy: -370.711 Base-Backbone interact. energy: -1.264 local terms energy: -519.969922 where: bonds (distance) C4'-P energy: -123.856 bonds (distance) P-C4' energy: -163.189 flat angles C4'-P-C4' energy: -122.747 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1182.946388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.946388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.758204 (E_RNA) where: Base-Base interactions energy: -676.999 where: short stacking energy: -344.996 Base-Backbone interact. energy: -1.494 local terms energy: -505.265040 where: bonds (distance) C4'-P energy: -133.356 bonds (distance) P-C4' energy: -154.133 flat angles C4'-P-C4' energy: -131.521 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2551.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.483200 (E_RNA) where: Base-Base interactions energy: -1688.028 where: short stacking energy: -842.495 Base-Backbone interact. energy: -2.123 local terms energy: -862.332158 where: bonds (distance) C4'-P energy: -148.476 bonds (distance) P-C4' energy: -158.084 flat angles C4'-P-C4' energy: -203.996 flat angles P-C4'-P energy: -126.108 tors. eta vs tors. theta energy: -225.668 Dist. restrs. and SS energy: 0.541 (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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2354.638339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.638339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.003091 (E_RNA) where: Base-Base interactions energy: -1528.503 where: short stacking energy: -723.420 Base-Backbone interact. energy: -4.288 local terms energy: -822.211662 where: bonds (distance) C4'-P energy: -163.263 bonds (distance) P-C4' energy: -169.214 flat angles C4'-P-C4' energy: -169.597 flat angles P-C4'-P energy: -124.744 tors. eta vs tors. theta energy: -195.394 Dist. restrs. and SS energy: 0.365 (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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2203.701073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.701073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.997867 (E_RNA) where: Base-Base interactions energy: -1428.938 where: short stacking energy: -702.506 Base-Backbone interact. energy: -2.307 local terms energy: -772.752734 where: bonds (distance) C4'-P energy: -153.175 bonds (distance) P-C4' energy: -158.830 flat angles C4'-P-C4' energy: -168.954 flat angles P-C4'-P energy: -117.872 tors. eta vs tors. theta energy: -173.922 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2284.309287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.309287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.211233 (E_RNA) where: Base-Base interactions energy: -1528.011 where: short stacking energy: -716.337 Base-Backbone interact. energy: -1.329 local terms energy: -755.871201 where: bonds (distance) C4'-P energy: -147.040 bonds (distance) P-C4' energy: -157.467 flat angles C4'-P-C4' energy: -161.854 flat angles P-C4'-P energy: -116.095 tors. eta vs tors. theta energy: -173.414 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2076.656303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.656303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.319179 (E_RNA) where: Base-Base interactions energy: -1357.968 where: short stacking energy: -653.867 Base-Backbone interact. energy: -2.022 local terms energy: -717.329361 where: bonds (distance) C4'-P energy: -145.199 bonds (distance) P-C4' energy: -149.236 flat angles C4'-P-C4' energy: -160.650 flat angles P-C4'-P energy: -107.741 tors. eta vs tors. theta energy: -154.503 Dist. restrs. and SS energy: 0.663 (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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1893.743031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.743031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.594275 (E_RNA) where: Base-Base interactions energy: -1238.830 where: short stacking energy: -563.373 Base-Backbone interact. energy: 0.253 local terms energy: -656.018216 where: bonds (distance) C4'-P energy: -134.137 bonds (distance) P-C4' energy: -149.269 flat angles C4'-P-C4' energy: -163.163 flat angles P-C4'-P energy: -106.031 tors. eta vs tors. theta energy: -103.419 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1685.723544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.723544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.443618 (E_RNA) where: Base-Base interactions energy: -1049.638 where: short stacking energy: -496.434 Base-Backbone interact. energy: 1.400 local terms energy: -638.205384 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -154.087 flat angles C4'-P-C4' energy: -143.573 flat angles P-C4'-P energy: -104.035 tors. eta vs tors. theta energy: -109.472 Dist. restrs. and SS energy: 0.720 (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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1492.151832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.151832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.835937 (E_RNA) where: Base-Base interactions energy: -926.646 where: short stacking energy: -414.467 Base-Backbone interact. energy: 0.676 local terms energy: -566.865663 where: bonds (distance) C4'-P energy: -139.725 bonds (distance) P-C4' energy: -124.885 flat angles C4'-P-C4' energy: -147.494 flat angles P-C4'-P energy: -88.731 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1342.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.186735 (E_RNA) where: Base-Base interactions energy: -793.099 where: short stacking energy: -376.836 Base-Backbone interact. energy: 0.432 local terms energy: -550.520295 where: bonds (distance) C4'-P energy: -129.824 bonds (distance) P-C4' energy: -149.505 flat angles C4'-P-C4' energy: -133.250 flat angles P-C4'-P energy: -87.214 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1193.208809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.208809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.959877 (E_RNA) where: Base-Base interactions energy: -756.816 where: short stacking energy: -388.739 Base-Backbone interact. energy: 0.932 local terms energy: -438.076380 where: bonds (distance) C4'-P energy: -113.517 bonds (distance) P-C4' energy: -121.055 flat angles C4'-P-C4' energy: -112.999 flat angles P-C4'-P energy: -63.933 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2520.778121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.778121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.111001 (E_RNA) where: Base-Base interactions energy: -1652.678 where: short stacking energy: -803.366 Base-Backbone interact. energy: -2.065 local terms energy: -866.368158 where: bonds (distance) C4'-P energy: -165.316 bonds (distance) P-C4' energy: -172.720 flat angles C4'-P-C4' energy: -186.652 flat angles P-C4'-P energy: -121.448 tors. eta vs tors. theta energy: -220.232 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2362.393128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.393128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.789560 (E_RNA) where: Base-Base interactions energy: -1560.549 where: short stacking energy: -741.803 Base-Backbone interact. energy: -3.444 local terms energy: -798.796949 where: bonds (distance) C4'-P energy: -149.818 bonds (distance) P-C4' energy: -166.540 flat angles C4'-P-C4' energy: -178.921 flat angles P-C4'-P energy: -109.863 tors. eta vs tors. theta energy: -193.655 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2233.662752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.662752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.043036 (E_RNA) where: Base-Base interactions energy: -1432.749 where: short stacking energy: -711.761 Base-Backbone interact. energy: -1.509 local terms energy: -799.784715 where: bonds (distance) C4'-P energy: -158.336 bonds (distance) P-C4' energy: -166.211 flat angles C4'-P-C4' energy: -168.020 flat angles P-C4'-P energy: -113.331 tors. eta vs tors. theta energy: -193.886 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2319.813658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.813658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.161662 (E_RNA) where: Base-Base interactions energy: -1570.367 where: short stacking energy: -718.122 Base-Backbone interact. energy: -3.084 local terms energy: -747.710755 where: bonds (distance) C4'-P energy: -150.314 bonds (distance) P-C4' energy: -151.947 flat angles C4'-P-C4' energy: -168.010 flat angles P-C4'-P energy: -94.978 tors. eta vs tors. theta energy: -182.462 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2090.702360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.702360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.214387 (E_RNA) where: Base-Base interactions energy: -1406.308 where: short stacking energy: -629.586 Base-Backbone interact. energy: -3.016 local terms energy: -681.890462 where: bonds (distance) C4'-P energy: -130.925 bonds (distance) P-C4' energy: -136.293 flat angles C4'-P-C4' energy: -169.307 flat angles P-C4'-P energy: -100.366 tors. eta vs tors. theta energy: -144.998 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1876.433452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.433452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.308039 (E_RNA) where: Base-Base interactions energy: -1209.428 where: short stacking energy: -550.381 Base-Backbone interact. energy: 4.125 local terms energy: -672.005275 where: bonds (distance) C4'-P energy: -139.675 bonds (distance) P-C4' energy: -156.838 flat angles C4'-P-C4' energy: -168.386 flat angles P-C4'-P energy: -92.545 tors. eta vs tors. theta energy: -114.562 Dist. restrs. and SS energy: 0.875 (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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1682.578310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.578310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.752470 (E_RNA) where: Base-Base interactions energy: -1025.732 where: short stacking energy: -498.563 Base-Backbone interact. energy: -0.713 local terms energy: -656.307005 where: bonds (distance) C4'-P energy: -152.929 bonds (distance) P-C4' energy: -164.580 flat angles C4'-P-C4' energy: -147.034 flat angles P-C4'-P energy: -81.254 tors. eta vs tors. theta energy: -110.509 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1575.180735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.180735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.355515 (E_RNA) where: Base-Base interactions energy: -964.507 where: short stacking energy: -468.293 Base-Backbone interact. energy: 2.268 local terms energy: -614.115822 where: bonds (distance) C4'-P energy: -155.497 bonds (distance) P-C4' energy: -162.159 flat angles C4'-P-C4' energy: -140.455 flat angles P-C4'-P energy: -63.256 tors. eta vs tors. theta energy: -92.750 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1388.822288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.822288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.693152 (E_RNA) where: Base-Base interactions energy: -856.987 where: short stacking energy: -413.740 Base-Backbone interact. energy: 0.355 local terms energy: -533.061547 where: bonds (distance) C4'-P energy: -107.388 bonds (distance) P-C4' energy: -146.987 flat angles C4'-P-C4' energy: -139.476 flat angles P-C4'-P energy: -79.684 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1211.035624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.692660 (E_RNA) where: Base-Base interactions energy: -751.451 where: short stacking energy: -386.781 Base-Backbone interact. energy: 5.948 local terms energy: -467.190439 where: bonds (distance) C4'-P energy: -122.789 bonds (distance) P-C4' energy: -115.763 flat angles C4'-P-C4' energy: -122.797 flat angles P-C4'-P energy: -74.975 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2548.991250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.991250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.358285 (E_RNA) where: Base-Base interactions energy: -1700.845 where: short stacking energy: -807.753 Base-Backbone interact. energy: 0.121 local terms energy: -848.633657 where: bonds (distance) C4'-P energy: -163.690 bonds (distance) P-C4' energy: -168.877 flat angles C4'-P-C4' energy: -188.162 flat angles P-C4'-P energy: -114.361 tors. eta vs tors. theta energy: -213.544 Dist. restrs. and SS energy: 0.367 (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: 42 Temperature: 0.950000 Total energy: -2403.303795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.303795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.887528 (E_RNA) where: Base-Base interactions energy: -1599.787 where: short stacking energy: -797.534 Base-Backbone interact. energy: 1.985 local terms energy: -806.085378 where: bonds (distance) C4'-P energy: -156.177 bonds (distance) P-C4' energy: -160.161 flat angles C4'-P-C4' energy: -167.973 flat angles P-C4'-P energy: -110.926 tors. eta vs tors. theta energy: -210.848 Dist. restrs. and SS energy: 0.584 (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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2276.089824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.089824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.826017 (E_RNA) where: Base-Base interactions energy: -1487.200 where: short stacking energy: -725.690 Base-Backbone interact. energy: -3.575 local terms energy: -786.050770 where: bonds (distance) C4'-P energy: -150.418 bonds (distance) P-C4' energy: -161.071 flat angles C4'-P-C4' energy: -161.961 flat angles P-C4'-P energy: -115.262 tors. eta vs tors. theta energy: -197.339 Dist. restrs. and SS energy: 0.736 (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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2261.081700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.081700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.368406 (E_RNA) where: Base-Base interactions energy: -1516.930 where: short stacking energy: -696.732 Base-Backbone interact. energy: -1.045 local terms energy: -745.393228 where: bonds (distance) C4'-P energy: -134.213 bonds (distance) P-C4' energy: -169.531 flat angles C4'-P-C4' energy: -164.456 flat angles P-C4'-P energy: -107.834 tors. eta vs tors. theta energy: -169.360 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2055.367846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.005271 (E_RNA) where: Base-Base interactions energy: -1323.949 where: short stacking energy: -600.186 Base-Backbone interact. energy: -3.636 local terms energy: -728.420320 where: bonds (distance) C4'-P energy: -147.294 bonds (distance) P-C4' energy: -170.613 flat angles C4'-P-C4' energy: -153.674 flat angles P-C4'-P energy: -110.553 tors. eta vs tors. theta energy: -146.287 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1937.443803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.443803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.585201 (E_RNA) where: Base-Base interactions energy: -1274.595 where: short stacking energy: -583.457 Base-Backbone interact. energy: -4.585 local terms energy: -659.404736 where: bonds (distance) C4'-P energy: -138.816 bonds (distance) P-C4' energy: -144.850 flat angles C4'-P-C4' energy: -152.005 flat angles P-C4'-P energy: -92.382 tors. eta vs tors. theta energy: -131.352 Dist. restrs. and SS energy: 1.141 (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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1626.683074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.683074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.158040 (E_RNA) where: Base-Base interactions energy: -1008.491 where: short stacking energy: -544.830 Base-Backbone interact. energy: -0.985 local terms energy: -617.682533 where: bonds (distance) C4'-P energy: -131.793 bonds (distance) P-C4' energy: -128.740 flat angles C4'-P-C4' energy: -154.513 flat angles P-C4'-P energy: -94.109 tors. eta vs tors. theta energy: -108.527 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1555.340845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.340845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.848120 (E_RNA) where: Base-Base interactions energy: -944.931 where: short stacking energy: -442.135 Base-Backbone interact. energy: 8.427 local terms energy: -619.343883 where: bonds (distance) C4'-P energy: -145.175 bonds (distance) P-C4' energy: -150.414 flat angles C4'-P-C4' energy: -146.316 flat angles P-C4'-P energy: -98.936 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1428.032253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.032253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.482933 (E_RNA) where: Base-Base interactions energy: -945.249 where: short stacking energy: -426.183 Base-Backbone interact. energy: -3.816 local terms energy: -479.417816 where: bonds (distance) C4'-P energy: -110.866 bonds (distance) P-C4' energy: -122.877 flat angles C4'-P-C4' energy: -121.454 flat angles P-C4'-P energy: -60.449 tors. eta vs tors. theta energy: -63.771 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1229.318167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.318167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.142491 (E_RNA) where: Base-Base interactions energy: -760.681 where: short stacking energy: -362.001 Base-Backbone interact. energy: 3.613 local terms energy: -474.074175 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -141.391 flat angles C4'-P-C4' energy: -122.074 flat angles P-C4'-P energy: -64.625 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2491.844265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.844265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.015270 (E_RNA) where: Base-Base interactions energy: -1639.850 where: short stacking energy: -792.285 Base-Backbone interact. energy: 1.923 local terms energy: -854.088849 where: bonds (distance) C4'-P energy: -160.969 bonds (distance) P-C4' energy: -178.622 flat angles C4'-P-C4' energy: -185.488 flat angles P-C4'-P energy: -124.004 tors. eta vs tors. theta energy: -205.006 Dist. restrs. and SS energy: 0.171 (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: 43 Temperature: 0.950000 Total energy: -2374.629407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.629407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.435046 (E_RNA) where: Base-Base interactions energy: -1566.468 where: short stacking energy: -744.443 Base-Backbone interact. energy: 0.259 local terms energy: -809.226542 where: bonds (distance) C4'-P energy: -160.292 bonds (distance) P-C4' energy: -165.563 flat angles C4'-P-C4' energy: -169.974 flat angles P-C4'-P energy: -119.079 tors. eta vs tors. theta energy: -194.318 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2275.241629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.241629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.980846 (E_RNA) where: Base-Base interactions energy: -1483.546 where: short stacking energy: -716.664 Base-Backbone interact. energy: -1.964 local terms energy: -790.470606 where: bonds (distance) C4'-P energy: -163.486 bonds (distance) P-C4' energy: -154.245 flat angles C4'-P-C4' energy: -175.537 flat angles P-C4'-P energy: -110.537 tors. eta vs tors. theta energy: -186.666 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2334.057467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.057467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.698623 (E_RNA) where: Base-Base interactions energy: -1557.180 where: short stacking energy: -684.561 Base-Backbone interact. energy: -2.986 local terms energy: -776.533037 where: bonds (distance) C4'-P energy: -159.619 bonds (distance) P-C4' energy: -152.509 flat angles C4'-P-C4' energy: -165.114 flat angles P-C4'-P energy: -115.092 tors. eta vs tors. theta energy: -184.198 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2049.296915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.296915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.281818 (E_RNA) where: Base-Base interactions energy: -1356.130 where: short stacking energy: -635.179 Base-Backbone interact. energy: -2.475 local terms energy: -691.677097 where: bonds (distance) C4'-P energy: -127.618 bonds (distance) P-C4' energy: -142.969 flat angles C4'-P-C4' energy: -162.364 flat angles P-C4'-P energy: -103.831 tors. eta vs tors. theta energy: -154.896 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1973.106827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.106827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.458708 (E_RNA) where: Base-Base interactions energy: -1250.253 where: short stacking energy: -613.918 Base-Backbone interact. energy: -2.808 local terms energy: -721.398034 where: bonds (distance) C4'-P energy: -150.758 bonds (distance) P-C4' energy: -154.903 flat angles C4'-P-C4' energy: -159.259 flat angles P-C4'-P energy: -110.211 tors. eta vs tors. theta energy: -146.266 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1666.180562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.180562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.796395 (E_RNA) where: Base-Base interactions energy: -1017.335 where: short stacking energy: -531.406 Base-Backbone interact. energy: -0.698 local terms energy: -648.763946 where: bonds (distance) C4'-P energy: -136.910 bonds (distance) P-C4' energy: -150.933 flat angles C4'-P-C4' energy: -142.998 flat angles P-C4'-P energy: -93.692 tors. eta vs tors. theta energy: -124.231 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1626.930063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.930063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.322432 (E_RNA) where: Base-Base interactions energy: -1033.788 where: short stacking energy: -490.648 Base-Backbone interact. energy: 4.861 local terms energy: -601.395354 where: bonds (distance) C4'-P energy: -127.071 bonds (distance) P-C4' energy: -152.249 flat angles C4'-P-C4' energy: -130.371 flat angles P-C4'-P energy: -105.205 tors. eta vs tors. theta energy: -86.499 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1471.271940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.271940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.871188 (E_RNA) where: Base-Base interactions energy: -935.606 where: short stacking energy: -431.069 Base-Backbone interact. energy: 1.754 local terms energy: -538.018892 where: bonds (distance) C4'-P energy: -142.859 bonds (distance) P-C4' energy: -141.781 flat angles C4'-P-C4' energy: -125.283 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1282.512792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.512792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.815670 (E_RNA) where: Base-Base interactions energy: -783.344 where: short stacking energy: -375.525 Base-Backbone interact. energy: -0.420 local terms energy: -500.051640 where: bonds (distance) C4'-P energy: -111.373 bonds (distance) P-C4' energy: -133.184 flat angles C4'-P-C4' energy: -126.765 flat angles P-C4'-P energy: -71.796 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2515.166917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.166917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.169730 (E_RNA) where: Base-Base interactions energy: -1654.328 where: short stacking energy: -802.944 Base-Backbone interact. energy: -1.436 local terms energy: -860.405735 where: bonds (distance) C4'-P energy: -168.955 bonds (distance) P-C4' energy: -167.276 flat angles C4'-P-C4' energy: -194.787 flat angles P-C4'-P energy: -112.459 tors. eta vs tors. theta energy: -216.927 Dist. restrs. and SS energy: 1.003 (S_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: 44 Temperature: 0.950000 Total energy: -2402.363009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.363009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.587699 (E_RNA) where: Base-Base interactions energy: -1561.361 where: short stacking energy: -751.515 Base-Backbone interact. energy: -4.724 local terms energy: -836.502253 where: bonds (distance) C4'-P energy: -159.398 bonds (distance) P-C4' energy: -176.001 flat angles C4'-P-C4' energy: -187.909 flat angles P-C4'-P energy: -113.928 tors. eta vs tors. theta energy: -199.267 Dist. restrs. and SS energy: 0.225 (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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2468.235350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.235350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.204364 (E_RNA) where: Base-Base interactions energy: -1656.765 where: short stacking energy: -768.444 Base-Backbone interact. energy: 1.125 local terms energy: -814.564742 where: bonds (distance) C4'-P energy: -151.381 bonds (distance) P-C4' energy: -163.268 flat angles C4'-P-C4' energy: -179.305 flat angles P-C4'-P energy: -110.060 tors. eta vs tors. theta energy: -210.550 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2185.716996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.716996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.356308 (E_RNA) where: Base-Base interactions energy: -1419.997 where: short stacking energy: -654.617 Base-Backbone interact. energy: -1.604 local terms energy: -764.755144 where: bonds (distance) C4'-P energy: -135.789 bonds (distance) P-C4' energy: -164.344 flat angles C4'-P-C4' energy: -177.178 flat angles P-C4'-P energy: -112.432 tors. eta vs tors. theta energy: -175.012 Dist. restrs. and SS energy: 0.639 (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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2048.058661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.058661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.917374 (E_RNA) where: Base-Base interactions energy: -1345.832 where: short stacking energy: -637.661 Base-Backbone interact. energy: 4.168 local terms energy: -707.253646 where: bonds (distance) C4'-P energy: -150.128 bonds (distance) P-C4' energy: -147.028 flat angles C4'-P-C4' energy: -154.639 flat angles P-C4'-P energy: -109.166 tors. eta vs tors. theta energy: -146.293 Dist. restrs. and SS energy: 0.859 (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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1957.189955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.189955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.441081 (E_RNA) where: Base-Base interactions energy: -1304.829 where: short stacking energy: -596.972 Base-Backbone interact. energy: -1.499 local terms energy: -652.112580 where: bonds (distance) C4'-P energy: -126.318 bonds (distance) P-C4' energy: -140.312 flat angles C4'-P-C4' energy: -147.346 flat angles P-C4'-P energy: -83.607 tors. eta vs tors. theta energy: -154.529 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1703.994403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.994403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.501452 (E_RNA) where: Base-Base interactions energy: -1077.293 where: short stacking energy: -550.347 Base-Backbone interact. energy: 0.232 local terms energy: -627.440635 where: bonds (distance) C4'-P energy: -131.654 bonds (distance) P-C4' energy: -144.645 flat angles C4'-P-C4' energy: -145.096 flat angles P-C4'-P energy: -85.780 tors. eta vs tors. theta energy: -120.266 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1659.612614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.612614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.040015 (E_RNA) where: Base-Base interactions energy: -1071.304 where: short stacking energy: -502.588 Base-Backbone interact. energy: -2.268 local terms energy: -591.467924 where: bonds (distance) C4'-P energy: -112.790 bonds (distance) P-C4' energy: -144.398 flat angles C4'-P-C4' energy: -169.992 flat angles P-C4'-P energy: -84.093 tors. eta vs tors. theta energy: -80.195 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1570.024148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.024148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.035071 (E_RNA) where: Base-Base interactions energy: -1012.011 where: short stacking energy: -490.601 Base-Backbone interact. energy: -4.952 local terms energy: -554.072166 where: bonds (distance) C4'-P energy: -110.690 bonds (distance) P-C4' energy: -113.853 flat angles C4'-P-C4' energy: -152.486 flat angles P-C4'-P energy: -92.205 tors. eta vs tors. theta energy: -84.838 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1218.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.549688 (E_RNA) where: Base-Base interactions energy: -705.062 where: short stacking energy: -332.913 Base-Backbone interact. energy: -3.365 local terms energy: -512.122643 where: bonds (distance) C4'-P energy: -133.910 bonds (distance) P-C4' energy: -143.058 flat angles C4'-P-C4' energy: -110.118 flat angles P-C4'-P energy: -82.412 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2535.608691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.608691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.455217 (E_RNA) where: Base-Base interactions energy: -1670.734 where: short stacking energy: -812.796 Base-Backbone interact. energy: -1.310 local terms energy: -864.410909 where: bonds (distance) C4'-P energy: -165.690 bonds (distance) P-C4' energy: -175.092 flat angles C4'-P-C4' energy: -181.302 flat angles P-C4'-P energy: -117.561 tors. eta vs tors. theta energy: -224.766 Dist. restrs. and SS energy: 0.847 (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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2528.997759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.997759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.586516 (E_RNA) where: Base-Base interactions energy: -1685.015 where: short stacking energy: -786.853 Base-Backbone interact. energy: -1.644 local terms energy: -843.927402 where: bonds (distance) C4'-P energy: -164.654 bonds (distance) P-C4' energy: -177.373 flat angles C4'-P-C4' energy: -177.206 flat angles P-C4'-P energy: -110.893 tors. eta vs tors. theta energy: -213.802 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2370.385546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.385546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.098704 (E_RNA) where: Base-Base interactions energy: -1554.387 where: short stacking energy: -745.132 Base-Backbone interact. energy: -2.196 local terms energy: -814.515797 where: bonds (distance) C4'-P energy: -145.195 bonds (distance) P-C4' energy: -166.366 flat angles C4'-P-C4' energy: -181.379 flat angles P-C4'-P energy: -123.303 tors. eta vs tors. theta energy: -198.272 Dist. restrs. and SS energy: 0.713 (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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2185.358219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.358219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.927012 (E_RNA) where: Base-Base interactions energy: -1413.815 where: short stacking energy: -701.576 Base-Backbone interact. energy: -1.700 local terms energy: -770.411208 where: bonds (distance) C4'-P energy: -149.371 bonds (distance) P-C4' energy: -160.030 flat angles C4'-P-C4' energy: -167.948 flat angles P-C4'-P energy: -110.414 tors. eta vs tors. theta energy: -182.648 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2069.605384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.605384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.268973 (E_RNA) where: Base-Base interactions energy: -1367.300 where: short stacking energy: -651.084 Base-Backbone interact. energy: 1.584 local terms energy: -704.552984 where: bonds (distance) C4'-P energy: -166.319 bonds (distance) P-C4' energy: -148.636 flat angles C4'-P-C4' energy: -150.282 flat angles P-C4'-P energy: -86.884 tors. eta vs tors. theta energy: -152.432 Dist. restrs. and SS energy: 0.664 (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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2046.323858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.323858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.791411 (E_RNA) where: Base-Base interactions energy: -1349.861 where: short stacking energy: -625.610 Base-Backbone interact. energy: -3.008 local terms energy: -693.922548 where: bonds (distance) C4'-P energy: -139.672 bonds (distance) P-C4' energy: -153.587 flat angles C4'-P-C4' energy: -146.832 flat angles P-C4'-P energy: -96.380 tors. eta vs tors. theta energy: -157.451 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1712.972854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.972854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.573176 (E_RNA) where: Base-Base interactions energy: -1050.092 where: short stacking energy: -549.007 Base-Backbone interact. energy: -0.562 local terms energy: -662.919198 where: bonds (distance) C4'-P energy: -141.866 bonds (distance) P-C4' energy: -138.274 flat angles C4'-P-C4' energy: -155.151 flat angles P-C4'-P energy: -96.953 tors. eta vs tors. theta energy: -130.675 Dist. restrs. and SS energy: 0.600 (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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1625.169269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.169269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.361798 (E_RNA) where: Base-Base interactions energy: -1030.507 where: short stacking energy: -490.844 Base-Backbone interact. energy: 3.427 local terms energy: -599.280907 where: bonds (distance) C4'-P energy: -145.699 bonds (distance) P-C4' energy: -149.333 flat angles C4'-P-C4' energy: -148.249 flat angles P-C4'-P energy: -77.830 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1582.912108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.912108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.491727 (E_RNA) where: Base-Base interactions energy: -1032.852 where: short stacking energy: -489.529 Base-Backbone interact. energy: -1.302 local terms energy: -549.337691 where: bonds (distance) C4'-P energy: -122.256 bonds (distance) P-C4' energy: -141.910 flat angles C4'-P-C4' energy: -135.707 flat angles P-C4'-P energy: -68.035 tors. eta vs tors. theta energy: -81.430 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1250.620415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.620415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.107988 (E_RNA) where: Base-Base interactions energy: -765.552 where: short stacking energy: -351.909 Base-Backbone interact. energy: -0.460 local terms energy: -485.095966 where: bonds (distance) C4'-P energy: -123.121 bonds (distance) P-C4' energy: -142.969 flat angles C4'-P-C4' energy: -127.902 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2538.019010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.019010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.435294 (E_RNA) where: Base-Base interactions energy: -1671.379 where: short stacking energy: -813.522 Base-Backbone interact. energy: -3.510 local terms energy: -863.546073 where: bonds (distance) C4'-P energy: -166.202 bonds (distance) P-C4' energy: -167.887 flat angles C4'-P-C4' energy: -191.266 flat angles P-C4'-P energy: -117.813 tors. eta vs tors. theta energy: -220.378 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2567.453511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.065922 (E_RNA) where: Base-Base interactions energy: -1722.908 where: short stacking energy: -747.749 Base-Backbone interact. energy: 2.031 local terms energy: -848.189620 where: bonds (distance) C4'-P energy: -155.629 bonds (distance) P-C4' energy: -181.266 flat angles C4'-P-C4' energy: -186.342 flat angles P-C4'-P energy: -121.085 tors. eta vs tors. theta energy: -203.867 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2252.840168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.840168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.023226 (E_RNA) where: Base-Base interactions energy: -1456.455 where: short stacking energy: -724.765 Base-Backbone interact. energy: -3.649 local terms energy: -792.919450 where: bonds (distance) C4'-P energy: -137.736 bonds (distance) P-C4' energy: -160.089 flat angles C4'-P-C4' energy: -174.837 flat angles P-C4'-P energy: -116.509 tors. eta vs tors. theta energy: -203.748 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2277.546113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.546113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.316990 (E_RNA) where: Base-Base interactions energy: -1482.361 where: short stacking energy: -710.673 Base-Backbone interact. energy: -1.812 local terms energy: -794.143994 where: bonds (distance) C4'-P energy: -151.040 bonds (distance) P-C4' energy: -167.023 flat angles C4'-P-C4' energy: -167.584 flat angles P-C4'-P energy: -110.482 tors. eta vs tors. theta energy: -198.016 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2080.209910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.209910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.401764 (E_RNA) where: Base-Base interactions energy: -1375.418 where: short stacking energy: -645.649 Base-Backbone interact. energy: -1.622 local terms energy: -704.362450 where: bonds (distance) C4'-P energy: -134.672 bonds (distance) P-C4' energy: -159.164 flat angles C4'-P-C4' energy: -133.196 flat angles P-C4'-P energy: -106.176 tors. eta vs tors. theta energy: -171.155 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1952.712844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.712844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.261478 (E_RNA) where: Base-Base interactions energy: -1289.480 where: short stacking energy: -608.687 Base-Backbone interact. energy: -2.398 local terms energy: -661.383455 where: bonds (distance) C4'-P energy: -130.884 bonds (distance) P-C4' energy: -144.226 flat angles C4'-P-C4' energy: -156.032 flat angles P-C4'-P energy: -87.168 tors. eta vs tors. theta energy: -143.074 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1732.934827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.934827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.527667 (E_RNA) where: Base-Base interactions energy: -1102.793 where: short stacking energy: -493.252 Base-Backbone interact. energy: -3.067 local terms energy: -627.667642 where: bonds (distance) C4'-P energy: -133.161 bonds (distance) P-C4' energy: -155.042 flat angles C4'-P-C4' energy: -154.389 flat angles P-C4'-P energy: -83.273 tors. eta vs tors. theta energy: -101.803 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1620.780595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.780595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.605397 (E_RNA) where: Base-Base interactions energy: -1021.051 where: short stacking energy: -514.917 Base-Backbone interact. energy: -2.603 local terms energy: -597.950696 where: bonds (distance) C4'-P energy: -137.461 bonds (distance) P-C4' energy: -125.688 flat angles C4'-P-C4' energy: -146.270 flat angles P-C4'-P energy: -74.163 tors. eta vs tors. theta energy: -114.369 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1687.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.728131 (E_RNA) where: Base-Base interactions energy: -1094.129 where: short stacking energy: -511.852 Base-Backbone interact. energy: -0.582 local terms energy: -593.017615 where: bonds (distance) C4'-P energy: -141.193 bonds (distance) P-C4' energy: -140.816 flat angles C4'-P-C4' energy: -124.828 flat angles P-C4'-P energy: -85.598 tors. eta vs tors. theta energy: -100.583 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1264.610937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.610937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.236816 (E_RNA) where: Base-Base interactions energy: -785.957 where: short stacking energy: -387.520 Base-Backbone interact. energy: -0.815 local terms energy: -478.464866 where: bonds (distance) C4'-P energy: -125.275 bonds (distance) P-C4' energy: -125.782 flat angles C4'-P-C4' energy: -130.093 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.626 (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: 47 Temperature: 0.900000 Total energy: -2544.606555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.606555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.212236 (E_RNA) where: Base-Base interactions energy: -1655.874 where: short stacking energy: -819.356 Base-Backbone interact. energy: 2.734 local terms energy: -892.072874 where: bonds (distance) C4'-P energy: -158.288 bonds (distance) P-C4' energy: -181.918 flat angles C4'-P-C4' energy: -193.564 flat angles P-C4'-P energy: -131.983 tors. eta vs tors. theta energy: -226.320 Dist. restrs. and SS energy: 0.606 (S_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: 47 Temperature: 0.950000 Total energy: -2523.963127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.963127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.674302 (E_RNA) where: Base-Base interactions energy: -1704.840 where: short stacking energy: -750.621 Base-Backbone interact. energy: -1.248 local terms energy: -819.585794 where: bonds (distance) C4'-P energy: -170.070 bonds (distance) P-C4' energy: -159.816 flat angles C4'-P-C4' energy: -187.060 flat angles P-C4'-P energy: -113.251 tors. eta vs tors. theta energy: -189.389 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2256.427975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.427975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.166940 (E_RNA) where: Base-Base interactions energy: -1461.220 where: short stacking energy: -723.911 Base-Backbone interact. energy: -0.663 local terms energy: -795.283422 where: bonds (distance) C4'-P energy: -159.499 bonds (distance) P-C4' energy: -155.645 flat angles C4'-P-C4' energy: -174.237 flat angles P-C4'-P energy: -123.351 tors. eta vs tors. theta energy: -182.552 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2282.103581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.103581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.610496 (E_RNA) where: Base-Base interactions energy: -1485.645 where: short stacking energy: -706.740 Base-Backbone interact. energy: -2.136 local terms energy: -794.828815 where: bonds (distance) C4'-P energy: -141.417 bonds (distance) P-C4' energy: -158.508 flat angles C4'-P-C4' energy: -178.674 flat angles P-C4'-P energy: -127.708 tors. eta vs tors. theta energy: -188.522 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2198.604270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.604270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.989237 (E_RNA) where: Base-Base interactions energy: -1439.035 where: short stacking energy: -671.325 Base-Backbone interact. energy: -1.232 local terms energy: -758.722000 where: bonds (distance) C4'-P energy: -149.119 bonds (distance) P-C4' energy: -153.331 flat angles C4'-P-C4' energy: -174.277 flat angles P-C4'-P energy: -115.293 tors. eta vs tors. theta energy: -166.702 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1967.111369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.111369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.194267 (E_RNA) where: Base-Base interactions energy: -1268.275 where: short stacking energy: -584.669 Base-Backbone interact. energy: 0.543 local terms energy: -700.461775 where: bonds (distance) C4'-P energy: -142.864 bonds (distance) P-C4' energy: -151.567 flat angles C4'-P-C4' energy: -160.322 flat angles P-C4'-P energy: -92.650 tors. eta vs tors. theta energy: -153.059 Dist. restrs. and SS energy: 1.083 (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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1800.263714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.263714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.941200 (E_RNA) where: Base-Base interactions energy: -1147.827 where: short stacking energy: -530.191 Base-Backbone interact. energy: 0.299 local terms energy: -653.412964 where: bonds (distance) C4'-P energy: -146.715 bonds (distance) P-C4' energy: -138.274 flat angles C4'-P-C4' energy: -154.100 flat angles P-C4'-P energy: -100.625 tors. eta vs tors. theta energy: -113.699 Dist. restrs. and SS energy: 0.677 (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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1696.159798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.159798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.751894 (E_RNA) where: Base-Base interactions energy: -1124.041 where: short stacking energy: -528.427 Base-Backbone interact. energy: 0.331 local terms energy: -573.041774 where: bonds (distance) C4'-P energy: -122.825 bonds (distance) P-C4' energy: -127.287 flat angles C4'-P-C4' energy: -144.912 flat angles P-C4'-P energy: -72.075 tors. eta vs tors. theta energy: -105.944 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1531.000668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.000668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.367091 (E_RNA) where: Base-Base interactions energy: -961.111 where: short stacking energy: -437.492 Base-Backbone interact. energy: -2.920 local terms energy: -567.335836 where: bonds (distance) C4'-P energy: -114.950 bonds (distance) P-C4' energy: -137.473 flat angles C4'-P-C4' energy: -137.394 flat angles P-C4'-P energy: -88.459 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1315.315652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.315652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.573307 (E_RNA) where: Base-Base interactions energy: -804.792 where: short stacking energy: -395.591 Base-Backbone interact. energy: -3.167 local terms energy: -508.614586 where: bonds (distance) C4'-P energy: -134.112 bonds (distance) P-C4' energy: -141.187 flat angles C4'-P-C4' energy: -95.464 flat angles P-C4'-P energy: -83.519 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2603.040009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.040009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.373799 (E_RNA) where: Base-Base interactions energy: -1742.755 where: short stacking energy: -767.365 Base-Backbone interact. energy: -0.372 local terms energy: -861.246380 where: bonds (distance) C4'-P energy: -162.897 bonds (distance) P-C4' energy: -172.267 flat angles C4'-P-C4' energy: -186.594 flat angles P-C4'-P energy: -130.081 tors. eta vs tors. theta energy: -209.406 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2508.725291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.725291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.848898 (E_RNA) where: Base-Base interactions energy: -1651.606 where: short stacking energy: -791.865 Base-Backbone interact. energy: -0.740 local terms energy: -857.503126 where: bonds (distance) C4'-P energy: -167.109 bonds (distance) P-C4' energy: -173.360 flat angles C4'-P-C4' energy: -183.231 flat angles P-C4'-P energy: -110.141 tors. eta vs tors. theta energy: -223.661 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2348.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.450816 (E_RNA) where: Base-Base interactions energy: -1530.978 where: short stacking energy: -742.524 Base-Backbone interact. energy: -3.444 local terms energy: -814.028429 where: bonds (distance) C4'-P energy: -158.608 bonds (distance) P-C4' energy: -163.413 flat angles C4'-P-C4' energy: -171.916 flat angles P-C4'-P energy: -117.148 tors. eta vs tors. theta energy: -202.943 Dist. restrs. and SS energy: 0.154 (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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2255.868329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.868329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.436431 (E_RNA) where: Base-Base interactions energy: -1494.731 where: short stacking energy: -729.958 Base-Backbone interact. energy: -4.176 local terms energy: -757.530065 where: bonds (distance) C4'-P energy: -140.903 bonds (distance) P-C4' energy: -156.444 flat angles C4'-P-C4' energy: -161.837 flat angles P-C4'-P energy: -96.886 tors. eta vs tors. theta energy: -201.460 Dist. restrs. and SS energy: 0.568 (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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2123.869189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.869189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.335891 (E_RNA) where: Base-Base interactions energy: -1373.979 where: short stacking energy: -657.188 Base-Backbone interact. energy: -4.097 local terms energy: -746.259529 where: bonds (distance) C4'-P energy: -151.819 bonds (distance) P-C4' energy: -153.213 flat angles C4'-P-C4' energy: -153.029 flat angles P-C4'-P energy: -110.299 tors. eta vs tors. theta energy: -177.899 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1961.307671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.307671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.882795 (E_RNA) where: Base-Base interactions energy: -1287.376 where: short stacking energy: -601.444 Base-Backbone interact. energy: -2.185 local terms energy: -672.322076 where: bonds (distance) C4'-P energy: -119.304 bonds (distance) P-C4' energy: -154.129 flat angles C4'-P-C4' energy: -165.163 flat angles P-C4'-P energy: -98.192 tors. eta vs tors. theta energy: -135.535 Dist. restrs. and SS energy: 0.575 (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: 48 Temperature: 1.200000 Total energy: -1811.644666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.644666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.154185 (E_RNA) where: Base-Base interactions energy: -1172.990 where: short stacking energy: -532.924 Base-Backbone interact. energy: -1.310 local terms energy: -637.854014 where: bonds (distance) C4'-P energy: -148.111 bonds (distance) P-C4' energy: -137.492 flat angles C4'-P-C4' energy: -135.144 flat angles P-C4'-P energy: -106.858 tors. eta vs tors. theta energy: -110.249 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1640.386559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.386559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.000960 (E_RNA) where: Base-Base interactions energy: -1068.276 where: short stacking energy: -503.430 Base-Backbone interact. energy: -0.062 local terms energy: -572.663462 where: bonds (distance) C4'-P energy: -143.542 bonds (distance) P-C4' energy: -117.121 flat angles C4'-P-C4' energy: -139.510 flat angles P-C4'-P energy: -82.927 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1511.139982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.139982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.494233 (E_RNA) where: Base-Base interactions energy: -987.020 where: short stacking energy: -482.786 Base-Backbone interact. energy: 0.093 local terms energy: -525.567914 where: bonds (distance) C4'-P energy: -100.891 bonds (distance) P-C4' energy: -139.664 flat angles C4'-P-C4' energy: -119.459 flat angles P-C4'-P energy: -80.251 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1359.343818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.343818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.681344 (E_RNA) where: Base-Base interactions energy: -843.534 where: short stacking energy: -426.872 Base-Backbone interact. energy: -2.452 local terms energy: -516.694650 where: bonds (distance) C4'-P energy: -147.419 bonds (distance) P-C4' energy: -132.666 flat angles C4'-P-C4' energy: -114.065 flat angles P-C4'-P energy: -62.220 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2605.291574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.291574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.806735 (E_RNA) where: Base-Base interactions energy: -1755.118 where: short stacking energy: -799.897 Base-Backbone interact. energy: 1.719 local terms energy: -853.408113 where: bonds (distance) C4'-P energy: -161.960 bonds (distance) P-C4' energy: -168.045 flat angles C4'-P-C4' energy: -178.981 flat angles P-C4'-P energy: -129.392 tors. eta vs tors. theta energy: -215.030 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2506.641477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.641477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.074403 (E_RNA) where: Base-Base interactions energy: -1635.289 where: short stacking energy: -791.716 Base-Backbone interact. energy: -3.044 local terms energy: -868.741396 where: bonds (distance) C4'-P energy: -167.032 bonds (distance) P-C4' energy: -175.279 flat angles C4'-P-C4' energy: -190.023 flat angles P-C4'-P energy: -120.515 tors. eta vs tors. theta energy: -215.892 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2347.119111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.119111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.322996 (E_RNA) where: Base-Base interactions energy: -1549.878 where: short stacking energy: -754.556 Base-Backbone interact. energy: -1.980 local terms energy: -796.465163 where: bonds (distance) C4'-P energy: -163.927 bonds (distance) P-C4' energy: -162.968 flat angles C4'-P-C4' energy: -171.669 flat angles P-C4'-P energy: -101.984 tors. eta vs tors. theta energy: -195.918 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2235.397707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.397707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.680459 (E_RNA) where: Base-Base interactions energy: -1464.535 where: short stacking energy: -703.024 Base-Backbone interact. energy: -2.089 local terms energy: -769.056832 where: bonds (distance) C4'-P energy: -139.639 bonds (distance) P-C4' energy: -159.201 flat angles C4'-P-C4' energy: -177.384 flat angles P-C4'-P energy: -108.846 tors. eta vs tors. theta energy: -183.987 Dist. restrs. and SS energy: 0.283 (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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2116.279730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.279730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.503000 (E_RNA) where: Base-Base interactions energy: -1361.790 where: short stacking energy: -672.156 Base-Backbone interact. energy: -1.952 local terms energy: -752.760834 where: bonds (distance) C4'-P energy: -154.577 bonds (distance) P-C4' energy: -150.918 flat angles C4'-P-C4' energy: -143.795 flat angles P-C4'-P energy: -114.314 tors. eta vs tors. theta energy: -189.157 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1927.505006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.505006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.592754 (E_RNA) where: Base-Base interactions energy: -1258.905 where: short stacking energy: -624.694 Base-Backbone interact. energy: -1.639 local terms energy: -667.048591 where: bonds (distance) C4'-P energy: -131.377 bonds (distance) P-C4' energy: -164.389 flat angles C4'-P-C4' energy: -156.469 flat angles P-C4'-P energy: -71.501 tors. eta vs tors. theta energy: -143.313 Dist. restrs. and SS energy: 0.088 (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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1835.423526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.423526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.036404 (E_RNA) where: Base-Base interactions energy: -1220.846 where: short stacking energy: -575.080 Base-Backbone interact. energy: -0.630 local terms energy: -614.559996 where: bonds (distance) C4'-P energy: -142.956 bonds (distance) P-C4' energy: -127.775 flat angles C4'-P-C4' energy: -141.316 flat angles P-C4'-P energy: -87.736 tors. eta vs tors. theta energy: -114.776 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1633.405899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.405899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.937845 (E_RNA) where: Base-Base interactions energy: -1060.376 where: short stacking energy: -490.369 Base-Backbone interact. energy: 2.179 local terms energy: -575.740737 where: bonds (distance) C4'-P energy: -147.894 bonds (distance) P-C4' energy: -114.351 flat angles C4'-P-C4' energy: -158.483 flat angles P-C4'-P energy: -61.874 tors. eta vs tors. theta energy: -93.138 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1542.167474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.167474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.335378 (E_RNA) where: Base-Base interactions energy: -959.337 where: short stacking energy: -444.097 Base-Backbone interact. energy: 3.657 local terms energy: -587.655309 where: bonds (distance) C4'-P energy: -126.554 bonds (distance) P-C4' energy: -146.556 flat angles C4'-P-C4' energy: -148.060 flat angles P-C4'-P energy: -77.074 tors. eta vs tors. theta energy: -89.411 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1269.979520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.979520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.725651 (E_RNA) where: Base-Base interactions energy: -786.274 where: short stacking energy: -368.582 Base-Backbone interact. energy: -1.002 local terms energy: -483.449650 where: bonds (distance) C4'-P energy: -125.422 bonds (distance) P-C4' energy: -137.040 flat angles C4'-P-C4' energy: -117.075 flat angles P-C4'-P energy: -79.592 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.746 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2627.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.800583 (E_RNA) where: Base-Base interactions energy: -1812.110 where: short stacking energy: -798.813 Base-Backbone interact. energy: -3.967 local terms energy: -813.723733 where: bonds (distance) C4'-P energy: -154.267 bonds (distance) P-C4' energy: -159.025 flat angles C4'-P-C4' energy: -182.646 flat angles P-C4'-P energy: -106.157 tors. eta vs tors. theta energy: -211.628 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2509.954179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.326750 (E_RNA) where: Base-Base interactions energy: -1673.698 where: short stacking energy: -787.058 Base-Backbone interact. energy: -1.489 local terms energy: -835.139324 where: bonds (distance) C4'-P energy: -160.153 bonds (distance) P-C4' energy: -161.789 flat angles C4'-P-C4' energy: -179.116 flat angles P-C4'-P energy: -114.439 tors. eta vs tors. theta energy: -219.643 Dist. restrs. and SS energy: 0.373 (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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2278.665864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.665864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.319791 (E_RNA) where: Base-Base interactions energy: -1490.898 where: short stacking energy: -716.038 Base-Backbone interact. energy: -1.001 local terms energy: -787.420800 where: bonds (distance) C4'-P energy: -155.550 bonds (distance) P-C4' energy: -166.214 flat angles C4'-P-C4' energy: -177.039 flat angles P-C4'-P energy: -106.632 tors. eta vs tors. theta energy: -181.985 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2308.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.666809 (E_RNA) where: Base-Base interactions energy: -1518.354 where: short stacking energy: -693.152 Base-Backbone interact. energy: -0.631 local terms energy: -790.682351 where: bonds (distance) C4'-P energy: -147.016 bonds (distance) P-C4' energy: -153.355 flat angles C4'-P-C4' energy: -187.751 flat angles P-C4'-P energy: -115.461 tors. eta vs tors. theta energy: -187.099 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2112.430615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.430615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.146328 (E_RNA) where: Base-Base interactions energy: -1378.159 where: short stacking energy: -645.971 Base-Backbone interact. energy: -2.441 local terms energy: -732.546265 where: bonds (distance) C4'-P energy: -144.163 bonds (distance) P-C4' energy: -160.841 flat angles C4'-P-C4' energy: -160.246 flat angles P-C4'-P energy: -105.853 tors. eta vs tors. theta energy: -161.443 Dist. restrs. and SS energy: 0.716 (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: 50 Temperature: 1.150000 Total energy: -1941.988823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.988823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.872900 (E_RNA) where: Base-Base interactions energy: -1225.063 where: short stacking energy: -604.669 Base-Backbone interact. energy: 0.915 local terms energy: -718.724619 where: bonds (distance) C4'-P energy: -148.261 bonds (distance) P-C4' energy: -151.893 flat angles C4'-P-C4' energy: -156.617 flat angles P-C4'-P energy: -102.456 tors. eta vs tors. theta energy: -159.497 Dist. restrs. and SS energy: 0.884 (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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1825.212744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.212744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.929820 (E_RNA) where: Base-Base interactions energy: -1204.682 where: short stacking energy: -558.642 Base-Backbone interact. energy: -0.906 local terms energy: -620.341717 where: bonds (distance) C4'-P energy: -128.431 bonds (distance) P-C4' energy: -150.266 flat angles C4'-P-C4' energy: -150.595 flat angles P-C4'-P energy: -88.510 tors. eta vs tors. theta energy: -102.539 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1698.273956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.273956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.952999 (E_RNA) where: Base-Base interactions energy: -1092.443 where: short stacking energy: -511.226 Base-Backbone interact. energy: -1.662 local terms energy: -605.848201 where: bonds (distance) C4'-P energy: -135.031 bonds (distance) P-C4' energy: -150.503 flat angles C4'-P-C4' energy: -121.869 flat angles P-C4'-P energy: -88.758 tors. eta vs tors. theta energy: -109.686 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1482.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.345143 (E_RNA) where: Base-Base interactions energy: -934.354 where: short stacking energy: -449.767 Base-Backbone interact. energy: -1.041 local terms energy: -547.950443 where: bonds (distance) C4'-P energy: -122.416 bonds (distance) P-C4' energy: -146.245 flat angles C4'-P-C4' energy: -135.051 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -87.106 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1270.090820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.090820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.008098 (E_RNA) where: Base-Base interactions energy: -777.193 where: short stacking energy: -374.624 Base-Backbone interact. energy: 5.006 local terms energy: -498.821161 where: bonds (distance) C4'-P energy: -120.197 bonds (distance) P-C4' energy: -134.779 flat angles C4'-P-C4' energy: -132.355 flat angles P-C4'-P energy: -79.773 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2632.560309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.560309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.880410 (E_RNA) where: Base-Base interactions energy: -1773.758 where: short stacking energy: -778.460 Base-Backbone interact. energy: -2.151 local terms energy: -857.972184 where: bonds (distance) C4'-P energy: -179.408 bonds (distance) P-C4' energy: -166.389 flat angles C4'-P-C4' energy: -179.637 flat angles P-C4'-P energy: -125.659 tors. eta vs tors. theta energy: -206.879 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2423.059672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.059672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.731314 (E_RNA) where: Base-Base interactions energy: -1592.509 where: short stacking energy: -753.264 Base-Backbone interact. energy: -3.701 local terms energy: -827.521481 where: bonds (distance) C4'-P energy: -152.032 bonds (distance) P-C4' energy: -160.936 flat angles C4'-P-C4' energy: -181.329 flat angles P-C4'-P energy: -116.500 tors. eta vs tors. theta energy: -216.725 Dist. restrs. and SS energy: 0.672 (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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2295.561357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.561357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.933942 (E_RNA) where: Base-Base interactions energy: -1506.719 where: short stacking energy: -731.736 Base-Backbone interact. energy: -3.452 local terms energy: -785.762738 where: bonds (distance) C4'-P energy: -152.142 bonds (distance) P-C4' energy: -151.565 flat angles C4'-P-C4' energy: -183.645 flat angles P-C4'-P energy: -105.091 tors. eta vs tors. theta energy: -193.319 Dist. restrs. and SS energy: 0.373 (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: 51 Temperature: 1.050000 Total energy: -2304.589903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.589903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.168912 (E_RNA) where: Base-Base interactions energy: -1503.101 where: short stacking energy: -711.910 Base-Backbone interact. energy: -0.004 local terms energy: -802.063706 where: bonds (distance) C4'-P energy: -151.263 bonds (distance) P-C4' energy: -150.871 flat angles C4'-P-C4' energy: -176.659 flat angles P-C4'-P energy: -120.273 tors. eta vs tors. theta energy: -202.997 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2104.886977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.886977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.543886 (E_RNA) where: Base-Base interactions energy: -1372.154 where: short stacking energy: -645.774 Base-Backbone interact. energy: -1.569 local terms energy: -731.821144 where: bonds (distance) C4'-P energy: -136.107 bonds (distance) P-C4' energy: -147.696 flat angles C4'-P-C4' energy: -173.941 flat angles P-C4'-P energy: -112.004 tors. eta vs tors. theta energy: -162.073 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1929.512413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.512413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.175023 (E_RNA) where: Base-Base interactions energy: -1234.909 where: short stacking energy: -607.733 Base-Backbone interact. energy: 2.210 local terms energy: -697.476159 where: bonds (distance) C4'-P energy: -143.512 bonds (distance) P-C4' energy: -148.372 flat angles C4'-P-C4' energy: -163.444 flat angles P-C4'-P energy: -84.411 tors. eta vs tors. theta energy: -157.737 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1823.242516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.242516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.656144 (E_RNA) where: Base-Base interactions energy: -1181.981 where: short stacking energy: -537.871 Base-Backbone interact. energy: -1.041 local terms energy: -640.634167 where: bonds (distance) C4'-P energy: -153.298 bonds (distance) P-C4' energy: -159.117 flat angles C4'-P-C4' energy: -148.077 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -125.019 Dist. restrs. and SS energy: 0.414 (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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1715.315318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.315318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.203252 (E_RNA) where: Base-Base interactions energy: -1101.548 where: short stacking energy: -521.059 Base-Backbone interact. energy: -3.437 local terms energy: -611.218366 where: bonds (distance) C4'-P energy: -139.668 bonds (distance) P-C4' energy: -144.588 flat angles C4'-P-C4' energy: -143.960 flat angles P-C4'-P energy: -83.314 tors. eta vs tors. theta energy: -99.689 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1450.335650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.335650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.360243 (E_RNA) where: Base-Base interactions energy: -901.362 where: short stacking energy: -449.668 Base-Backbone interact. energy: -0.510 local terms energy: -549.488340 where: bonds (distance) C4'-P energy: -111.136 bonds (distance) P-C4' energy: -114.288 flat angles C4'-P-C4' energy: -144.188 flat angles P-C4'-P energy: -93.427 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1239.315498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.315498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.698159 (E_RNA) where: Base-Base interactions energy: -762.778 where: short stacking energy: -388.203 Base-Backbone interact. energy: -4.116 local terms energy: -472.803976 where: bonds (distance) C4'-P energy: -110.829 bonds (distance) P-C4' energy: -118.418 flat angles C4'-P-C4' energy: -128.842 flat angles P-C4'-P energy: -76.066 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2669.739684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.739684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.299866 (E_RNA) where: Base-Base interactions energy: -1828.515 where: short stacking energy: -817.719 Base-Backbone interact. energy: -4.044 local terms energy: -838.741684 where: bonds (distance) C4'-P energy: -158.801 bonds (distance) P-C4' energy: -160.666 flat angles C4'-P-C4' energy: -182.663 flat angles P-C4'-P energy: -105.561 tors. eta vs tors. theta energy: -231.051 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2461.239720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.239720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.636252 (E_RNA) where: Base-Base interactions energy: -1643.165 where: short stacking energy: -754.676 Base-Backbone interact. energy: -1.427 local terms energy: -817.043592 where: bonds (distance) C4'-P energy: -157.592 bonds (distance) P-C4' energy: -160.316 flat angles C4'-P-C4' energy: -181.330 flat angles P-C4'-P energy: -119.487 tors. eta vs tors. theta energy: -198.319 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2286.151535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.151535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.586765 (E_RNA) where: Base-Base interactions energy: -1486.081 where: short stacking energy: -749.325 Base-Backbone interact. energy: -1.625 local terms energy: -798.880620 where: bonds (distance) C4'-P energy: -163.946 bonds (distance) P-C4' energy: -155.596 flat angles C4'-P-C4' energy: -183.663 flat angles P-C4'-P energy: -97.423 tors. eta vs tors. theta energy: -198.252 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2258.888796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.888796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.338382 (E_RNA) where: Base-Base interactions energy: -1454.300 where: short stacking energy: -687.663 Base-Backbone interact. energy: -2.592 local terms energy: -802.446488 where: bonds (distance) C4'-P energy: -165.163 bonds (distance) P-C4' energy: -153.593 flat angles C4'-P-C4' energy: -179.839 flat angles P-C4'-P energy: -128.833 tors. eta vs tors. theta energy: -175.018 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2090.825762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.825762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.296260 (E_RNA) where: Base-Base interactions energy: -1367.896 where: short stacking energy: -613.093 Base-Backbone interact. energy: -4.612 local terms energy: -718.789185 where: bonds (distance) C4'-P energy: -148.018 bonds (distance) P-C4' energy: -155.920 flat angles C4'-P-C4' energy: -162.592 flat angles P-C4'-P energy: -97.448 tors. eta vs tors. theta energy: -154.811 Dist. restrs. and SS energy: 0.470 (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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1896.997656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.997656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.252802 (E_RNA) where: Base-Base interactions energy: -1230.271 where: short stacking energy: -596.223 Base-Backbone interact. energy: 0.738 local terms energy: -667.720277 where: bonds (distance) C4'-P energy: -130.488 bonds (distance) P-C4' energy: -142.760 flat angles C4'-P-C4' energy: -152.503 flat angles P-C4'-P energy: -101.183 tors. eta vs tors. theta energy: -140.786 Dist. restrs. and SS energy: 0.255 (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: 52 Temperature: 1.200000 Total energy: -1818.813180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.813180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.508049 (E_RNA) where: Base-Base interactions energy: -1190.955 where: short stacking energy: -535.952 Base-Backbone interact. energy: 2.074 local terms energy: -630.627527 where: bonds (distance) C4'-P energy: -153.655 bonds (distance) P-C4' energy: -146.820 flat angles C4'-P-C4' energy: -150.843 flat angles P-C4'-P energy: -84.288 tors. eta vs tors. theta energy: -95.022 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1717.490248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.490248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.147689 (E_RNA) where: Base-Base interactions energy: -1115.725 where: short stacking energy: -503.605 Base-Backbone interact. energy: -4.020 local terms energy: -598.402750 where: bonds (distance) C4'-P energy: -116.807 bonds (distance) P-C4' energy: -136.712 flat angles C4'-P-C4' energy: -147.712 flat angles P-C4'-P energy: -88.121 tors. eta vs tors. theta energy: -109.051 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1464.610614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.610614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.126301 (E_RNA) where: Base-Base interactions energy: -892.141 where: short stacking energy: -436.485 Base-Backbone interact. energy: -0.113 local terms energy: -572.872185 where: bonds (distance) C4'-P energy: -132.621 bonds (distance) P-C4' energy: -138.574 flat angles C4'-P-C4' energy: -147.342 flat angles P-C4'-P energy: -81.647 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1189.822218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.822218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.294628 (E_RNA) where: Base-Base interactions energy: -702.512 where: short stacking energy: -348.674 Base-Backbone interact. energy: 9.514 local terms energy: -499.296592 where: bonds (distance) C4'-P energy: -138.618 bonds (distance) P-C4' energy: -124.395 flat angles C4'-P-C4' energy: -116.056 flat angles P-C4'-P energy: -78.522 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2705.664251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.664251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.240861 (E_RNA) where: Base-Base interactions energy: -1833.115 where: short stacking energy: -823.288 Base-Backbone interact. energy: 2.856 local terms energy: -876.981646 where: bonds (distance) C4'-P energy: -178.331 bonds (distance) P-C4' energy: -157.380 flat angles C4'-P-C4' energy: -186.141 flat angles P-C4'-P energy: -125.366 tors. eta vs tors. theta energy: -229.763 Dist. restrs. and SS energy: 1.577 (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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2441.093606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.093606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.320027 (E_RNA) where: Base-Base interactions energy: -1606.936 where: short stacking energy: -764.076 Base-Backbone interact. energy: -5.759 local terms energy: -828.625240 where: bonds (distance) C4'-P energy: -175.657 bonds (distance) P-C4' energy: -159.162 flat angles C4'-P-C4' energy: -178.774 flat angles P-C4'-P energy: -118.369 tors. eta vs tors. theta energy: -196.664 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2310.703641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.703641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.943511 (E_RNA) where: Base-Base interactions energy: -1517.719 where: short stacking energy: -754.551 Base-Backbone interact. energy: -1.836 local terms energy: -791.388231 where: bonds (distance) C4'-P energy: -157.470 bonds (distance) P-C4' energy: -151.791 flat angles C4'-P-C4' energy: -178.763 flat angles P-C4'-P energy: -103.355 tors. eta vs tors. theta energy: -200.009 Dist. restrs. and SS energy: 0.240 (S_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: 53 Temperature: 1.050000 Total energy: -2259.014051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.014051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.719998 (E_RNA) where: Base-Base interactions energy: -1492.964 where: short stacking energy: -712.180 Base-Backbone interact. energy: 0.212 local terms energy: -766.968310 where: bonds (distance) C4'-P energy: -118.316 bonds (distance) P-C4' energy: -157.166 flat angles C4'-P-C4' energy: -186.925 flat angles P-C4'-P energy: -123.087 tors. eta vs tors. theta energy: -181.473 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2145.166799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.166799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.625479 (E_RNA) where: Base-Base interactions energy: -1410.059 where: short stacking energy: -674.461 Base-Backbone interact. energy: -1.645 local terms energy: -733.921638 where: bonds (distance) C4'-P energy: -125.411 bonds (distance) P-C4' energy: -158.844 flat angles C4'-P-C4' energy: -166.773 flat angles P-C4'-P energy: -103.215 tors. eta vs tors. theta energy: -179.679 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1960.064405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.544836 (E_RNA) where: Base-Base interactions energy: -1244.065 where: short stacking energy: -590.354 Base-Backbone interact. energy: 0.016 local terms energy: -716.495194 where: bonds (distance) C4'-P energy: -141.171 bonds (distance) P-C4' energy: -157.757 flat angles C4'-P-C4' energy: -163.915 flat angles P-C4'-P energy: -102.311 tors. eta vs tors. theta energy: -151.342 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1885.420031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.420031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.401310 (E_RNA) where: Base-Base interactions energy: -1215.775 where: short stacking energy: -565.292 Base-Backbone interact. energy: -2.029 local terms energy: -668.597279 where: bonds (distance) C4'-P energy: -125.153 bonds (distance) P-C4' energy: -162.138 flat angles C4'-P-C4' energy: -159.768 flat angles P-C4'-P energy: -104.917 tors. eta vs tors. theta energy: -116.621 Dist. restrs. and SS energy: 0.981 (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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1696.513405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.513405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.942306 (E_RNA) where: Base-Base interactions energy: -1084.874 where: short stacking energy: -489.358 Base-Backbone interact. energy: -3.875 local terms energy: -608.193060 where: bonds (distance) C4'-P energy: -128.868 bonds (distance) P-C4' energy: -150.054 flat angles C4'-P-C4' energy: -149.942 flat angles P-C4'-P energy: -90.890 tors. eta vs tors. theta energy: -88.439 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1612.685154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.089697 (E_RNA) where: Base-Base interactions energy: -1037.881 where: short stacking energy: -499.660 Base-Backbone interact. energy: -1.936 local terms energy: -573.272653 where: bonds (distance) C4'-P energy: -106.266 bonds (distance) P-C4' energy: -142.623 flat angles C4'-P-C4' energy: -141.353 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -110.006 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1240.552932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.552932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.839823 (E_RNA) where: Base-Base interactions energy: -785.260 where: short stacking energy: -390.335 Base-Backbone interact. energy: 4.012 local terms energy: -459.591517 where: bonds (distance) C4'-P energy: -117.887 bonds (distance) P-C4' energy: -111.498 flat angles C4'-P-C4' energy: -96.256 flat angles P-C4'-P energy: -75.834 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2734.757422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.757422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.127855 (E_RNA) where: Base-Base interactions energy: -1858.162 where: short stacking energy: -800.708 Base-Backbone interact. energy: 1.435 local terms energy: -879.400912 where: bonds (distance) C4'-P energy: -171.155 bonds (distance) P-C4' energy: -175.095 flat angles C4'-P-C4' energy: -185.321 flat angles P-C4'-P energy: -125.673 tors. eta vs tors. theta energy: -222.157 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -2453.601855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.601855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.865012 (E_RNA) where: Base-Base interactions energy: -1617.199 where: short stacking energy: -755.101 Base-Backbone interact. energy: -0.005 local terms energy: -836.660379 where: bonds (distance) C4'-P energy: -172.122 bonds (distance) P-C4' energy: -163.394 flat angles C4'-P-C4' energy: -182.546 flat angles P-C4'-P energy: -117.471 tors. eta vs tors. theta energy: -201.127 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2339.911292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.911292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.393035 (E_RNA) where: Base-Base interactions energy: -1554.534 where: short stacking energy: -739.472 Base-Backbone interact. energy: -5.139 local terms energy: -780.720590 where: bonds (distance) C4'-P energy: -143.832 bonds (distance) P-C4' energy: -150.033 flat angles C4'-P-C4' energy: -180.974 flat angles P-C4'-P energy: -111.860 tors. eta vs tors. theta energy: -194.021 Dist. restrs. and SS energy: 0.482 (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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2302.084616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.084616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.511638 (E_RNA) where: Base-Base interactions energy: -1542.538 where: short stacking energy: -731.109 Base-Backbone interact. energy: -0.574 local terms energy: -759.399559 where: bonds (distance) C4'-P energy: -142.415 bonds (distance) P-C4' energy: -144.493 flat angles C4'-P-C4' energy: -157.120 flat angles P-C4'-P energy: -114.034 tors. eta vs tors. theta energy: -201.337 Dist. restrs. and SS energy: 0.427 (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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2198.203504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.203504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.786937 (E_RNA) where: Base-Base interactions energy: -1466.088 where: short stacking energy: -702.718 Base-Backbone interact. energy: 3.517 local terms energy: -736.215728 where: bonds (distance) C4'-P energy: -148.896 bonds (distance) P-C4' energy: -127.692 flat angles C4'-P-C4' energy: -169.497 flat angles P-C4'-P energy: -101.798 tors. eta vs tors. theta energy: -188.333 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1997.279809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.279809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.178041 (E_RNA) where: Base-Base interactions energy: -1266.654 where: short stacking energy: -622.027 Base-Backbone interact. energy: 1.506 local terms energy: -733.029985 where: bonds (distance) C4'-P energy: -144.008 bonds (distance) P-C4' energy: -151.397 flat angles C4'-P-C4' energy: -165.284 flat angles P-C4'-P energy: -113.889 tors. eta vs tors. theta energy: -158.452 Dist. restrs. and SS energy: 0.898 (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: 54 Temperature: 1.200000 Total energy: -1878.885537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.885537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.801392 (E_RNA) where: Base-Base interactions energy: -1241.954 where: short stacking energy: -565.685 Base-Backbone interact. energy: -3.682 local terms energy: -634.165370 where: bonds (distance) C4'-P energy: -138.900 bonds (distance) P-C4' energy: -129.940 flat angles C4'-P-C4' energy: -145.604 flat angles P-C4'-P energy: -93.784 tors. eta vs tors. theta energy: -125.936 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1696.978503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.978503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.366323 (E_RNA) where: Base-Base interactions energy: -1078.636 where: short stacking energy: -504.525 Base-Backbone interact. energy: -6.913 local terms energy: -611.817247 where: bonds (distance) C4'-P energy: -124.537 bonds (distance) P-C4' energy: -157.088 flat angles C4'-P-C4' energy: -142.664 flat angles P-C4'-P energy: -93.661 tors. eta vs tors. theta energy: -93.867 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1524.893943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.893943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.559888 (E_RNA) where: Base-Base interactions energy: -973.210 where: short stacking energy: -447.191 Base-Backbone interact. energy: -0.985 local terms energy: -551.364938 where: bonds (distance) C4'-P energy: -98.809 bonds (distance) P-C4' energy: -139.511 flat angles C4'-P-C4' energy: -143.431 flat angles P-C4'-P energy: -82.078 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1245.491464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.491464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.120828 (E_RNA) where: Base-Base interactions energy: -759.370 where: short stacking energy: -373.429 Base-Backbone interact. energy: -0.815 local terms energy: -485.935865 where: bonds (distance) C4'-P energy: -126.257 bonds (distance) P-C4' energy: -126.804 flat angles C4'-P-C4' energy: -128.626 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.629 (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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2705.120124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.120124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.157573 (E_RNA) where: Base-Base interactions energy: -1839.261 where: short stacking energy: -813.860 Base-Backbone interact. energy: 5.075 local terms energy: -872.972332 where: bonds (distance) C4'-P energy: -167.739 bonds (distance) P-C4' energy: -171.429 flat angles C4'-P-C4' energy: -197.814 flat angles P-C4'-P energy: -110.963 tors. eta vs tors. theta energy: -225.028 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2516.296858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.296858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.847239 (E_RNA) where: Base-Base interactions energy: -1665.770 where: short stacking energy: -797.107 Base-Backbone interact. energy: 2.695 local terms energy: -853.773006 where: bonds (distance) C4'-P energy: -161.557 bonds (distance) P-C4' energy: -164.644 flat angles C4'-P-C4' energy: -188.885 flat angles P-C4'-P energy: -119.006 tors. eta vs tors. theta energy: -219.681 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2360.436902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.436902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.995760 (E_RNA) where: Base-Base interactions energy: -1559.338 where: short stacking energy: -743.406 Base-Backbone interact. energy: -2.172 local terms energy: -799.485571 where: bonds (distance) C4'-P energy: -149.642 bonds (distance) P-C4' energy: -163.736 flat angles C4'-P-C4' energy: -166.933 flat angles P-C4'-P energy: -112.188 tors. eta vs tors. theta energy: -206.987 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2274.061709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.061709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.801954 (E_RNA) where: Base-Base interactions energy: -1468.940 where: short stacking energy: -681.185 Base-Backbone interact. energy: -2.092 local terms energy: -803.769755 where: bonds (distance) C4'-P energy: -152.358 bonds (distance) P-C4' energy: -160.053 flat angles C4'-P-C4' energy: -163.204 flat angles P-C4'-P energy: -127.076 tors. eta vs tors. theta energy: -201.078 Dist. restrs. and SS energy: 0.740 (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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2152.599995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.599995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.154798 (E_RNA) where: Base-Base interactions energy: -1399.734 where: short stacking energy: -687.788 Base-Backbone interact. energy: 0.148 local terms energy: -753.568836 where: bonds (distance) C4'-P energy: -145.321 bonds (distance) P-C4' energy: -163.089 flat angles C4'-P-C4' energy: -171.477 flat angles P-C4'-P energy: -101.103 tors. eta vs tors. theta energy: -172.579 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2024.687296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.687296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.278861 (E_RNA) where: Base-Base interactions energy: -1348.137 where: short stacking energy: -643.403 Base-Backbone interact. energy: 0.156 local terms energy: -677.298116 where: bonds (distance) C4'-P energy: -135.481 bonds (distance) P-C4' energy: -144.407 flat angles C4'-P-C4' energy: -162.402 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -161.214 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1952.911336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.911336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.626729 (E_RNA) where: Base-Base interactions energy: -1290.538 where: short stacking energy: -586.755 Base-Backbone interact. energy: 10.823 local terms energy: -673.911304 where: bonds (distance) C4'-P energy: -147.251 bonds (distance) P-C4' energy: -136.512 flat angles C4'-P-C4' energy: -150.773 flat angles P-C4'-P energy: -91.557 tors. eta vs tors. theta energy: -147.819 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1701.405307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.405307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.959453 (E_RNA) where: Base-Base interactions energy: -1147.308 where: short stacking energy: -531.971 Base-Backbone interact. energy: 1.941 local terms energy: -557.592445 where: bonds (distance) C4'-P energy: -131.728 bonds (distance) P-C4' energy: -111.591 flat angles C4'-P-C4' energy: -136.344 flat angles P-C4'-P energy: -70.381 tors. eta vs tors. theta energy: -107.549 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1478.154870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.154870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.588620 (E_RNA) where: Base-Base interactions energy: -928.319 where: short stacking energy: -424.305 Base-Backbone interact. energy: 3.911 local terms energy: -554.180421 where: bonds (distance) C4'-P energy: -124.645 bonds (distance) P-C4' energy: -139.689 flat angles C4'-P-C4' energy: -121.737 flat angles P-C4'-P energy: -85.137 tors. eta vs tors. theta energy: -82.972 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1187.226375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.226375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.097290 (E_RNA) where: Base-Base interactions energy: -715.807 where: short stacking energy: -359.676 Base-Backbone interact. energy: 1.559 local terms energy: -473.849241 where: bonds (distance) C4'-P energy: -122.708 bonds (distance) P-C4' energy: -143.121 flat angles C4'-P-C4' energy: -90.674 flat angles P-C4'-P energy: -73.203 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.871 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2726.879057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.879057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.220001 (E_RNA) where: Base-Base interactions energy: -1891.519 where: short stacking energy: -811.203 Base-Backbone interact. energy: -1.997 local terms energy: -834.703846 where: bonds (distance) C4'-P energy: -167.139 bonds (distance) P-C4' energy: -166.893 flat angles C4'-P-C4' energy: -193.156 flat angles P-C4'-P energy: -112.309 tors. eta vs tors. theta energy: -195.207 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2513.899611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.899611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.088108 (E_RNA) where: Base-Base interactions energy: -1656.448 where: short stacking energy: -794.183 Base-Backbone interact. energy: 0.127 local terms energy: -857.767288 where: bonds (distance) C4'-P energy: -148.579 bonds (distance) P-C4' energy: -169.917 flat angles C4'-P-C4' energy: -176.625 flat angles P-C4'-P energy: -121.183 tors. eta vs tors. theta energy: -241.464 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2367.102965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.102965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.305005 (E_RNA) where: Base-Base interactions energy: -1576.869 where: short stacking energy: -733.144 Base-Backbone interact. energy: -1.309 local terms energy: -789.126863 where: bonds (distance) C4'-P energy: -148.689 bonds (distance) P-C4' energy: -153.527 flat angles C4'-P-C4' energy: -184.229 flat angles P-C4'-P energy: -106.314 tors. eta vs tors. theta energy: -196.367 Dist. restrs. and SS energy: 0.202 (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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2229.264863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.264863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.569414 (E_RNA) where: Base-Base interactions energy: -1479.120 where: short stacking energy: -673.350 Base-Backbone interact. energy: -2.142 local terms energy: -748.308292 where: bonds (distance) C4'-P energy: -145.063 bonds (distance) P-C4' energy: -154.779 flat angles C4'-P-C4' energy: -165.179 flat angles P-C4'-P energy: -108.128 tors. eta vs tors. theta energy: -175.159 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2135.096741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.096741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.585325 (E_RNA) where: Base-Base interactions energy: -1395.721 where: short stacking energy: -647.334 Base-Backbone interact. energy: -1.588 local terms energy: -738.276126 where: bonds (distance) C4'-P energy: -151.973 bonds (distance) P-C4' energy: -154.229 flat angles C4'-P-C4' energy: -157.096 flat angles P-C4'-P energy: -102.619 tors. eta vs tors. theta energy: -172.360 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1966.414443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.414443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.099786 (E_RNA) where: Base-Base interactions energy: -1239.963 where: short stacking energy: -595.471 Base-Backbone interact. energy: -3.770 local terms energy: -723.366558 where: bonds (distance) C4'-P energy: -145.608 bonds (distance) P-C4' energy: -162.520 flat angles C4'-P-C4' energy: -155.594 flat angles P-C4'-P energy: -114.570 tors. eta vs tors. theta energy: -145.075 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1963.479884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.479884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.259431 (E_RNA) where: Base-Base interactions energy: -1306.834 where: short stacking energy: -580.232 Base-Backbone interact. energy: 2.019 local terms energy: -659.444696 where: bonds (distance) C4'-P energy: -127.341 bonds (distance) P-C4' energy: -149.441 flat angles C4'-P-C4' energy: -147.675 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -142.326 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1668.313175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.313175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.412457 (E_RNA) where: Base-Base interactions energy: -1098.092 where: short stacking energy: -505.218 Base-Backbone interact. energy: 0.012 local terms energy: -572.331970 where: bonds (distance) C4'-P energy: -119.321 bonds (distance) P-C4' energy: -134.970 flat angles C4'-P-C4' energy: -133.267 flat angles P-C4'-P energy: -90.982 tors. eta vs tors. theta energy: -93.792 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1401.238947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.238947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.689622 (E_RNA) where: Base-Base interactions energy: -853.359 where: short stacking energy: -382.878 Base-Backbone interact. energy: 0.394 local terms energy: -548.724391 where: bonds (distance) C4'-P energy: -127.812 bonds (distance) P-C4' energy: -158.283 flat angles C4'-P-C4' energy: -122.137 flat angles P-C4'-P energy: -76.357 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1294.084742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.084742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.651718 (E_RNA) where: Base-Base interactions energy: -778.534 where: short stacking energy: -372.352 Base-Backbone interact. energy: -2.554 local terms energy: -513.564469 where: bonds (distance) C4'-P energy: -119.632 bonds (distance) P-C4' energy: -143.535 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -71.791 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.567 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2732.619627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.619627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.463974 (E_RNA) where: Base-Base interactions energy: -1871.454 where: short stacking energy: -794.317 Base-Backbone interact. energy: 2.254 local terms energy: -865.264298 where: bonds (distance) C4'-P energy: -165.657 bonds (distance) P-C4' energy: -177.376 flat angles C4'-P-C4' energy: -187.386 flat angles P-C4'-P energy: -124.729 tors. eta vs tors. theta energy: -210.116 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2480.197791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.197791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.732966 (E_RNA) where: Base-Base interactions energy: -1645.335 where: short stacking energy: -791.729 Base-Backbone interact. energy: 0.319 local terms energy: -835.717607 where: bonds (distance) C4'-P energy: -163.663 bonds (distance) P-C4' energy: -168.664 flat angles C4'-P-C4' energy: -181.927 flat angles P-C4'-P energy: -108.671 tors. eta vs tors. theta energy: -212.793 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2353.127122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.127122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.424349 (E_RNA) where: Base-Base interactions energy: -1559.286 where: short stacking energy: -739.172 Base-Backbone interact. energy: -5.868 local terms energy: -788.270550 where: bonds (distance) C4'-P energy: -138.201 bonds (distance) P-C4' energy: -143.235 flat angles C4'-P-C4' energy: -172.942 flat angles P-C4'-P energy: -129.407 tors. eta vs tors. theta energy: -204.486 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2261.625041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.625041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.289099 (E_RNA) where: Base-Base interactions energy: -1480.946 where: short stacking energy: -706.749 Base-Backbone interact. energy: -0.495 local terms energy: -780.848341 where: bonds (distance) C4'-P energy: -135.189 bonds (distance) P-C4' energy: -160.879 flat angles C4'-P-C4' energy: -175.733 flat angles P-C4'-P energy: -123.838 tors. eta vs tors. theta energy: -185.208 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2174.580724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.580724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.860552 (E_RNA) where: Base-Base interactions energy: -1444.241 where: short stacking energy: -669.826 Base-Backbone interact. energy: -2.638 local terms energy: -727.981034 where: bonds (distance) C4'-P energy: -150.847 bonds (distance) P-C4' energy: -153.320 flat angles C4'-P-C4' energy: -150.325 flat angles P-C4'-P energy: -99.188 tors. eta vs tors. theta energy: -174.301 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2009.365150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.365150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.759090 (E_RNA) where: Base-Base interactions energy: -1325.722 where: short stacking energy: -600.914 Base-Backbone interact. energy: -4.666 local terms energy: -679.370322 where: bonds (distance) C4'-P energy: -131.648 bonds (distance) P-C4' energy: -154.265 flat angles C4'-P-C4' energy: -163.535 flat angles P-C4'-P energy: -107.254 tors. eta vs tors. theta energy: -122.669 Dist. restrs. and SS energy: 0.394 (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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1810.566575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.566575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.726653 (E_RNA) where: Base-Base interactions energy: -1154.635 where: short stacking energy: -538.819 Base-Backbone interact. energy: -2.811 local terms energy: -654.280567 where: bonds (distance) C4'-P energy: -132.146 bonds (distance) P-C4' energy: -153.380 flat angles C4'-P-C4' energy: -158.263 flat angles P-C4'-P energy: -98.667 tors. eta vs tors. theta energy: -111.825 Dist. restrs. and SS energy: 1.160 (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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1653.872975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.872975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.791676 (E_RNA) where: Base-Base interactions energy: -1093.983 where: short stacking energy: -523.366 Base-Backbone interact. energy: -3.708 local terms energy: -557.100931 where: bonds (distance) C4'-P energy: -121.179 bonds (distance) P-C4' energy: -137.691 flat angles C4'-P-C4' energy: -143.010 flat angles P-C4'-P energy: -66.704 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1426.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.373956 (E_RNA) where: Base-Base interactions energy: -893.019 where: short stacking energy: -433.137 Base-Backbone interact. energy: -3.353 local terms energy: -531.002216 where: bonds (distance) C4'-P energy: -137.188 bonds (distance) P-C4' energy: -119.526 flat angles C4'-P-C4' energy: -132.861 flat angles P-C4'-P energy: -75.164 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1280.167658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.167658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.877289 (E_RNA) where: Base-Base interactions energy: -780.476 where: short stacking energy: -361.936 Base-Backbone interact. energy: -1.763 local terms energy: -498.638424 where: bonds (distance) C4'-P energy: -151.993 bonds (distance) P-C4' energy: -105.216 flat angles C4'-P-C4' energy: -115.568 flat angles P-C4'-P energy: -94.581 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2717.548588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.548588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.398298 (E_RNA) where: Base-Base interactions energy: -1846.284 where: short stacking energy: -809.618 Base-Backbone interact. energy: -2.017 local terms energy: -871.096886 where: bonds (distance) C4'-P energy: -181.010 bonds (distance) P-C4' energy: -151.943 flat angles C4'-P-C4' energy: -192.103 flat angles P-C4'-P energy: -125.226 tors. eta vs tors. theta energy: -220.814 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2507.229304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.229304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.348502 (E_RNA) where: Base-Base interactions energy: -1657.376 where: short stacking energy: -764.488 Base-Backbone interact. energy: -2.930 local terms energy: -848.042568 where: bonds (distance) C4'-P energy: -175.213 bonds (distance) P-C4' energy: -166.080 flat angles C4'-P-C4' energy: -188.413 flat angles P-C4'-P energy: -120.918 tors. eta vs tors. theta energy: -197.418 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2411.778041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.778041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.413866 (E_RNA) where: Base-Base interactions energy: -1616.020 where: short stacking energy: -777.661 Base-Backbone interact. energy: -1.644 local terms energy: -794.749865 where: bonds (distance) C4'-P energy: -156.835 bonds (distance) P-C4' energy: -135.920 flat angles C4'-P-C4' energy: -177.097 flat angles P-C4'-P energy: -117.095 tors. eta vs tors. theta energy: -207.803 Dist. restrs. and SS energy: 0.636 (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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2227.408526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.408526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.173260 (E_RNA) where: Base-Base interactions energy: -1466.185 where: short stacking energy: -714.901 Base-Backbone interact. energy: -0.725 local terms energy: -761.263040 where: bonds (distance) C4'-P energy: -139.002 bonds (distance) P-C4' energy: -158.043 flat angles C4'-P-C4' energy: -171.183 flat angles P-C4'-P energy: -113.362 tors. eta vs tors. theta energy: -179.674 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2097.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.926430 (E_RNA) where: Base-Base interactions energy: -1347.303 where: short stacking energy: -690.527 Base-Backbone interact. energy: -1.712 local terms energy: -749.910912 where: bonds (distance) C4'-P energy: -141.694 bonds (distance) P-C4' energy: -154.775 flat angles C4'-P-C4' energy: -180.762 flat angles P-C4'-P energy: -95.245 tors. eta vs tors. theta energy: -177.435 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2040.126512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.126512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.156222 (E_RNA) where: Base-Base interactions energy: -1342.433 where: short stacking energy: -599.507 Base-Backbone interact. energy: -4.353 local terms energy: -694.370005 where: bonds (distance) C4'-P energy: -152.882 bonds (distance) P-C4' energy: -152.260 flat angles C4'-P-C4' energy: -156.516 flat angles P-C4'-P energy: -91.980 tors. eta vs tors. theta energy: -140.733 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1856.655621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.655621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.650876 (E_RNA) where: Base-Base interactions energy: -1171.134 where: short stacking energy: -568.151 Base-Backbone interact. energy: -2.205 local terms energy: -684.311463 where: bonds (distance) C4'-P energy: -158.926 bonds (distance) P-C4' energy: -159.666 flat angles C4'-P-C4' energy: -138.767 flat angles P-C4'-P energy: -96.655 tors. eta vs tors. theta energy: -130.298 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1694.347567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.084891 (E_RNA) where: Base-Base interactions energy: -1079.873 where: short stacking energy: -460.021 Base-Backbone interact. energy: 2.713 local terms energy: -617.925110 where: bonds (distance) C4'-P energy: -151.452 bonds (distance) P-C4' energy: -122.490 flat angles C4'-P-C4' energy: -152.998 flat angles P-C4'-P energy: -94.937 tors. eta vs tors. theta energy: -96.048 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1377.426794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.426794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.373426 (E_RNA) where: Base-Base interactions energy: -865.343 where: short stacking energy: -410.620 Base-Backbone interact. energy: 0.276 local terms energy: -513.306643 where: bonds (distance) C4'-P energy: -131.904 bonds (distance) P-C4' energy: -122.003 flat angles C4'-P-C4' energy: -133.237 flat angles P-C4'-P energy: -86.281 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1253.083522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.083522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.351723 (E_RNA) where: Base-Base interactions energy: -739.873 where: short stacking energy: -370.491 Base-Backbone interact. energy: 2.273 local terms energy: -516.752642 where: bonds (distance) C4'-P energy: -116.543 bonds (distance) P-C4' energy: -141.371 flat angles C4'-P-C4' energy: -128.614 flat angles P-C4'-P energy: -81.245 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2758.255569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.255569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.774622 (E_RNA) where: Base-Base interactions energy: -1865.381 where: short stacking energy: -818.150 Base-Backbone interact. energy: -2.000 local terms energy: -893.394204 where: bonds (distance) C4'-P energy: -165.233 bonds (distance) P-C4' energy: -178.623 flat angles C4'-P-C4' energy: -192.999 flat angles P-C4'-P energy: -135.238 tors. eta vs tors. theta energy: -221.301 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2499.410539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.410539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.763715 (E_RNA) where: Base-Base interactions energy: -1683.100 where: short stacking energy: -797.881 Base-Backbone interact. energy: -1.783 local terms energy: -814.880884 where: bonds (distance) C4'-P energy: -166.457 bonds (distance) P-C4' energy: -147.180 flat angles C4'-P-C4' energy: -192.907 flat angles P-C4'-P energy: -105.146 tors. eta vs tors. theta energy: -203.190 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2374.858620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.858620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.947708 (E_RNA) where: Base-Base interactions energy: -1582.199 where: short stacking energy: -757.669 Base-Backbone interact. energy: -3.304 local terms energy: -790.445024 where: bonds (distance) C4'-P energy: -143.518 bonds (distance) P-C4' energy: -174.351 flat angles C4'-P-C4' energy: -168.468 flat angles P-C4'-P energy: -108.303 tors. eta vs tors. theta energy: -195.805 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2265.934272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.934272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.701880 (E_RNA) where: Base-Base interactions energy: -1511.962 where: short stacking energy: -708.160 Base-Backbone interact. energy: 1.054 local terms energy: -755.793406 where: bonds (distance) C4'-P energy: -133.981 bonds (distance) P-C4' energy: -159.195 flat angles C4'-P-C4' energy: -179.307 flat angles P-C4'-P energy: -99.550 tors. eta vs tors. theta energy: -183.761 Dist. restrs. and SS energy: 0.768 (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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2119.601432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.601432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.239823 (E_RNA) where: Base-Base interactions energy: -1382.824 where: short stacking energy: -649.675 Base-Backbone interact. energy: -2.449 local terms energy: -734.967363 where: bonds (distance) C4'-P energy: -151.936 bonds (distance) P-C4' energy: -150.814 flat angles C4'-P-C4' energy: -164.211 flat angles P-C4'-P energy: -92.246 tors. eta vs tors. theta energy: -175.760 Dist. restrs. and SS energy: 0.638 (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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2084.270238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.270238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.349100 (E_RNA) where: Base-Base interactions energy: -1375.650 where: short stacking energy: -642.490 Base-Backbone interact. energy: 2.196 local terms energy: -711.894736 where: bonds (distance) C4'-P energy: -142.518 bonds (distance) P-C4' energy: -162.206 flat angles C4'-P-C4' energy: -166.558 flat angles P-C4'-P energy: -89.407 tors. eta vs tors. theta energy: -151.206 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1816.805423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.805423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.522545 (E_RNA) where: Base-Base interactions energy: -1136.386 where: short stacking energy: -549.063 Base-Backbone interact. energy: -0.031 local terms energy: -681.105476 where: bonds (distance) C4'-P energy: -156.906 bonds (distance) P-C4' energy: -142.149 flat angles C4'-P-C4' energy: -151.775 flat angles P-C4'-P energy: -105.373 tors. eta vs tors. theta energy: -124.903 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1734.335450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.335450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.873465 (E_RNA) where: Base-Base interactions energy: -1111.428 where: short stacking energy: -512.327 Base-Backbone interact. energy: 4.253 local terms energy: -628.698680 where: bonds (distance) C4'-P energy: -151.992 bonds (distance) P-C4' energy: -140.765 flat angles C4'-P-C4' energy: -136.122 flat angles P-C4'-P energy: -102.859 tors. eta vs tors. theta energy: -96.962 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1350.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.098063 (E_RNA) where: Base-Base interactions energy: -816.496 where: short stacking energy: -358.887 Base-Backbone interact. energy: 1.242 local terms energy: -535.844460 where: bonds (distance) C4'-P energy: -148.140 bonds (distance) P-C4' energy: -149.031 flat angles C4'-P-C4' energy: -124.346 flat angles P-C4'-P energy: -79.188 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1239.620260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.620260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.662206 (E_RNA) where: Base-Base interactions energy: -740.252 where: short stacking energy: -367.841 Base-Backbone interact. energy: -0.813 local terms energy: -499.596414 where: bonds (distance) C4'-P energy: -124.194 bonds (distance) P-C4' energy: -129.145 flat angles C4'-P-C4' energy: -120.897 flat angles P-C4'-P energy: -74.799 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2730.065414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.065414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.629029 (E_RNA) where: Base-Base interactions energy: -1859.577 where: short stacking energy: -848.871 Base-Backbone interact. energy: -5.879 local terms energy: -866.173946 where: bonds (distance) C4'-P energy: -168.341 bonds (distance) P-C4' energy: -168.680 flat angles C4'-P-C4' energy: -195.059 flat angles P-C4'-P energy: -112.442 tors. eta vs tors. theta energy: -221.653 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2457.553071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.553071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.805202 (E_RNA) where: Base-Base interactions energy: -1655.978 where: short stacking energy: -771.568 Base-Backbone interact. energy: -0.062 local terms energy: -801.765103 where: bonds (distance) C4'-P energy: -163.375 bonds (distance) P-C4' energy: -145.312 flat angles C4'-P-C4' energy: -183.861 flat angles P-C4'-P energy: -100.599 tors. eta vs tors. theta energy: -208.618 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2420.647606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.647606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.129475 (E_RNA) where: Base-Base interactions energy: -1617.085 where: short stacking energy: -740.044 Base-Backbone interact. energy: -5.208 local terms energy: -798.836837 where: bonds (distance) C4'-P energy: -154.827 bonds (distance) P-C4' energy: -154.980 flat angles C4'-P-C4' energy: -171.819 flat angles P-C4'-P energy: -120.242 tors. eta vs tors. theta energy: -196.969 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2233.836363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.836363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.282985 (E_RNA) where: Base-Base interactions energy: -1493.293 where: short stacking energy: -715.542 Base-Backbone interact. energy: -0.674 local terms energy: -740.316230 where: bonds (distance) C4'-P energy: -128.618 bonds (distance) P-C4' energy: -163.702 flat angles C4'-P-C4' energy: -161.485 flat angles P-C4'-P energy: -105.490 tors. eta vs tors. theta energy: -181.022 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2110.465358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.465358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.850940 (E_RNA) where: Base-Base interactions energy: -1391.380 where: short stacking energy: -641.510 Base-Backbone interact. energy: -0.963 local terms energy: -718.508060 where: bonds (distance) C4'-P energy: -148.999 bonds (distance) P-C4' energy: -149.417 flat angles C4'-P-C4' energy: -153.874 flat angles P-C4'-P energy: -101.866 tors. eta vs tors. theta energy: -164.352 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2101.954700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.954700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.870069 (E_RNA) where: Base-Base interactions energy: -1384.621 where: short stacking energy: -650.463 Base-Backbone interact. energy: -4.354 local terms energy: -713.895321 where: bonds (distance) C4'-P energy: -134.087 bonds (distance) P-C4' energy: -171.094 flat angles C4'-P-C4' energy: -161.723 flat angles P-C4'-P energy: -97.806 tors. eta vs tors. theta energy: -149.185 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1815.896260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.896260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.657445 (E_RNA) where: Base-Base interactions energy: -1214.134 where: short stacking energy: -571.995 Base-Backbone interact. energy: 0.740 local terms energy: -603.263682 where: bonds (distance) C4'-P energy: -132.162 bonds (distance) P-C4' energy: -133.680 flat angles C4'-P-C4' energy: -144.181 flat angles P-C4'-P energy: -77.869 tors. eta vs tors. theta energy: -115.371 Dist. restrs. and SS energy: 0.761 (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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1716.071938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.071938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.483004 (E_RNA) where: Base-Base interactions energy: -1088.008 where: short stacking energy: -533.873 Base-Backbone interact. energy: -1.843 local terms energy: -626.632003 where: bonds (distance) C4'-P energy: -156.775 bonds (distance) P-C4' energy: -129.453 flat angles C4'-P-C4' energy: -149.659 flat angles P-C4'-P energy: -72.757 tors. eta vs tors. theta energy: -117.987 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1377.428182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.428182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.872850 (E_RNA) where: Base-Base interactions energy: -875.493 where: short stacking energy: -435.275 Base-Backbone interact. energy: -0.535 local terms energy: -501.844146 where: bonds (distance) C4'-P energy: -105.947 bonds (distance) P-C4' energy: -120.148 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -82.834 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1229.161093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.161093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.267702 (E_RNA) where: Base-Base interactions energy: -744.323 where: short stacking energy: -371.804 Base-Backbone interact. energy: 0.410 local terms energy: -486.354523 where: bonds (distance) C4'-P energy: -101.508 bonds (distance) P-C4' energy: -127.521 flat angles C4'-P-C4' energy: -130.891 flat angles P-C4'-P energy: -83.870 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2728.814861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.814861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.609986 (E_RNA) where: Base-Base interactions energy: -1884.715 where: short stacking energy: -807.623 Base-Backbone interact. energy: -6.284 local terms energy: -838.610299 where: bonds (distance) C4'-P energy: -148.621 bonds (distance) P-C4' energy: -174.818 flat angles C4'-P-C4' energy: -183.575 flat angles P-C4'-P energy: -114.856 tors. eta vs tors. theta energy: -216.739 Dist. restrs. and SS energy: 0.795 (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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2502.320255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.320255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.723355 (E_RNA) where: Base-Base interactions energy: -1678.228 where: short stacking energy: -769.544 Base-Backbone interact. energy: -0.013 local terms energy: -824.482802 where: bonds (distance) C4'-P energy: -161.717 bonds (distance) P-C4' energy: -154.105 flat angles C4'-P-C4' energy: -175.793 flat angles P-C4'-P energy: -131.521 tors. eta vs tors. theta energy: -201.347 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2384.548730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.548730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.700003 (E_RNA) where: Base-Base interactions energy: -1598.071 where: short stacking energy: -758.878 Base-Backbone interact. energy: 2.115 local terms energy: -788.744222 where: bonds (distance) C4'-P energy: -136.599 bonds (distance) P-C4' energy: -148.439 flat angles C4'-P-C4' energy: -176.660 flat angles P-C4'-P energy: -122.765 tors. eta vs tors. theta energy: -204.280 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2292.451090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.451090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.200999 (E_RNA) where: Base-Base interactions energy: -1530.149 where: short stacking energy: -721.100 Base-Backbone interact. energy: -3.130 local terms energy: -759.921540 where: bonds (distance) C4'-P energy: -151.806 bonds (distance) P-C4' energy: -147.979 flat angles C4'-P-C4' energy: -164.464 flat angles P-C4'-P energy: -104.389 tors. eta vs tors. theta energy: -191.283 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2150.279066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.279066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.939794 (E_RNA) where: Base-Base interactions energy: -1389.971 where: short stacking energy: -632.367 Base-Backbone interact. energy: -2.113 local terms energy: -758.855472 where: bonds (distance) C4'-P energy: -136.656 bonds (distance) P-C4' energy: -153.067 flat angles C4'-P-C4' energy: -182.207 flat angles P-C4'-P energy: -109.759 tors. eta vs tors. theta energy: -177.167 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2045.795227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.795227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.249914 (E_RNA) where: Base-Base interactions energy: -1335.425 where: short stacking energy: -657.694 Base-Backbone interact. energy: 0.408 local terms energy: -711.233335 where: bonds (distance) C4'-P energy: -154.222 bonds (distance) P-C4' energy: -146.786 flat angles C4'-P-C4' energy: -157.554 flat angles P-C4'-P energy: -97.261 tors. eta vs tors. theta energy: -155.410 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1863.176676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.176676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.957616 (E_RNA) where: Base-Base interactions energy: -1218.855 where: short stacking energy: -591.789 Base-Backbone interact. energy: 0.099 local terms energy: -645.201311 where: bonds (distance) C4'-P energy: -135.508 bonds (distance) P-C4' energy: -132.032 flat angles C4'-P-C4' energy: -151.594 flat angles P-C4'-P energy: -91.391 tors. eta vs tors. theta energy: -134.677 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1733.259848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.259848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.403574 (E_RNA) where: Base-Base interactions energy: -1124.119 where: short stacking energy: -520.743 Base-Backbone interact. energy: -2.024 local terms energy: -607.260727 where: bonds (distance) C4'-P energy: -134.181 bonds (distance) P-C4' energy: -135.222 flat angles C4'-P-C4' energy: -141.742 flat angles P-C4'-P energy: -88.742 tors. eta vs tors. theta energy: -107.373 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1313.373481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.373481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.034932 (E_RNA) where: Base-Base interactions energy: -752.552 where: short stacking energy: -374.037 Base-Backbone interact. energy: 8.557 local terms energy: -570.040070 where: bonds (distance) C4'-P energy: -131.858 bonds (distance) P-C4' energy: -151.072 flat angles C4'-P-C4' energy: -153.849 flat angles P-C4'-P energy: -89.635 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1164.855070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.855070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.243724 (E_RNA) where: Base-Base interactions energy: -689.442 where: short stacking energy: -353.317 Base-Backbone interact. energy: 0.644 local terms energy: -477.446184 where: bonds (distance) C4'-P energy: -121.285 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -150.310 flat angles P-C4'-P energy: -62.905 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2734.145243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.145243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.756719 (E_RNA) where: Base-Base interactions energy: -1851.936 where: short stacking energy: -793.061 Base-Backbone interact. energy: -6.766 local terms energy: -876.055022 where: bonds (distance) C4'-P energy: -169.768 bonds (distance) P-C4' energy: -179.248 flat angles C4'-P-C4' energy: -187.984 flat angles P-C4'-P energy: -122.022 tors. eta vs tors. theta energy: -217.033 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2533.591559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.591559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.929820 (E_RNA) where: Base-Base interactions energy: -1681.884 where: short stacking energy: -755.705 Base-Backbone interact. energy: -3.882 local terms energy: -848.163817 where: bonds (distance) C4'-P energy: -163.570 bonds (distance) P-C4' energy: -168.606 flat angles C4'-P-C4' energy: -189.657 flat angles P-C4'-P energy: -118.210 tors. eta vs tors. theta energy: -208.121 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2348.917954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.917954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.580124 (E_RNA) where: Base-Base interactions energy: -1525.675 where: short stacking energy: -726.832 Base-Backbone interact. energy: -1.163 local terms energy: -822.742084 where: bonds (distance) C4'-P energy: -168.781 bonds (distance) P-C4' energy: -164.881 flat angles C4'-P-C4' energy: -176.614 flat angles P-C4'-P energy: -118.241 tors. eta vs tors. theta energy: -194.225 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2259.378032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.378032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.817295 (E_RNA) where: Base-Base interactions energy: -1500.639 where: short stacking energy: -702.128 Base-Backbone interact. energy: -1.414 local terms energy: -757.765090 where: bonds (distance) C4'-P energy: -146.606 bonds (distance) P-C4' energy: -155.597 flat angles C4'-P-C4' energy: -174.672 flat angles P-C4'-P energy: -90.830 tors. eta vs tors. theta energy: -190.060 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2119.041104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.041104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.385957 (E_RNA) where: Base-Base interactions energy: -1390.249 where: short stacking energy: -686.225 Base-Backbone interact. energy: 2.579 local terms energy: -731.716325 where: bonds (distance) C4'-P energy: -154.013 bonds (distance) P-C4' energy: -139.670 flat angles C4'-P-C4' energy: -164.364 flat angles P-C4'-P energy: -106.520 tors. eta vs tors. theta energy: -167.149 Dist. restrs. and SS energy: 0.345 (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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2052.606519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.606519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.055982 (E_RNA) where: Base-Base interactions energy: -1360.917 where: short stacking energy: -628.320 Base-Backbone interact. energy: -0.449 local terms energy: -691.689968 where: bonds (distance) C4'-P energy: -137.592 bonds (distance) P-C4' energy: -154.974 flat angles C4'-P-C4' energy: -158.425 flat angles P-C4'-P energy: -93.666 tors. eta vs tors. theta energy: -147.034 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1859.429160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.429160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.526016 (E_RNA) where: Base-Base interactions energy: -1216.915 where: short stacking energy: -573.975 Base-Backbone interact. energy: 1.498 local terms energy: -645.108949 where: bonds (distance) C4'-P energy: -129.142 bonds (distance) P-C4' energy: -138.836 flat angles C4'-P-C4' energy: -133.627 flat angles P-C4'-P energy: -104.037 tors. eta vs tors. theta energy: -139.466 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1737.055817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.055817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.743237 (E_RNA) where: Base-Base interactions energy: -1121.309 where: short stacking energy: -525.552 Base-Backbone interact. energy: -1.275 local terms energy: -615.159154 where: bonds (distance) C4'-P energy: -129.076 bonds (distance) P-C4' energy: -130.614 flat angles C4'-P-C4' energy: -144.926 flat angles P-C4'-P energy: -101.550 tors. eta vs tors. theta energy: -108.992 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1285.446473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.446473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.267158 (E_RNA) where: Base-Base interactions energy: -772.280 where: short stacking energy: -387.566 Base-Backbone interact. energy: 1.223 local terms energy: -515.210088 where: bonds (distance) C4'-P energy: -146.073 bonds (distance) P-C4' energy: -138.826 flat angles C4'-P-C4' energy: -126.247 flat angles P-C4'-P energy: -59.339 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1206.830032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.830032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.336888 (E_RNA) where: Base-Base interactions energy: -707.158 where: short stacking energy: -351.083 Base-Backbone interact. energy: -4.818 local terms energy: -495.360996 where: bonds (distance) C4'-P energy: -125.977 bonds (distance) P-C4' energy: -144.243 flat angles C4'-P-C4' energy: -120.736 flat angles P-C4'-P energy: -58.177 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.507 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2721.880718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.880718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.426824 (E_RNA) where: Base-Base interactions energy: -1839.450 where: short stacking energy: -818.995 Base-Backbone interact. energy: -3.854 local terms energy: -879.122889 where: bonds (distance) C4'-P energy: -168.229 bonds (distance) P-C4' energy: -175.560 flat angles C4'-P-C4' energy: -188.957 flat angles P-C4'-P energy: -133.302 tors. eta vs tors. theta energy: -213.074 Dist. restrs. and SS energy: 0.546 (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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2570.029615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.029615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.507971 (E_RNA) where: Base-Base interactions energy: -1716.280 where: short stacking energy: -811.378 Base-Backbone interact. energy: 1.231 local terms energy: -855.459117 where: bonds (distance) C4'-P energy: -160.731 bonds (distance) P-C4' energy: -166.765 flat angles C4'-P-C4' energy: -182.017 flat angles P-C4'-P energy: -124.795 tors. eta vs tors. theta energy: -221.151 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2354.905898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.905898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.539488 (E_RNA) where: Base-Base interactions energy: -1563.122 where: short stacking energy: -744.662 Base-Backbone interact. energy: 2.995 local terms energy: -795.412944 where: bonds (distance) C4'-P energy: -142.900 bonds (distance) P-C4' energy: -171.786 flat angles C4'-P-C4' energy: -182.587 flat angles P-C4'-P energy: -108.031 tors. eta vs tors. theta energy: -190.109 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2297.984893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.984893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.599310 (E_RNA) where: Base-Base interactions energy: -1530.601 where: short stacking energy: -709.090 Base-Backbone interact. energy: -0.297 local terms energy: -767.701943 where: bonds (distance) C4'-P energy: -149.082 bonds (distance) P-C4' energy: -169.115 flat angles C4'-P-C4' energy: -160.370 flat angles P-C4'-P energy: -113.350 tors. eta vs tors. theta energy: -175.785 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2132.929317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.929317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.489416 (E_RNA) where: Base-Base interactions energy: -1400.832 where: short stacking energy: -675.716 Base-Backbone interact. energy: -1.724 local terms energy: -730.933425 where: bonds (distance) C4'-P energy: -148.168 bonds (distance) P-C4' energy: -142.768 flat angles C4'-P-C4' energy: -169.238 flat angles P-C4'-P energy: -98.504 tors. eta vs tors. theta energy: -172.255 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2079.626173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.626173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.073606 (E_RNA) where: Base-Base interactions energy: -1364.571 where: short stacking energy: -593.290 Base-Backbone interact. energy: -1.372 local terms energy: -714.129886 where: bonds (distance) C4'-P energy: -142.851 bonds (distance) P-C4' energy: -173.499 flat angles C4'-P-C4' energy: -148.976 flat angles P-C4'-P energy: -115.339 tors. eta vs tors. theta energy: -133.465 Dist. restrs. and SS energy: 0.447 (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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1830.898063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.898063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.691686 (E_RNA) where: Base-Base interactions energy: -1197.419 where: short stacking energy: -575.687 Base-Backbone interact. energy: -1.956 local terms energy: -633.317392 where: bonds (distance) C4'-P energy: -133.829 bonds (distance) P-C4' energy: -141.810 flat angles C4'-P-C4' energy: -141.122 flat angles P-C4'-P energy: -98.064 tors. eta vs tors. theta energy: -118.492 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1651.467768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.467768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.999553 (E_RNA) where: Base-Base interactions energy: -1045.520 where: short stacking energy: -469.787 Base-Backbone interact. energy: -2.680 local terms energy: -603.799961 where: bonds (distance) C4'-P energy: -125.386 bonds (distance) P-C4' energy: -158.251 flat angles C4'-P-C4' energy: -139.505 flat angles P-C4'-P energy: -92.976 tors. eta vs tors. theta energy: -87.683 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1349.994580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.994580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.444488 (E_RNA) where: Base-Base interactions energy: -820.985 where: short stacking energy: -404.411 Base-Backbone interact. energy: -0.932 local terms energy: -528.527720 where: bonds (distance) C4'-P energy: -152.652 bonds (distance) P-C4' energy: -140.106 flat angles C4'-P-C4' energy: -120.838 flat angles P-C4'-P energy: -62.088 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1195.667987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.667987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.209677 (E_RNA) where: Base-Base interactions energy: -727.847 where: short stacking energy: -345.476 Base-Backbone interact. energy: 2.995 local terms energy: -471.357709 where: bonds (distance) C4'-P energy: -138.334 bonds (distance) P-C4' energy: -131.060 flat angles C4'-P-C4' energy: -121.822 flat angles P-C4'-P energy: -59.424 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.542 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2730.041323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.041323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.135569 (E_RNA) where: Base-Base interactions energy: -1890.794 where: short stacking energy: -803.273 Base-Backbone interact. energy: -7.953 local terms energy: -832.387859 where: bonds (distance) C4'-P energy: -160.458 bonds (distance) P-C4' energy: -171.530 flat angles C4'-P-C4' energy: -180.027 flat angles P-C4'-P energy: -116.872 tors. eta vs tors. theta energy: -203.501 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2528.161081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.161081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.762819 (E_RNA) where: Base-Base interactions energy: -1688.289 where: short stacking energy: -799.535 Base-Backbone interact. energy: -2.363 local terms energy: -839.111411 where: bonds (distance) C4'-P energy: -164.537 bonds (distance) P-C4' energy: -154.723 flat angles C4'-P-C4' energy: -185.559 flat angles P-C4'-P energy: -120.561 tors. eta vs tors. theta energy: -213.732 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2438.268930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.268930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.374557 (E_RNA) where: Base-Base interactions energy: -1602.246 where: short stacking energy: -766.639 Base-Backbone interact. energy: -1.234 local terms energy: -834.894699 where: bonds (distance) C4'-P energy: -155.948 bonds (distance) P-C4' energy: -168.674 flat angles C4'-P-C4' energy: -185.867 flat angles P-C4'-P energy: -105.105 tors. eta vs tors. theta energy: -219.301 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2306.207042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.207042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.055536 (E_RNA) where: Base-Base interactions energy: -1522.816 where: short stacking energy: -689.859 Base-Backbone interact. energy: -0.371 local terms energy: -783.868765 where: bonds (distance) C4'-P energy: -173.944 bonds (distance) P-C4' energy: -171.543 flat angles C4'-P-C4' energy: -175.284 flat angles P-C4'-P energy: -100.731 tors. eta vs tors. theta energy: -162.366 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2244.199224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.199224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.791805 (E_RNA) where: Base-Base interactions energy: -1506.606 where: short stacking energy: -684.396 Base-Backbone interact. energy: -3.628 local terms energy: -734.558223 where: bonds (distance) C4'-P energy: -128.843 bonds (distance) P-C4' energy: -147.337 flat angles C4'-P-C4' energy: -180.487 flat angles P-C4'-P energy: -107.689 tors. eta vs tors. theta energy: -170.203 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2054.702105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.702105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.241961 (E_RNA) where: Base-Base interactions energy: -1346.766 where: short stacking energy: -638.827 Base-Backbone interact. energy: -0.958 local terms energy: -707.518768 where: bonds (distance) C4'-P energy: -132.265 bonds (distance) P-C4' energy: -144.124 flat angles C4'-P-C4' energy: -176.848 flat angles P-C4'-P energy: -104.595 tors. eta vs tors. theta energy: -149.686 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1979.209039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.209039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.841953 (E_RNA) where: Base-Base interactions energy: -1323.867 where: short stacking energy: -599.622 Base-Backbone interact. energy: 2.015 local terms energy: -657.989963 where: bonds (distance) C4'-P energy: -132.996 bonds (distance) P-C4' energy: -124.816 flat angles C4'-P-C4' energy: -152.893 flat angles P-C4'-P energy: -99.860 tors. eta vs tors. theta energy: -147.426 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1616.527944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.527944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.706890 (E_RNA) where: Base-Base interactions energy: -1046.337 where: short stacking energy: -495.918 Base-Backbone interact. energy: -0.227 local terms energy: -570.142507 where: bonds (distance) C4'-P energy: -124.353 bonds (distance) P-C4' energy: -127.112 flat angles C4'-P-C4' energy: -143.888 flat angles P-C4'-P energy: -80.518 tors. eta vs tors. theta energy: -94.271 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1334.900771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.900771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.279545 (E_RNA) where: Base-Base interactions energy: -812.804 where: short stacking energy: -365.168 Base-Backbone interact. energy: 1.787 local terms energy: -524.262944 where: bonds (distance) C4'-P energy: -147.761 bonds (distance) P-C4' energy: -139.058 flat angles C4'-P-C4' energy: -146.213 flat angles P-C4'-P energy: -61.213 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1172.022479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.022479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.511023 (E_RNA) where: Base-Base interactions energy: -673.626 where: short stacking energy: -338.453 Base-Backbone interact. energy: 1.982 local terms energy: -501.867296 where: bonds (distance) C4'-P energy: -117.036 bonds (distance) P-C4' energy: -159.162 flat angles C4'-P-C4' energy: -112.236 flat angles P-C4'-P energy: -74.591 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2735.218684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.218684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.891592 (E_RNA) where: Base-Base interactions energy: -1908.824 where: short stacking energy: -806.415 Base-Backbone interact. energy: -4.893 local terms energy: -822.174256 where: bonds (distance) C4'-P energy: -161.332 bonds (distance) P-C4' energy: -171.962 flat angles C4'-P-C4' energy: -172.774 flat angles P-C4'-P energy: -127.175 tors. eta vs tors. theta energy: -188.931 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2533.288630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.288630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.782627 (E_RNA) where: Base-Base interactions energy: -1693.824 where: short stacking energy: -815.933 Base-Backbone interact. energy: 0.745 local terms energy: -840.703890 where: bonds (distance) C4'-P energy: -154.041 bonds (distance) P-C4' energy: -161.704 flat angles C4'-P-C4' energy: -184.400 flat angles P-C4'-P energy: -118.451 tors. eta vs tors. theta energy: -222.109 Dist. restrs. and SS energy: 0.494 (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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2430.559836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.559836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.987915 (E_RNA) where: Base-Base interactions energy: -1609.460 where: short stacking energy: -753.740 Base-Backbone interact. energy: -0.693 local terms energy: -820.835489 where: bonds (distance) C4'-P energy: -149.055 bonds (distance) P-C4' energy: -157.294 flat angles C4'-P-C4' energy: -185.390 flat angles P-C4'-P energy: -121.355 tors. eta vs tors. theta energy: -207.741 Dist. restrs. and SS energy: 0.428 (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: 65 Temperature: 1.050000 Total energy: -2330.212097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.212097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.954198 (E_RNA) where: Base-Base interactions energy: -1596.976 where: short stacking energy: -698.065 Base-Backbone interact. energy: -1.034 local terms energy: -732.944351 where: bonds (distance) C4'-P energy: -144.869 bonds (distance) P-C4' energy: -139.120 flat angles C4'-P-C4' energy: -171.933 flat angles P-C4'-P energy: -108.896 tors. eta vs tors. theta energy: -168.126 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2167.599434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.599434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.902742 (E_RNA) where: Base-Base interactions energy: -1443.803 where: short stacking energy: -671.959 Base-Backbone interact. energy: -2.818 local terms energy: -721.282455 where: bonds (distance) C4'-P energy: -140.546 bonds (distance) P-C4' energy: -142.892 flat angles C4'-P-C4' energy: -162.454 flat angles P-C4'-P energy: -116.014 tors. eta vs tors. theta energy: -159.376 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2027.294700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.294700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.244070 (E_RNA) where: Base-Base interactions energy: -1311.601 where: short stacking energy: -630.815 Base-Backbone interact. energy: -0.489 local terms energy: -716.154206 where: bonds (distance) C4'-P energy: -133.873 bonds (distance) P-C4' energy: -151.939 flat angles C4'-P-C4' energy: -159.098 flat angles P-C4'-P energy: -108.364 tors. eta vs tors. theta energy: -162.880 Dist. restrs. and SS energy: 0.949 (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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1913.628241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.628241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.111423 (E_RNA) where: Base-Base interactions energy: -1265.068 where: short stacking energy: -588.722 Base-Backbone interact. energy: -1.174 local terms energy: -647.869351 where: bonds (distance) C4'-P energy: -152.675 bonds (distance) P-C4' energy: -142.864 flat angles C4'-P-C4' energy: -152.740 flat angles P-C4'-P energy: -73.460 tors. eta vs tors. theta energy: -126.131 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1688.768990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.768990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.055512 (E_RNA) where: Base-Base interactions energy: -1080.551 where: short stacking energy: -502.926 Base-Backbone interact. energy: -3.354 local terms energy: -605.150980 where: bonds (distance) C4'-P energy: -133.508 bonds (distance) P-C4' energy: -141.967 flat angles C4'-P-C4' energy: -142.946 flat angles P-C4'-P energy: -79.543 tors. eta vs tors. theta energy: -107.187 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1350.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.430973 (E_RNA) where: Base-Base interactions energy: -834.876 where: short stacking energy: -420.605 Base-Backbone interact. energy: 1.935 local terms energy: -518.489596 where: bonds (distance) C4'-P energy: -121.456 bonds (distance) P-C4' energy: -126.552 flat angles C4'-P-C4' energy: -123.021 flat angles P-C4'-P energy: -84.129 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1189.023763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.023763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.909651 (E_RNA) where: Base-Base interactions energy: -675.364 where: short stacking energy: -338.170 Base-Backbone interact. energy: -0.603 local terms energy: -513.943277 where: bonds (distance) C4'-P energy: -125.974 bonds (distance) P-C4' energy: -144.588 flat angles C4'-P-C4' energy: -135.953 flat angles P-C4'-P energy: -84.384 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.886 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2737.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.263786 (E_RNA) where: Base-Base interactions energy: -1871.663 where: short stacking energy: -834.428 Base-Backbone interact. energy: -7.155 local terms energy: -859.445397 where: bonds (distance) C4'-P energy: -154.982 bonds (distance) P-C4' energy: -152.626 flat angles C4'-P-C4' energy: -198.314 flat angles P-C4'-P energy: -134.496 tors. eta vs tors. theta energy: -219.027 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2545.952610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.952610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.454800 (E_RNA) where: Base-Base interactions energy: -1715.897 where: short stacking energy: -823.971 Base-Backbone interact. energy: -2.267 local terms energy: -828.291078 where: bonds (distance) C4'-P energy: -157.543 bonds (distance) P-C4' energy: -150.975 flat angles C4'-P-C4' energy: -182.049 flat angles P-C4'-P energy: -119.745 tors. eta vs tors. theta energy: -217.978 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2447.160784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.160784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.387643 (E_RNA) where: Base-Base interactions energy: -1594.324 where: short stacking energy: -753.583 Base-Backbone interact. energy: -1.797 local terms energy: -851.266700 where: bonds (distance) C4'-P energy: -164.014 bonds (distance) P-C4' energy: -165.173 flat angles C4'-P-C4' energy: -195.401 flat angles P-C4'-P energy: -122.516 tors. eta vs tors. theta energy: -204.162 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2442.669876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.669876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.533863 (E_RNA) where: Base-Base interactions energy: -1631.925 where: short stacking energy: -742.559 Base-Backbone interact. energy: -3.732 local terms energy: -807.876923 where: bonds (distance) C4'-P energy: -145.828 bonds (distance) P-C4' energy: -157.505 flat angles C4'-P-C4' energy: -187.359 flat angles P-C4'-P energy: -118.358 tors. eta vs tors. theta energy: -198.827 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2213.906556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.906556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.357851 (E_RNA) where: Base-Base interactions energy: -1457.589 where: short stacking energy: -679.037 Base-Backbone interact. energy: -2.146 local terms energy: -754.622529 where: bonds (distance) C4'-P energy: -158.027 bonds (distance) P-C4' energy: -152.292 flat angles C4'-P-C4' energy: -180.796 flat angles P-C4'-P energy: -92.859 tors. eta vs tors. theta energy: -170.649 Dist. restrs. and SS energy: 0.451 (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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2040.716006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.716006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.209111 (E_RNA) where: Base-Base interactions energy: -1331.605 where: short stacking energy: -607.690 Base-Backbone interact. energy: -3.392 local terms energy: -706.211993 where: bonds (distance) C4'-P energy: -144.932 bonds (distance) P-C4' energy: -157.434 flat angles C4'-P-C4' energy: -160.276 flat angles P-C4'-P energy: -81.852 tors. eta vs tors. theta energy: -161.717 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1941.151768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.151768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.508294 (E_RNA) where: Base-Base interactions energy: -1282.023 where: short stacking energy: -563.951 Base-Backbone interact. energy: -1.943 local terms energy: -657.542294 where: bonds (distance) C4'-P energy: -132.227 bonds (distance) P-C4' energy: -147.190 flat angles C4'-P-C4' energy: -161.103 flat angles P-C4'-P energy: -81.446 tors. eta vs tors. theta energy: -135.577 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1705.842216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.842216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.953356 (E_RNA) where: Base-Base interactions energy: -1108.159 where: short stacking energy: -520.587 Base-Backbone interact. energy: -0.026 local terms energy: -598.768507 where: bonds (distance) C4'-P energy: -131.014 bonds (distance) P-C4' energy: -148.916 flat angles C4'-P-C4' energy: -149.234 flat angles P-C4'-P energy: -73.352 tors. eta vs tors. theta energy: -96.253 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1365.528269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.528269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.615012 (E_RNA) where: Base-Base interactions energy: -825.419 where: short stacking energy: -427.409 Base-Backbone interact. energy: 2.360 local terms energy: -543.555267 where: bonds (distance) C4'-P energy: -111.061 bonds (distance) P-C4' energy: -133.162 flat angles C4'-P-C4' energy: -144.721 flat angles P-C4'-P energy: -86.170 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1234.407247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.407247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.439787 (E_RNA) where: Base-Base interactions energy: -750.602 where: short stacking energy: -378.053 Base-Backbone interact. energy: -0.124 local terms energy: -485.713863 where: bonds (distance) C4'-P energy: -126.999 bonds (distance) P-C4' energy: -123.239 flat angles C4'-P-C4' energy: -109.095 flat angles P-C4'-P energy: -69.878 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2773.405316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.405316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.164231 (E_RNA) where: Base-Base interactions energy: -1903.197 where: short stacking energy: -814.012 Base-Backbone interact. energy: -0.784 local terms energy: -870.183387 where: bonds (distance) C4'-P energy: -169.320 bonds (distance) P-C4' energy: -183.357 flat angles C4'-P-C4' energy: -180.630 flat angles P-C4'-P energy: -128.731 tors. eta vs tors. theta energy: -208.146 Dist. restrs. and SS energy: 0.759 (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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2556.362929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.362929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.624581 (E_RNA) where: Base-Base interactions energy: -1708.705 where: short stacking energy: -802.724 Base-Backbone interact. energy: 1.795 local terms energy: -849.713867 where: bonds (distance) C4'-P energy: -148.200 bonds (distance) P-C4' energy: -169.546 flat angles C4'-P-C4' energy: -186.166 flat angles P-C4'-P energy: -129.580 tors. eta vs tors. theta energy: -216.222 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2467.224127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.224127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.769027 (E_RNA) where: Base-Base interactions energy: -1642.214 where: short stacking energy: -755.445 Base-Backbone interact. energy: -2.852 local terms energy: -822.702194 where: bonds (distance) C4'-P energy: -156.344 bonds (distance) P-C4' energy: -149.174 flat angles C4'-P-C4' energy: -182.536 flat angles P-C4'-P energy: -127.056 tors. eta vs tors. theta energy: -207.592 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2423.691926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.691926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.109837 (E_RNA) where: Base-Base interactions energy: -1637.276 where: short stacking energy: -734.165 Base-Backbone interact. energy: -3.557 local terms energy: -783.276519 where: bonds (distance) C4'-P energy: -145.735 bonds (distance) P-C4' energy: -145.041 flat angles C4'-P-C4' energy: -172.095 flat angles P-C4'-P energy: -113.479 tors. eta vs tors. theta energy: -206.926 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2172.129297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.129297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.867005 (E_RNA) where: Base-Base interactions energy: -1419.114 where: short stacking energy: -673.302 Base-Backbone interact. energy: -1.750 local terms energy: -752.003398 where: bonds (distance) C4'-P energy: -145.044 bonds (distance) P-C4' energy: -150.356 flat angles C4'-P-C4' energy: -177.625 flat angles P-C4'-P energy: -101.713 tors. eta vs tors. theta energy: -177.266 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2006.010698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.010698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.336749 (E_RNA) where: Base-Base interactions energy: -1322.075 where: short stacking energy: -579.060 Base-Backbone interact. energy: 1.205 local terms energy: -685.466564 where: bonds (distance) C4'-P energy: -130.267 bonds (distance) P-C4' energy: -133.213 flat angles C4'-P-C4' energy: -160.373 flat angles P-C4'-P energy: -110.827 tors. eta vs tors. theta energy: -150.787 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1929.769148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.769148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.386447 (E_RNA) where: Base-Base interactions energy: -1274.311 where: short stacking energy: -595.576 Base-Backbone interact. energy: -1.061 local terms energy: -655.013777 where: bonds (distance) C4'-P energy: -128.123 bonds (distance) P-C4' energy: -125.883 flat angles C4'-P-C4' energy: -145.279 flat angles P-C4'-P energy: -99.076 tors. eta vs tors. theta energy: -156.652 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1761.662469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.662469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.899527 (E_RNA) where: Base-Base interactions energy: -1154.281 where: short stacking energy: -522.628 Base-Backbone interact. energy: 0.932 local terms energy: -609.550962 where: bonds (distance) C4'-P energy: -113.749 bonds (distance) P-C4' energy: -152.161 flat angles C4'-P-C4' energy: -154.997 flat angles P-C4'-P energy: -84.754 tors. eta vs tors. theta energy: -103.891 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1400.850464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.850464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.602748 (E_RNA) where: Base-Base interactions energy: -840.036 where: short stacking energy: -423.617 Base-Backbone interact. energy: 1.318 local terms energy: -562.884395 where: bonds (distance) C4'-P energy: -146.783 bonds (distance) P-C4' energy: -125.116 flat angles C4'-P-C4' energy: -119.376 flat angles P-C4'-P energy: -93.598 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1224.089893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.883811 (E_RNA) where: Base-Base interactions energy: -746.866 where: short stacking energy: -393.843 Base-Backbone interact. energy: 1.600 local terms energy: -479.617754 where: bonds (distance) C4'-P energy: -114.788 bonds (distance) P-C4' energy: -137.227 flat angles C4'-P-C4' energy: -121.127 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2751.185854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.185854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.723791 (E_RNA) where: Base-Base interactions energy: -1919.101 where: short stacking energy: -785.202 Base-Backbone interact. energy: -2.446 local terms energy: -831.176767 where: bonds (distance) C4'-P energy: -164.058 bonds (distance) P-C4' energy: -160.139 flat angles C4'-P-C4' energy: -177.852 flat angles P-C4'-P energy: -120.955 tors. eta vs tors. theta energy: -208.173 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2568.948314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.948314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.303662 (E_RNA) where: Base-Base interactions energy: -1722.655 where: short stacking energy: -792.179 Base-Backbone interact. energy: 0.367 local terms energy: -847.015300 where: bonds (distance) C4'-P energy: -154.284 bonds (distance) P-C4' energy: -162.565 flat angles C4'-P-C4' energy: -181.151 flat angles P-C4'-P energy: -128.464 tors. eta vs tors. theta energy: -220.551 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2532.992926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.992926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.878284 (E_RNA) where: Base-Base interactions energy: -1721.206 where: short stacking energy: -772.347 Base-Backbone interact. energy: -3.485 local terms energy: -809.187052 where: bonds (distance) C4'-P energy: -156.223 bonds (distance) P-C4' energy: -164.198 flat angles C4'-P-C4' energy: -161.210 flat angles P-C4'-P energy: -122.676 tors. eta vs tors. theta energy: -204.880 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2456.658113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.658113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.042156 (E_RNA) where: Base-Base interactions energy: -1635.069 where: short stacking energy: -717.139 Base-Backbone interact. energy: -3.940 local terms energy: -818.032577 where: bonds (distance) C4'-P energy: -156.913 bonds (distance) P-C4' energy: -165.114 flat angles C4'-P-C4' energy: -174.063 flat angles P-C4'-P energy: -133.985 tors. eta vs tors. theta energy: -187.958 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2076.057618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.057618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.622877 (E_RNA) where: Base-Base interactions energy: -1375.185 where: short stacking energy: -650.897 Base-Backbone interact. energy: -0.573 local terms energy: -700.865420 where: bonds (distance) C4'-P energy: -128.163 bonds (distance) P-C4' energy: -147.924 flat angles C4'-P-C4' energy: -162.176 flat angles P-C4'-P energy: -102.898 tors. eta vs tors. theta energy: -159.705 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2101.695433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.695433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.981421 (E_RNA) where: Base-Base interactions energy: -1395.406 where: short stacking energy: -644.746 Base-Backbone interact. energy: -1.314 local terms energy: -705.260664 where: bonds (distance) C4'-P energy: -143.197 bonds (distance) P-C4' energy: -142.769 flat angles C4'-P-C4' energy: -169.704 flat angles P-C4'-P energy: -81.574 tors. eta vs tors. theta energy: -168.017 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2011.420232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.055039 (E_RNA) where: Base-Base interactions energy: -1332.328 where: short stacking energy: -602.531 Base-Backbone interact. energy: -1.190 local terms energy: -678.537611 where: bonds (distance) C4'-P energy: -148.608 bonds (distance) P-C4' energy: -139.122 flat angles C4'-P-C4' energy: -144.993 flat angles P-C4'-P energy: -100.745 tors. eta vs tors. theta energy: -145.069 Dist. restrs. and SS energy: 0.635 (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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1822.210545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.210545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.779371 (E_RNA) where: Base-Base interactions energy: -1160.144 where: short stacking energy: -517.723 Base-Backbone interact. energy: -3.483 local terms energy: -659.151752 where: bonds (distance) C4'-P energy: -131.375 bonds (distance) P-C4' energy: -150.850 flat angles C4'-P-C4' energy: -171.342 flat angles P-C4'-P energy: -93.403 tors. eta vs tors. theta energy: -112.182 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1402.816147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.816147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.798435 (E_RNA) where: Base-Base interactions energy: -881.537 where: short stacking energy: -425.524 Base-Backbone interact. energy: 0.193 local terms energy: -522.455125 where: bonds (distance) C4'-P energy: -105.172 bonds (distance) P-C4' energy: -143.520 flat angles C4'-P-C4' energy: -133.038 flat angles P-C4'-P energy: -71.354 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1206.256696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.256696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.579238 (E_RNA) where: Base-Base interactions energy: -686.235 where: short stacking energy: -353.357 Base-Backbone interact. energy: -0.880 local terms energy: -520.463910 where: bonds (distance) C4'-P energy: -123.455 bonds (distance) P-C4' energy: -138.228 flat angles C4'-P-C4' energy: -140.977 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2704.495331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.495331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.083926 (E_RNA) where: Base-Base interactions energy: -1837.215 where: short stacking energy: -786.354 Base-Backbone interact. energy: -2.853 local terms energy: -865.016012 where: bonds (distance) C4'-P energy: -168.225 bonds (distance) P-C4' energy: -156.931 flat angles C4'-P-C4' energy: -197.427 flat angles P-C4'-P energy: -132.258 tors. eta vs tors. theta energy: -210.175 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2584.155288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.155288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.618878 (E_RNA) where: Base-Base interactions energy: -1744.274 where: short stacking energy: -788.351 Base-Backbone interact. energy: 0.636 local terms energy: -840.981028 where: bonds (distance) C4'-P energy: -149.218 bonds (distance) P-C4' energy: -163.777 flat angles C4'-P-C4' energy: -179.009 flat angles P-C4'-P energy: -123.250 tors. eta vs tors. theta energy: -225.727 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2518.277215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.277215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.788281 (E_RNA) where: Base-Base interactions energy: -1725.772 where: short stacking energy: -769.480 Base-Backbone interact. energy: -3.880 local terms energy: -789.136107 where: bonds (distance) C4'-P energy: -147.558 bonds (distance) P-C4' energy: -142.447 flat angles C4'-P-C4' energy: -173.545 flat angles P-C4'-P energy: -124.879 tors. eta vs tors. theta energy: -200.707 Dist. restrs. and SS energy: 0.511 (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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2407.818786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.818786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.378283 (E_RNA) where: Base-Base interactions energy: -1616.351 where: short stacking energy: -780.376 Base-Backbone interact. energy: -2.011 local terms energy: -790.015573 where: bonds (distance) C4'-P energy: -151.224 bonds (distance) P-C4' energy: -153.532 flat angles C4'-P-C4' energy: -165.334 flat angles P-C4'-P energy: -114.734 tors. eta vs tors. theta energy: -205.192 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2090.218761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.218761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.629020 (E_RNA) where: Base-Base interactions energy: -1367.747 where: short stacking energy: -645.279 Base-Backbone interact. energy: 4.847 local terms energy: -727.728882 where: bonds (distance) C4'-P energy: -159.195 bonds (distance) P-C4' energy: -149.146 flat angles C4'-P-C4' energy: -169.715 flat angles P-C4'-P energy: -95.809 tors. eta vs tors. theta energy: -153.863 Dist. restrs. and SS energy: 0.410 (S_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: 69 Temperature: 1.150000 Total energy: -2081.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.969535 (E_RNA) where: Base-Base interactions energy: -1363.288 where: short stacking energy: -627.537 Base-Backbone interact. energy: -2.662 local terms energy: -716.018825 where: bonds (distance) C4'-P energy: -153.512 bonds (distance) P-C4' energy: -135.829 flat angles C4'-P-C4' energy: -160.901 flat angles P-C4'-P energy: -101.072 tors. eta vs tors. theta energy: -164.704 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2045.306569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.306569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.487727 (E_RNA) where: Base-Base interactions energy: -1334.272 where: short stacking energy: -617.681 Base-Backbone interact. energy: 2.168 local terms energy: -714.384357 where: bonds (distance) C4'-P energy: -138.350 bonds (distance) P-C4' energy: -144.072 flat angles C4'-P-C4' energy: -166.412 flat angles P-C4'-P energy: -102.609 tors. eta vs tors. theta energy: -162.941 Dist. restrs. and SS energy: 1.181 (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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1915.990935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.990935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.144694 (E_RNA) where: Base-Base interactions energy: -1272.648 where: short stacking energy: -619.187 Base-Backbone interact. energy: -0.716 local terms energy: -643.780154 where: bonds (distance) C4'-P energy: -135.404 bonds (distance) P-C4' energy: -143.476 flat angles C4'-P-C4' energy: -131.953 flat angles P-C4'-P energy: -82.672 tors. eta vs tors. theta energy: -150.275 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1468.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.024205 (E_RNA) where: Base-Base interactions energy: -914.625 where: short stacking energy: -445.314 Base-Backbone interact. energy: -1.454 local terms energy: -552.945543 where: bonds (distance) C4'-P energy: -129.468 bonds (distance) P-C4' energy: -143.218 flat angles C4'-P-C4' energy: -130.033 flat angles P-C4'-P energy: -80.990 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1255.007448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.007448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.213560 (E_RNA) where: Base-Base interactions energy: -743.834 where: short stacking energy: -371.191 Base-Backbone interact. energy: -2.956 local terms energy: -509.423221 where: bonds (distance) C4'-P energy: -126.828 bonds (distance) P-C4' energy: -143.627 flat angles C4'-P-C4' energy: -107.746 flat angles P-C4'-P energy: -76.929 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2709.467326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.467326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.221517 (E_RNA) where: Base-Base interactions energy: -1858.354 where: short stacking energy: -801.746 Base-Backbone interact. energy: 0.058 local terms energy: -851.924979 where: bonds (distance) C4'-P energy: -174.461 bonds (distance) P-C4' energy: -159.163 flat angles C4'-P-C4' energy: -179.322 flat angles P-C4'-P energy: -128.371 tors. eta vs tors. theta energy: -210.607 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2607.660341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.660341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.048607 (E_RNA) where: Base-Base interactions energy: -1740.238 where: short stacking energy: -793.311 Base-Backbone interact. energy: -2.237 local terms energy: -865.574080 where: bonds (distance) C4'-P energy: -165.054 bonds (distance) P-C4' energy: -160.825 flat angles C4'-P-C4' energy: -186.516 flat angles P-C4'-P energy: -120.117 tors. eta vs tors. theta energy: -233.062 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2606.996953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.996953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.380009 (E_RNA) where: Base-Base interactions energy: -1797.650 where: short stacking energy: -789.611 Base-Backbone interact. energy: -2.387 local terms energy: -807.342721 where: bonds (distance) C4'-P energy: -150.752 bonds (distance) P-C4' energy: -144.335 flat angles C4'-P-C4' energy: -185.837 flat angles P-C4'-P energy: -125.219 tors. eta vs tors. theta energy: -201.198 Dist. restrs. and SS energy: 0.383 (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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2391.835586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.835586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.575833 (E_RNA) where: Base-Base interactions energy: -1568.878 where: short stacking energy: -746.700 Base-Backbone interact. energy: -0.528 local terms energy: -823.170043 where: bonds (distance) C4'-P energy: -154.942 bonds (distance) P-C4' energy: -170.855 flat angles C4'-P-C4' energy: -155.743 flat angles P-C4'-P energy: -126.885 tors. eta vs tors. theta energy: -214.746 Dist. restrs. and SS energy: 0.740 (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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2094.658936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.658936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.361654 (E_RNA) where: Base-Base interactions energy: -1370.929 where: short stacking energy: -633.258 Base-Backbone interact. energy: -0.385 local terms energy: -724.047697 where: bonds (distance) C4'-P energy: -153.366 bonds (distance) P-C4' energy: -154.171 flat angles C4'-P-C4' energy: -165.795 flat angles P-C4'-P energy: -114.925 tors. eta vs tors. theta energy: -135.791 Dist. restrs. and SS energy: 0.703 (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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2069.032405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.032405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.811858 (E_RNA) where: Base-Base interactions energy: -1326.775 where: short stacking energy: -640.032 Base-Backbone interact. energy: -1.766 local terms energy: -741.270978 where: bonds (distance) C4'-P energy: -169.321 bonds (distance) P-C4' energy: -141.080 flat angles C4'-P-C4' energy: -163.223 flat angles P-C4'-P energy: -107.263 tors. eta vs tors. theta energy: -160.384 Dist. restrs. and SS energy: 0.779 (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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1940.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.320715 (E_RNA) where: Base-Base interactions energy: -1287.258 where: short stacking energy: -624.514 Base-Backbone interact. energy: -2.494 local terms energy: -651.569480 where: bonds (distance) C4'-P energy: -129.165 bonds (distance) P-C4' energy: -149.374 flat angles C4'-P-C4' energy: -146.809 flat angles P-C4'-P energy: -81.288 tors. eta vs tors. theta energy: -144.934 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1825.403844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.403844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.076389 (E_RNA) where: Base-Base interactions energy: -1182.942 where: short stacking energy: -559.655 Base-Backbone interact. energy: 0.785 local terms energy: -643.919699 where: bonds (distance) C4'-P energy: -122.003 bonds (distance) P-C4' energy: -157.731 flat angles C4'-P-C4' energy: -137.107 flat angles P-C4'-P energy: -90.984 tors. eta vs tors. theta energy: -136.095 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1495.948814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.948814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.665249 (E_RNA) where: Base-Base interactions energy: -945.606 where: short stacking energy: -408.940 Base-Backbone interact. energy: 0.782 local terms energy: -551.841656 where: bonds (distance) C4'-P energy: -127.943 bonds (distance) P-C4' energy: -148.001 flat angles C4'-P-C4' energy: -129.964 flat angles P-C4'-P energy: -75.805 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1271.325815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.325815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.080373 (E_RNA) where: Base-Base interactions energy: -770.371 where: short stacking energy: -385.199 Base-Backbone interact. energy: -3.485 local terms energy: -498.225186 where: bonds (distance) C4'-P energy: -131.600 bonds (distance) P-C4' energy: -111.339 flat angles C4'-P-C4' energy: -123.203 flat angles P-C4'-P energy: -82.696 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.755 (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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2756.611735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.611735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.902530 (E_RNA) where: Base-Base interactions energy: -1907.606 where: short stacking energy: -819.974 Base-Backbone interact. energy: -3.322 local terms energy: -845.975104 where: bonds (distance) C4'-P energy: -160.681 bonds (distance) P-C4' energy: -163.578 flat angles C4'-P-C4' energy: -180.955 flat angles P-C4'-P energy: -119.448 tors. eta vs tors. theta energy: -221.314 Dist. restrs. and SS energy: 0.291 (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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2618.320067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.320067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.788933 (E_RNA) where: Base-Base interactions energy: -1803.387 where: short stacking energy: -754.347 Base-Backbone interact. energy: -3.702 local terms energy: -811.699151 where: bonds (distance) C4'-P energy: -151.045 bonds (distance) P-C4' energy: -149.666 flat angles C4'-P-C4' energy: -190.170 flat angles P-C4'-P energy: -124.070 tors. eta vs tors. theta energy: -196.748 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2537.638011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.638011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.230405 (E_RNA) where: Base-Base interactions energy: -1693.060 where: short stacking energy: -791.010 Base-Backbone interact. energy: -4.922 local terms energy: -840.248829 where: bonds (distance) C4'-P energy: -159.463 bonds (distance) P-C4' energy: -163.927 flat angles C4'-P-C4' energy: -175.928 flat angles P-C4'-P energy: -118.839 tors. eta vs tors. theta energy: -222.093 Dist. restrs. and SS energy: 0.592 (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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2357.943760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.943760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.583463 (E_RNA) where: Base-Base interactions energy: -1584.384 where: short stacking energy: -748.702 Base-Backbone interact. energy: -2.537 local terms energy: -771.662557 where: bonds (distance) C4'-P energy: -128.395 bonds (distance) P-C4' energy: -153.402 flat angles C4'-P-C4' energy: -180.042 flat angles P-C4'-P energy: -120.210 tors. eta vs tors. theta energy: -189.613 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2108.648232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.648232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.514295 (E_RNA) where: Base-Base interactions energy: -1385.367 where: short stacking energy: -655.491 Base-Backbone interact. energy: -3.742 local terms energy: -720.405245 where: bonds (distance) C4'-P energy: -146.611 bonds (distance) P-C4' energy: -146.798 flat angles C4'-P-C4' energy: -161.152 flat angles P-C4'-P energy: -102.749 tors. eta vs tors. theta energy: -163.097 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2106.523532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.523532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.098333 (E_RNA) where: Base-Base interactions energy: -1416.408 where: short stacking energy: -671.600 Base-Backbone interact. energy: -0.413 local terms energy: -690.277365 where: bonds (distance) C4'-P energy: -149.223 bonds (distance) P-C4' energy: -136.663 flat angles C4'-P-C4' energy: -148.231 flat angles P-C4'-P energy: -80.881 tors. eta vs tors. theta energy: -175.279 Dist. restrs. and SS energy: 0.575 (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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1995.028109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.028109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.715613 (E_RNA) where: Base-Base interactions energy: -1321.004 where: short stacking energy: -590.298 Base-Backbone interact. energy: -2.488 local terms energy: -672.223456 where: bonds (distance) C4'-P energy: -123.618 bonds (distance) P-C4' energy: -149.493 flat angles C4'-P-C4' energy: -157.262 flat angles P-C4'-P energy: -103.769 tors. eta vs tors. theta energy: -138.080 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1888.093596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.198907 (E_RNA) where: Base-Base interactions energy: -1244.486 where: short stacking energy: -554.126 Base-Backbone interact. energy: 1.986 local terms energy: -646.698665 where: bonds (distance) C4'-P energy: -132.091 bonds (distance) P-C4' energy: -149.863 flat angles C4'-P-C4' energy: -144.248 flat angles P-C4'-P energy: -93.088 tors. eta vs tors. theta energy: -127.408 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1522.084039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.084039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.138865 (E_RNA) where: Base-Base interactions energy: -987.299 where: short stacking energy: -455.909 Base-Backbone interact. energy: 8.765 local terms energy: -544.605069 where: bonds (distance) C4'-P energy: -98.533 bonds (distance) P-C4' energy: -148.711 flat angles C4'-P-C4' energy: -119.652 flat angles P-C4'-P energy: -92.246 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1246.634019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.634019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.303172 (E_RNA) where: Base-Base interactions energy: -772.212 where: short stacking energy: -353.362 Base-Backbone interact. energy: -1.937 local terms energy: -473.153608 where: bonds (distance) C4'-P energy: -116.533 bonds (distance) P-C4' energy: -130.598 flat angles C4'-P-C4' energy: -117.099 flat angles P-C4'-P energy: -79.361 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.669 (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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2761.402496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.402496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.968547 (E_RNA) where: Base-Base interactions energy: -1885.023 where: short stacking energy: -814.146 Base-Backbone interact. energy: -0.480 local terms energy: -876.465185 where: bonds (distance) C4'-P energy: -172.758 bonds (distance) P-C4' energy: -174.567 flat angles C4'-P-C4' energy: -181.826 flat angles P-C4'-P energy: -121.665 tors. eta vs tors. theta energy: -225.648 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2633.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.578038 (E_RNA) where: Base-Base interactions energy: -1794.586 where: short stacking energy: -826.548 Base-Backbone interact. energy: -4.940 local terms energy: -835.051919 where: bonds (distance) C4'-P energy: -152.744 bonds (distance) P-C4' energy: -151.849 flat angles C4'-P-C4' energy: -180.998 flat angles P-C4'-P energy: -132.181 tors. eta vs tors. theta energy: -217.280 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2520.006668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.006668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.257506 (E_RNA) where: Base-Base interactions energy: -1707.417 where: short stacking energy: -791.233 Base-Backbone interact. energy: 0.069 local terms energy: -812.909524 where: bonds (distance) C4'-P energy: -142.336 bonds (distance) P-C4' energy: -155.891 flat angles C4'-P-C4' energy: -187.570 flat angles P-C4'-P energy: -111.460 tors. eta vs tors. theta energy: -215.653 Dist. restrs. and SS energy: 0.251 (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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2350.804454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.804454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.215295 (E_RNA) where: Base-Base interactions energy: -1589.473 where: short stacking energy: -734.425 Base-Backbone interact. energy: -0.555 local terms energy: -761.187879 where: bonds (distance) C4'-P energy: -174.404 bonds (distance) P-C4' energy: -142.078 flat angles C4'-P-C4' energy: -168.617 flat angles P-C4'-P energy: -96.609 tors. eta vs tors. theta energy: -179.481 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2101.572937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.572937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.025321 (E_RNA) where: Base-Base interactions energy: -1408.836 where: short stacking energy: -675.972 Base-Backbone interact. energy: 1.995 local terms energy: -695.184121 where: bonds (distance) C4'-P energy: -121.824 bonds (distance) P-C4' energy: -157.132 flat angles C4'-P-C4' energy: -155.903 flat angles P-C4'-P energy: -108.106 tors. eta vs tors. theta energy: -152.219 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2098.500979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.500979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.324817 (E_RNA) where: Base-Base interactions energy: -1388.104 where: short stacking energy: -641.764 Base-Backbone interact. energy: -3.273 local terms energy: -707.947259 where: bonds (distance) C4'-P energy: -155.652 bonds (distance) P-C4' energy: -157.015 flat angles C4'-P-C4' energy: -133.255 flat angles P-C4'-P energy: -106.584 tors. eta vs tors. theta energy: -155.441 Dist. restrs. and SS energy: 0.824 (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: 72 Temperature: 1.200000 Total energy: -1945.094680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.094680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.202224 (E_RNA) where: Base-Base interactions energy: -1274.625 where: short stacking energy: -597.714 Base-Backbone interact. energy: -1.657 local terms energy: -670.919910 where: bonds (distance) C4'-P energy: -130.300 bonds (distance) P-C4' energy: -129.031 flat angles C4'-P-C4' energy: -159.270 flat angles P-C4'-P energy: -109.733 tors. eta vs tors. theta energy: -142.587 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1970.169735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.169735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.885771 (E_RNA) where: Base-Base interactions energy: -1294.836 where: short stacking energy: -578.351 Base-Backbone interact. energy: 2.016 local terms energy: -678.065448 where: bonds (distance) C4'-P energy: -139.969 bonds (distance) P-C4' energy: -146.641 flat angles C4'-P-C4' energy: -153.380 flat angles P-C4'-P energy: -96.273 tors. eta vs tors. theta energy: -141.803 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1530.101945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.101945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.981233 (E_RNA) where: Base-Base interactions energy: -1000.887 where: short stacking energy: -456.553 Base-Backbone interact. energy: -0.144 local terms energy: -530.949771 where: bonds (distance) C4'-P energy: -108.745 bonds (distance) P-C4' energy: -132.298 flat angles C4'-P-C4' energy: -143.935 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1232.648303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.648303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.586994 (E_RNA) where: Base-Base interactions energy: -736.878 where: short stacking energy: -362.012 Base-Backbone interact. energy: -1.984 local terms energy: -494.724464 where: bonds (distance) C4'-P energy: -132.581 bonds (distance) P-C4' energy: -126.784 flat angles C4'-P-C4' energy: -152.280 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2749.444277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.712858 (E_RNA) where: Base-Base interactions energy: -1880.370 where: short stacking energy: -818.105 Base-Backbone interact. energy: -6.363 local terms energy: -862.979456 where: bonds (distance) C4'-P energy: -179.789 bonds (distance) P-C4' energy: -149.288 flat angles C4'-P-C4' energy: -188.217 flat angles P-C4'-P energy: -128.367 tors. eta vs tors. theta energy: -217.319 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2718.608422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.608422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.976314 (E_RNA) where: Base-Base interactions energy: -1851.956 where: short stacking energy: -826.078 Base-Backbone interact. energy: -2.532 local terms energy: -864.489148 where: bonds (distance) C4'-P energy: -175.880 bonds (distance) P-C4' energy: -164.967 flat angles C4'-P-C4' energy: -174.418 flat angles P-C4'-P energy: -136.529 tors. eta vs tors. theta energy: -212.696 Dist. restrs. and SS energy: 0.368 (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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2468.870170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.870170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.272070 (E_RNA) where: Base-Base interactions energy: -1706.792 where: short stacking energy: -745.295 Base-Backbone interact. energy: 2.852 local terms energy: -765.332280 where: bonds (distance) C4'-P energy: -158.186 bonds (distance) P-C4' energy: -143.407 flat angles C4'-P-C4' energy: -166.909 flat angles P-C4'-P energy: -92.113 tors. eta vs tors. theta energy: -204.718 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2299.012819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.012819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.181935 (E_RNA) where: Base-Base interactions energy: -1536.227 where: short stacking energy: -715.338 Base-Backbone interact. energy: -4.743 local terms energy: -758.212667 where: bonds (distance) C4'-P energy: -143.181 bonds (distance) P-C4' energy: -148.671 flat angles C4'-P-C4' energy: -166.548 flat angles P-C4'-P energy: -122.252 tors. eta vs tors. theta energy: -177.561 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2063.161018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.161018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.018891 (E_RNA) where: Base-Base interactions energy: -1364.309 where: short stacking energy: -647.896 Base-Backbone interact. energy: -3.997 local terms energy: -695.712268 where: bonds (distance) C4'-P energy: -155.771 bonds (distance) P-C4' energy: -146.442 flat angles C4'-P-C4' energy: -159.731 flat angles P-C4'-P energy: -85.554 tors. eta vs tors. theta energy: -148.214 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2050.523622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.523622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.995467 (E_RNA) where: Base-Base interactions energy: -1352.485 where: short stacking energy: -633.460 Base-Backbone interact. energy: -3.790 local terms energy: -694.720055 where: bonds (distance) C4'-P energy: -139.736 bonds (distance) P-C4' energy: -128.050 flat angles C4'-P-C4' energy: -175.281 flat angles P-C4'-P energy: -98.812 tors. eta vs tors. theta energy: -152.842 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1917.674612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.674612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.140712 (E_RNA) where: Base-Base interactions energy: -1238.236 where: short stacking energy: -535.509 Base-Backbone interact. energy: -3.688 local terms energy: -676.216630 where: bonds (distance) C4'-P energy: -150.869 bonds (distance) P-C4' energy: -148.912 flat angles C4'-P-C4' energy: -154.926 flat angles P-C4'-P energy: -98.857 tors. eta vs tors. theta energy: -122.653 Dist. restrs. and SS energy: 0.466 (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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1862.419896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.419896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.961231 (E_RNA) where: Base-Base interactions energy: -1229.807 where: short stacking energy: -542.289 Base-Backbone interact. energy: -3.418 local terms energy: -629.736588 where: bonds (distance) C4'-P energy: -132.691 bonds (distance) P-C4' energy: -149.784 flat angles C4'-P-C4' energy: -135.497 flat angles P-C4'-P energy: -75.293 tors. eta vs tors. theta energy: -136.471 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1525.643841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.643841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.473916 (E_RNA) where: Base-Base interactions energy: -976.910 where: short stacking energy: -434.304 Base-Backbone interact. energy: -1.486 local terms energy: -548.077721 where: bonds (distance) C4'-P energy: -130.305 bonds (distance) P-C4' energy: -126.268 flat angles C4'-P-C4' energy: -142.158 flat angles P-C4'-P energy: -76.370 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1213.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.254071 (E_RNA) where: Base-Base interactions energy: -754.149 where: short stacking energy: -382.863 Base-Backbone interact. energy: -0.243 local terms energy: -460.861837 where: bonds (distance) C4'-P energy: -117.951 bonds (distance) P-C4' energy: -107.356 flat angles C4'-P-C4' energy: -120.735 flat angles P-C4'-P energy: -78.988 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2769.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.735802 (E_RNA) where: Base-Base interactions energy: -1908.479 where: short stacking energy: -832.677 Base-Backbone interact. energy: -4.608 local terms energy: -856.649333 where: bonds (distance) C4'-P energy: -166.968 bonds (distance) P-C4' energy: -172.763 flat angles C4'-P-C4' energy: -181.617 flat angles P-C4'-P energy: -112.828 tors. eta vs tors. theta energy: -222.473 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2641.327089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.327089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.738755 (E_RNA) where: Base-Base interactions energy: -1811.745 where: short stacking energy: -801.980 Base-Backbone interact. energy: -1.153 local terms energy: -828.840522 where: bonds (distance) C4'-P energy: -163.050 bonds (distance) P-C4' energy: -163.967 flat angles C4'-P-C4' energy: -180.708 flat angles P-C4'-P energy: -115.929 tors. eta vs tors. theta energy: -205.186 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2473.655726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.655726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.550017 (E_RNA) where: Base-Base interactions energy: -1680.860 where: short stacking energy: -748.777 Base-Backbone interact. energy: -3.272 local terms energy: -790.417879 where: bonds (distance) C4'-P energy: -154.081 bonds (distance) P-C4' energy: -153.661 flat angles C4'-P-C4' energy: -173.405 flat angles P-C4'-P energy: -108.492 tors. eta vs tors. theta energy: -200.779 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2355.494371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.494371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.931780 (E_RNA) where: Base-Base interactions energy: -1589.071 where: short stacking energy: -703.016 Base-Backbone interact. energy: 6.209 local terms energy: -773.070221 where: bonds (distance) C4'-P energy: -144.654 bonds (distance) P-C4' energy: -167.428 flat angles C4'-P-C4' energy: -173.586 flat angles P-C4'-P energy: -99.656 tors. eta vs tors. theta energy: -187.746 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2114.051971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.051971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.478594 (E_RNA) where: Base-Base interactions energy: -1377.104 where: short stacking energy: -646.402 Base-Backbone interact. energy: -4.047 local terms energy: -734.327860 where: bonds (distance) C4'-P energy: -146.585 bonds (distance) P-C4' energy: -147.916 flat angles C4'-P-C4' energy: -163.866 flat angles P-C4'-P energy: -117.339 tors. eta vs tors. theta energy: -158.622 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2016.127785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.127785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.845770 (E_RNA) where: Base-Base interactions energy: -1328.625 where: short stacking energy: -624.641 Base-Backbone interact. energy: -1.395 local terms energy: -686.825454 where: bonds (distance) C4'-P energy: -122.905 bonds (distance) P-C4' energy: -164.489 flat angles C4'-P-C4' energy: -156.123 flat angles P-C4'-P energy: -102.711 tors. eta vs tors. theta energy: -140.598 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1937.907291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.907291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.350238 (E_RNA) where: Base-Base interactions energy: -1288.238 where: short stacking energy: -539.450 Base-Backbone interact. energy: -0.256 local terms energy: -649.856236 where: bonds (distance) C4'-P energy: -105.948 bonds (distance) P-C4' energy: -140.087 flat angles C4'-P-C4' energy: -158.112 flat angles P-C4'-P energy: -122.710 tors. eta vs tors. theta energy: -122.999 Dist. restrs. and SS energy: 0.443 (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: 74 Temperature: 1.250000 Total energy: -1826.176977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.728820 (E_RNA) where: Base-Base interactions energy: -1228.061 where: short stacking energy: -543.538 Base-Backbone interact. energy: -1.621 local terms energy: -597.047074 where: bonds (distance) C4'-P energy: -122.795 bonds (distance) P-C4' energy: -133.663 flat angles C4'-P-C4' energy: -133.396 flat angles P-C4'-P energy: -86.860 tors. eta vs tors. theta energy: -120.333 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1514.881497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.881497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.618736 (E_RNA) where: Base-Base interactions energy: -963.791 where: short stacking energy: -446.260 Base-Backbone interact. energy: -1.342 local terms energy: -550.486021 where: bonds (distance) C4'-P energy: -144.274 bonds (distance) P-C4' energy: -145.189 flat angles C4'-P-C4' energy: -134.573 flat angles P-C4'-P energy: -66.868 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1192.804925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.804925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.584669 (E_RNA) where: Base-Base interactions energy: -706.062 where: short stacking energy: -340.835 Base-Backbone interact. energy: 3.974 local terms energy: -492.496985 where: bonds (distance) C4'-P energy: -131.510 bonds (distance) P-C4' energy: -129.528 flat angles C4'-P-C4' energy: -121.684 flat angles P-C4'-P energy: -84.850 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2732.858592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.858592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.246312 (E_RNA) where: Base-Base interactions energy: -1864.167 where: short stacking energy: -820.908 Base-Backbone interact. energy: -3.417 local terms energy: -865.662484 where: bonds (distance) C4'-P energy: -172.081 bonds (distance) P-C4' energy: -157.927 flat angles C4'-P-C4' energy: -194.581 flat angles P-C4'-P energy: -130.870 tors. eta vs tors. theta energy: -210.203 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2621.236718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.236718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.382531 (E_RNA) where: Base-Base interactions energy: -1781.286 where: short stacking energy: -791.804 Base-Backbone interact. energy: -4.465 local terms energy: -835.631744 where: bonds (distance) C4'-P energy: -154.842 bonds (distance) P-C4' energy: -169.731 flat angles C4'-P-C4' energy: -187.814 flat angles P-C4'-P energy: -120.239 tors. eta vs tors. theta energy: -203.005 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2495.978943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.978943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.619665 (E_RNA) where: Base-Base interactions energy: -1690.961 where: short stacking energy: -786.156 Base-Backbone interact. energy: -3.915 local terms energy: -801.744163 where: bonds (distance) C4'-P energy: -142.728 bonds (distance) P-C4' energy: -156.623 flat angles C4'-P-C4' energy: -172.727 flat angles P-C4'-P energy: -111.992 tors. eta vs tors. theta energy: -217.675 Dist. restrs. and SS energy: 0.641 (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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2440.103627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.103627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.483881 (E_RNA) where: Base-Base interactions energy: -1651.548 where: short stacking energy: -731.016 Base-Backbone interact. energy: -1.410 local terms energy: -787.526820 where: bonds (distance) C4'-P energy: -152.118 bonds (distance) P-C4' energy: -160.809 flat angles C4'-P-C4' energy: -167.767 flat angles P-C4'-P energy: -120.100 tors. eta vs tors. theta energy: -186.733 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2122.539330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.539330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.947051 (E_RNA) where: Base-Base interactions energy: -1378.196 where: short stacking energy: -653.439 Base-Backbone interact. energy: -0.553 local terms energy: -744.198283 where: bonds (distance) C4'-P energy: -131.613 bonds (distance) P-C4' energy: -161.013 flat angles C4'-P-C4' energy: -185.141 flat angles P-C4'-P energy: -105.319 tors. eta vs tors. theta energy: -161.112 Dist. restrs. and SS energy: 0.408 (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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2025.131252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.131252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.527838 (E_RNA) where: Base-Base interactions energy: -1360.268 where: short stacking energy: -626.411 Base-Backbone interact. energy: 3.037 local terms energy: -668.296806 where: bonds (distance) C4'-P energy: -125.815 bonds (distance) P-C4' energy: -151.387 flat angles C4'-P-C4' energy: -164.593 flat angles P-C4'-P energy: -87.519 tors. eta vs tors. theta energy: -138.983 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1878.337518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.337518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.337589 (E_RNA) where: Base-Base interactions energy: -1224.828 where: short stacking energy: -560.584 Base-Backbone interact. energy: 1.274 local terms energy: -655.783653 where: bonds (distance) C4'-P energy: -139.651 bonds (distance) P-C4' energy: -139.399 flat angles C4'-P-C4' energy: -165.422 flat angles P-C4'-P energy: -87.451 tors. eta vs tors. theta energy: -123.862 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1792.263001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.263001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.889487 (E_RNA) where: Base-Base interactions energy: -1162.044 where: short stacking energy: -541.836 Base-Backbone interact. energy: 2.974 local terms energy: -633.819753 where: bonds (distance) C4'-P energy: -135.278 bonds (distance) P-C4' energy: -135.316 flat angles C4'-P-C4' energy: -151.880 flat angles P-C4'-P energy: -95.707 tors. eta vs tors. theta energy: -115.638 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1415.710379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.710379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.974682 (E_RNA) where: Base-Base interactions energy: -900.724 where: short stacking energy: -435.588 Base-Backbone interact. energy: -1.571 local terms energy: -515.680126 where: bonds (distance) C4'-P energy: -123.757 bonds (distance) P-C4' energy: -139.593 flat angles C4'-P-C4' energy: -133.285 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1230.405511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.405511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.415201 (E_RNA) where: Base-Base interactions energy: -760.524 where: short stacking energy: -381.422 Base-Backbone interact. energy: -0.606 local terms energy: -470.285264 where: bonds (distance) C4'-P energy: -121.369 bonds (distance) P-C4' energy: -133.965 flat angles C4'-P-C4' energy: -111.823 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2712.461955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.461955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.991645 (E_RNA) where: Base-Base interactions energy: -1851.646 where: short stacking energy: -834.907 Base-Backbone interact. energy: -3.628 local terms energy: -857.717416 where: bonds (distance) C4'-P energy: -151.019 bonds (distance) P-C4' energy: -166.575 flat angles C4'-P-C4' energy: -192.496 flat angles P-C4'-P energy: -116.936 tors. eta vs tors. theta energy: -230.691 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2645.848491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.848491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.574446 (E_RNA) where: Base-Base interactions energy: -1818.931 where: short stacking energy: -795.907 Base-Backbone interact. energy: -3.951 local terms energy: -823.692585 where: bonds (distance) C4'-P energy: -157.229 bonds (distance) P-C4' energy: -154.718 flat angles C4'-P-C4' energy: -180.544 flat angles P-C4'-P energy: -119.835 tors. eta vs tors. theta energy: -211.366 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2520.599986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.599986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.931196 (E_RNA) where: Base-Base interactions energy: -1695.975 where: short stacking energy: -795.778 Base-Backbone interact. energy: -2.995 local terms energy: -821.960900 where: bonds (distance) C4'-P energy: -153.912 bonds (distance) P-C4' energy: -158.695 flat angles C4'-P-C4' energy: -185.392 flat angles P-C4'-P energy: -104.874 tors. eta vs tors. theta energy: -219.088 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2461.462581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.462581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.949933 (E_RNA) where: Base-Base interactions energy: -1712.375 where: short stacking energy: -736.535 Base-Backbone interact. energy: -3.326 local terms energy: -746.248114 where: bonds (distance) C4'-P energy: -136.946 bonds (distance) P-C4' energy: -136.080 flat angles C4'-P-C4' energy: -166.251 flat angles P-C4'-P energy: -115.317 tors. eta vs tors. theta energy: -191.654 Dist. restrs. and SS energy: 0.487 (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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2114.035511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.035511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.070396 (E_RNA) where: Base-Base interactions energy: -1391.513 where: short stacking energy: -678.834 Base-Backbone interact. energy: 3.675 local terms energy: -727.232654 where: bonds (distance) C4'-P energy: -146.269 bonds (distance) P-C4' energy: -145.130 flat angles C4'-P-C4' energy: -156.857 flat angles P-C4'-P energy: -107.066 tors. eta vs tors. theta energy: -171.910 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2037.516062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.516062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.301689 (E_RNA) where: Base-Base interactions energy: -1362.560 where: short stacking energy: -618.425 Base-Backbone interact. energy: -2.554 local terms energy: -673.188563 where: bonds (distance) C4'-P energy: -135.933 bonds (distance) P-C4' energy: -145.314 flat angles C4'-P-C4' energy: -166.719 flat angles P-C4'-P energy: -95.520 tors. eta vs tors. theta energy: -129.702 Dist. restrs. and SS energy: 0.786 (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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1992.603504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.301027 (E_RNA) where: Base-Base interactions energy: -1317.457 where: short stacking energy: -602.575 Base-Backbone interact. energy: -2.623 local terms energy: -673.221286 where: bonds (distance) C4'-P energy: -135.652 bonds (distance) P-C4' energy: -141.133 flat angles C4'-P-C4' energy: -165.116 flat angles P-C4'-P energy: -98.342 tors. eta vs tors. theta energy: -132.977 Dist. restrs. and SS energy: 0.698 (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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1751.709935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.709935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.195246 (E_RNA) where: Base-Base interactions energy: -1150.494 where: short stacking energy: -520.800 Base-Backbone interact. energy: -0.752 local terms energy: -600.949052 where: bonds (distance) C4'-P energy: -123.527 bonds (distance) P-C4' energy: -129.632 flat angles C4'-P-C4' energy: -137.439 flat angles P-C4'-P energy: -101.479 tors. eta vs tors. theta energy: -108.872 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1505.594125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.594125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.287513 (E_RNA) where: Base-Base interactions energy: -929.124 where: short stacking energy: -459.905 Base-Backbone interact. energy: 2.519 local terms energy: -579.682820 where: bonds (distance) C4'-P energy: -136.540 bonds (distance) P-C4' energy: -136.535 flat angles C4'-P-C4' energy: -131.874 flat angles P-C4'-P energy: -101.296 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1212.293187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.293187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.094682 (E_RNA) where: Base-Base interactions energy: -693.043 where: short stacking energy: -351.668 Base-Backbone interact. energy: 5.006 local terms energy: -525.058212 where: bonds (distance) C4'-P energy: -159.954 bonds (distance) P-C4' energy: -143.972 flat angles C4'-P-C4' energy: -107.327 flat angles P-C4'-P energy: -93.729 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2739.341260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.341260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.678958 (E_RNA) where: Base-Base interactions energy: -1888.026 where: short stacking energy: -860.891 Base-Backbone interact. energy: -2.582 local terms energy: -849.071272 where: bonds (distance) C4'-P energy: -151.550 bonds (distance) P-C4' energy: -169.127 flat angles C4'-P-C4' energy: -169.773 flat angles P-C4'-P energy: -128.364 tors. eta vs tors. theta energy: -230.257 Dist. restrs. and SS energy: 0.338 (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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2695.631114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.631114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.041520 (E_RNA) where: Base-Base interactions energy: -1829.421 where: short stacking energy: -797.423 Base-Backbone interact. energy: -2.761 local terms energy: -863.858951 where: bonds (distance) C4'-P energy: -162.628 bonds (distance) P-C4' energy: -171.487 flat angles C4'-P-C4' energy: -186.403 flat angles P-C4'-P energy: -133.330 tors. eta vs tors. theta energy: -210.012 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2474.015696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.015696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.955470 (E_RNA) where: Base-Base interactions energy: -1645.597 where: short stacking energy: -762.637 Base-Backbone interact. energy: -0.437 local terms energy: -828.921295 where: bonds (distance) C4'-P energy: -167.747 bonds (distance) P-C4' energy: -161.001 flat angles C4'-P-C4' energy: -167.655 flat angles P-C4'-P energy: -121.174 tors. eta vs tors. theta energy: -211.344 Dist. restrs. and SS energy: 0.940 (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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2447.619726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.619726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.101011 (E_RNA) where: Base-Base interactions energy: -1665.599 where: short stacking energy: -768.723 Base-Backbone interact. energy: -1.747 local terms energy: -780.755073 where: bonds (distance) C4'-P energy: -143.243 bonds (distance) P-C4' energy: -156.529 flat angles C4'-P-C4' energy: -176.183 flat angles P-C4'-P energy: -107.294 tors. eta vs tors. theta energy: -197.505 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2094.549016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.549016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.445370 (E_RNA) where: Base-Base interactions energy: -1381.125 where: short stacking energy: -651.188 Base-Backbone interact. energy: -2.416 local terms energy: -711.904073 where: bonds (distance) C4'-P energy: -158.620 bonds (distance) P-C4' energy: -136.936 flat angles C4'-P-C4' energy: -163.203 flat angles P-C4'-P energy: -88.894 tors. eta vs tors. theta energy: -164.252 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2068.542319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.542319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.880492 (E_RNA) where: Base-Base interactions energy: -1366.029 where: short stacking energy: -625.266 Base-Backbone interact. energy: -0.500 local terms energy: -702.351432 where: bonds (distance) C4'-P energy: -146.803 bonds (distance) P-C4' energy: -149.379 flat angles C4'-P-C4' energy: -156.004 flat angles P-C4'-P energy: -90.414 tors. eta vs tors. theta energy: -159.752 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2075.019669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.019669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.742658 (E_RNA) where: Base-Base interactions energy: -1388.053 where: short stacking energy: -611.312 Base-Backbone interact. energy: -0.237 local terms energy: -687.452588 where: bonds (distance) C4'-P energy: -144.302 bonds (distance) P-C4' energy: -153.338 flat angles C4'-P-C4' energy: -165.690 flat angles P-C4'-P energy: -88.038 tors. eta vs tors. theta energy: -136.085 Dist. restrs. and SS energy: 0.723 (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: 77 Temperature: 1.250000 Total energy: -1764.777478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.777478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.363414 (E_RNA) where: Base-Base interactions energy: -1168.983 where: short stacking energy: -508.700 Base-Backbone interact. energy: -1.713 local terms energy: -594.667838 where: bonds (distance) C4'-P energy: -126.517 bonds (distance) P-C4' energy: -148.851 flat angles C4'-P-C4' energy: -140.709 flat angles P-C4'-P energy: -90.407 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1452.306873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.306873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.184516 (E_RNA) where: Base-Base interactions energy: -921.844 where: short stacking energy: -427.683 Base-Backbone interact. energy: 0.078 local terms energy: -531.418257 where: bonds (distance) C4'-P energy: -127.261 bonds (distance) P-C4' energy: -133.584 flat angles C4'-P-C4' energy: -135.885 flat angles P-C4'-P energy: -60.982 tors. eta vs tors. theta energy: -73.707 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1209.169145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.169145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.015822 (E_RNA) where: Base-Base interactions energy: -725.225 where: short stacking energy: -365.955 Base-Backbone interact. energy: 4.349 local terms energy: -489.139833 where: bonds (distance) C4'-P energy: -135.767 bonds (distance) P-C4' energy: -119.518 flat angles C4'-P-C4' energy: -130.854 flat angles P-C4'-P energy: -69.896 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2699.140658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.140658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.375087 (E_RNA) where: Base-Base interactions energy: -1812.666 where: short stacking energy: -839.235 Base-Backbone interact. energy: -2.841 local terms energy: -883.867686 where: bonds (distance) C4'-P energy: -166.189 bonds (distance) P-C4' energy: -175.308 flat angles C4'-P-C4' energy: -184.288 flat angles P-C4'-P energy: -127.083 tors. eta vs tors. theta energy: -230.999 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2657.151213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.303967 (E_RNA) where: Base-Base interactions energy: -1817.624 where: short stacking energy: -797.212 Base-Backbone interact. energy: -2.971 local terms energy: -836.708728 where: bonds (distance) C4'-P energy: -172.442 bonds (distance) P-C4' energy: -163.308 flat angles C4'-P-C4' energy: -171.980 flat angles P-C4'-P energy: -127.856 tors. eta vs tors. theta energy: -201.123 Dist. restrs. and SS energy: 0.153 (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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2498.342848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.342848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.735564 (E_RNA) where: Base-Base interactions energy: -1701.982 where: short stacking energy: -734.807 Base-Backbone interact. energy: -1.193 local terms energy: -795.560917 where: bonds (distance) C4'-P energy: -139.872 bonds (distance) P-C4' energy: -157.722 flat angles C4'-P-C4' energy: -177.389 flat angles P-C4'-P energy: -119.270 tors. eta vs tors. theta energy: -201.307 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2384.361037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.361037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.620524 (E_RNA) where: Base-Base interactions energy: -1603.922 where: short stacking energy: -734.922 Base-Backbone interact. energy: -3.609 local terms energy: -777.089810 where: bonds (distance) C4'-P energy: -145.916 bonds (distance) P-C4' energy: -160.035 flat angles C4'-P-C4' energy: -156.787 flat angles P-C4'-P energy: -110.978 tors. eta vs tors. theta energy: -203.373 Dist. restrs. and SS energy: 0.259 (S_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: 78 Temperature: 1.100000 Total energy: -2091.093550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.093550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.551076 (E_RNA) where: Base-Base interactions energy: -1363.102 where: short stacking energy: -648.112 Base-Backbone interact. energy: 1.368 local terms energy: -729.817083 where: bonds (distance) C4'-P energy: -139.927 bonds (distance) P-C4' energy: -158.405 flat angles C4'-P-C4' energy: -161.393 flat angles P-C4'-P energy: -107.664 tors. eta vs tors. theta energy: -162.429 Dist. restrs. and SS energy: 0.458 (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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2048.848032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.848032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.457173 (E_RNA) where: Base-Base interactions energy: -1336.596 where: short stacking energy: -654.458 Base-Backbone interact. energy: -2.167 local terms energy: -710.695099 where: bonds (distance) C4'-P energy: -134.843 bonds (distance) P-C4' energy: -150.675 flat angles C4'-P-C4' energy: -165.780 flat angles P-C4'-P energy: -88.606 tors. eta vs tors. theta energy: -170.791 Dist. restrs. and SS energy: 0.609 (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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2045.529725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.529725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.141602 (E_RNA) where: Base-Base interactions energy: -1397.470 where: short stacking energy: -609.685 Base-Backbone interact. energy: 9.920 local terms energy: -658.591473 where: bonds (distance) C4'-P energy: -126.390 bonds (distance) P-C4' energy: -158.608 flat angles C4'-P-C4' energy: -140.792 flat angles P-C4'-P energy: -80.906 tors. eta vs tors. theta energy: -151.895 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1718.367629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.367629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.140595 (E_RNA) where: Base-Base interactions energy: -1110.112 where: short stacking energy: -502.831 Base-Backbone interact. energy: 0.972 local terms energy: -610.000912 where: bonds (distance) C4'-P energy: -149.157 bonds (distance) P-C4' energy: -139.873 flat angles C4'-P-C4' energy: -124.660 flat angles P-C4'-P energy: -85.518 tors. eta vs tors. theta energy: -110.793 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1453.222052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.222052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.156913 (E_RNA) where: Base-Base interactions energy: -926.950 where: short stacking energy: -440.628 Base-Backbone interact. energy: 0.322 local terms energy: -527.529017 where: bonds (distance) C4'-P energy: -119.242 bonds (distance) P-C4' energy: -119.773 flat angles C4'-P-C4' energy: -128.054 flat angles P-C4'-P energy: -98.924 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1256.281576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.281576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.423222 (E_RNA) where: Base-Base interactions energy: -780.505 where: short stacking energy: -376.098 Base-Backbone interact. energy: -1.429 local terms energy: -475.489264 where: bonds (distance) C4'-P energy: -116.639 bonds (distance) P-C4' energy: -133.884 flat angles C4'-P-C4' energy: -107.881 flat angles P-C4'-P energy: -75.760 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2687.705623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.705623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.956998 (E_RNA) where: Base-Base interactions energy: -1811.814 where: short stacking energy: -841.517 Base-Backbone interact. energy: -5.346 local terms energy: -870.796826 where: bonds (distance) C4'-P energy: -173.515 bonds (distance) P-C4' energy: -171.418 flat angles C4'-P-C4' energy: -190.464 flat angles P-C4'-P energy: -121.793 tors. eta vs tors. theta energy: -213.607 Dist. restrs. and SS energy: 0.251 (S_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: 79 Temperature: 0.950000 Total energy: -2679.013822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.013822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.541473 (E_RNA) where: Base-Base interactions energy: -1840.896 where: short stacking energy: -769.441 Base-Backbone interact. energy: -3.943 local terms energy: -834.702096 where: bonds (distance) C4'-P energy: -175.040 bonds (distance) P-C4' energy: -163.847 flat angles C4'-P-C4' energy: -176.577 flat angles P-C4'-P energy: -121.561 tors. eta vs tors. theta energy: -197.677 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2543.213823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.213823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.357442 (E_RNA) where: Base-Base interactions energy: -1726.423 where: short stacking energy: -761.625 Base-Backbone interact. energy: -3.072 local terms energy: -813.862823 where: bonds (distance) C4'-P energy: -156.270 bonds (distance) P-C4' energy: -154.042 flat angles C4'-P-C4' energy: -183.125 flat angles P-C4'-P energy: -102.162 tors. eta vs tors. theta energy: -218.265 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2320.127462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.127462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.758831 (E_RNA) where: Base-Base interactions energy: -1529.576 where: short stacking energy: -703.631 Base-Backbone interact. energy: -1.674 local terms energy: -789.508950 where: bonds (distance) C4'-P energy: -147.014 bonds (distance) P-C4' energy: -163.057 flat angles C4'-P-C4' energy: -174.873 flat angles P-C4'-P energy: -112.371 tors. eta vs tors. theta energy: -192.193 Dist. restrs. and SS energy: 0.631 (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: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2151.694666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.694666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.507300 (E_RNA) where: Base-Base interactions energy: -1402.909 where: short stacking energy: -673.066 Base-Backbone interact. energy: -1.450 local terms energy: -748.148635 where: bonds (distance) C4'-P energy: -146.811 bonds (distance) P-C4' energy: -150.960 flat angles C4'-P-C4' energy: -171.296 flat angles P-C4'-P energy: -109.262 tors. eta vs tors. theta energy: -169.819 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2170.457283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.457283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.992675 (E_RNA) where: Base-Base interactions energy: -1474.693 where: short stacking energy: -653.598 Base-Backbone interact. energy: -0.938 local terms energy: -695.361443 where: bonds (distance) C4'-P energy: -121.510 bonds (distance) P-C4' energy: -142.693 flat angles C4'-P-C4' energy: -160.256 flat angles P-C4'-P energy: -102.380 tors. eta vs tors. theta energy: -168.523 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1902.465946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.465946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.213367 (E_RNA) where: Base-Base interactions energy: -1250.208 where: short stacking energy: -565.675 Base-Backbone interact. energy: 0.660 local terms energy: -654.664678 where: bonds (distance) C4'-P energy: -143.786 bonds (distance) P-C4' energy: -135.302 flat angles C4'-P-C4' energy: -154.952 flat angles P-C4'-P energy: -90.916 tors. eta vs tors. theta energy: -129.709 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1795.829042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.829042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.225167 (E_RNA) where: Base-Base interactions energy: -1193.143 where: short stacking energy: -529.772 Base-Backbone interact. energy: 1.092 local terms energy: -604.173614 where: bonds (distance) C4'-P energy: -122.656 bonds (distance) P-C4' energy: -145.786 flat angles C4'-P-C4' energy: -140.958 flat angles P-C4'-P energy: -76.672 tors. eta vs tors. theta energy: -118.103 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1475.317295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.261118 (E_RNA) where: Base-Base interactions energy: -924.245 where: short stacking energy: -434.266 Base-Backbone interact. energy: 3.967 local terms energy: -555.982862 where: bonds (distance) C4'-P energy: -138.889 bonds (distance) P-C4' energy: -123.477 flat angles C4'-P-C4' energy: -118.807 flat angles P-C4'-P energy: -89.673 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1277.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.147356 (E_RNA) where: Base-Base interactions energy: -763.386 where: short stacking energy: -404.990 Base-Backbone interact. energy: -0.285 local terms energy: -514.476792 where: bonds (distance) C4'-P energy: -120.590 bonds (distance) P-C4' energy: -141.918 flat angles C4'-P-C4' energy: -122.099 flat angles P-C4'-P energy: -68.552 tors. eta vs tors. theta energy: -61.316 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2689.971646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.971646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.580385 (E_RNA) where: Base-Base interactions energy: -1837.772 where: short stacking energy: -841.634 Base-Backbone interact. energy: 0.362 local terms energy: -853.170202 where: bonds (distance) C4'-P energy: -171.308 bonds (distance) P-C4' energy: -161.108 flat angles C4'-P-C4' energy: -187.325 flat angles P-C4'-P energy: -117.873 tors. eta vs tors. theta energy: -215.555 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2675.399529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.399529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.690018 (E_RNA) where: Base-Base interactions energy: -1831.619 where: short stacking energy: -786.304 Base-Backbone interact. energy: -1.946 local terms energy: -842.124457 where: bonds (distance) C4'-P energy: -168.255 bonds (distance) P-C4' energy: -171.840 flat angles C4'-P-C4' energy: -179.260 flat angles P-C4'-P energy: -122.193 tors. eta vs tors. theta energy: -200.577 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2493.688366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.688366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.151365 (E_RNA) where: Base-Base interactions energy: -1672.015 where: short stacking energy: -716.736 Base-Backbone interact. energy: -5.686 local terms energy: -816.449932 where: bonds (distance) C4'-P energy: -145.154 bonds (distance) P-C4' energy: -165.642 flat angles C4'-P-C4' energy: -180.359 flat angles P-C4'-P energy: -128.088 tors. eta vs tors. theta energy: -197.206 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2303.091465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.091465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.605183 (E_RNA) where: Base-Base interactions energy: -1514.686 where: short stacking energy: -716.925 Base-Backbone interact. energy: -3.600 local terms energy: -785.319904 where: bonds (distance) C4'-P energy: -146.738 bonds (distance) P-C4' energy: -163.291 flat angles C4'-P-C4' energy: -177.737 flat angles P-C4'-P energy: -109.920 tors. eta vs tors. theta energy: -187.634 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2300.334267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.334267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.473676 (E_RNA) where: Base-Base interactions energy: -1522.290 where: short stacking energy: -687.690 Base-Backbone interact. energy: -1.225 local terms energy: -776.958262 where: bonds (distance) C4'-P energy: -167.543 bonds (distance) P-C4' energy: -137.846 flat angles C4'-P-C4' energy: -169.578 flat angles P-C4'-P energy: -119.788 tors. eta vs tors. theta energy: -182.203 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2025.614953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.614953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.112131 (E_RNA) where: Base-Base interactions energy: -1328.680 where: short stacking energy: -610.234 Base-Backbone interact. energy: -0.547 local terms energy: -696.884799 where: bonds (distance) C4'-P energy: -126.329 bonds (distance) P-C4' energy: -155.590 flat angles C4'-P-C4' energy: -170.258 flat angles P-C4'-P energy: -99.610 tors. eta vs tors. theta energy: -145.097 Dist. restrs. and SS energy: 0.497 (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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1922.829648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.829648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.824823 (E_RNA) where: Base-Base interactions energy: -1255.504 where: short stacking energy: -567.330 Base-Backbone interact. energy: -2.732 local terms energy: -665.588535 where: bonds (distance) C4'-P energy: -132.850 bonds (distance) P-C4' energy: -134.535 flat angles C4'-P-C4' energy: -163.538 flat angles P-C4'-P energy: -112.319 tors. eta vs tors. theta energy: -122.346 Dist. restrs. and SS energy: 0.995 (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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1820.782723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.782723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.273942 (E_RNA) where: Base-Base interactions energy: -1199.732 where: short stacking energy: -536.402 Base-Backbone interact. energy: -0.891 local terms energy: -620.651628 where: bonds (distance) C4'-P energy: -121.195 bonds (distance) P-C4' energy: -136.403 flat angles C4'-P-C4' energy: -160.705 flat angles P-C4'-P energy: -69.691 tors. eta vs tors. theta energy: -132.658 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1454.332915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.332915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.221025 (E_RNA) where: Base-Base interactions energy: -894.325 where: short stacking energy: -417.292 Base-Backbone interact. energy: -0.939 local terms energy: -559.957431 where: bonds (distance) C4'-P energy: -139.320 bonds (distance) P-C4' energy: -142.600 flat angles C4'-P-C4' energy: -129.478 flat angles P-C4'-P energy: -89.808 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1297.290889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.290889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.683282 (E_RNA) where: Base-Base interactions energy: -786.049 where: short stacking energy: -357.931 Base-Backbone interact. energy: -3.591 local terms energy: -509.043578 where: bonds (distance) C4'-P energy: -125.883 bonds (distance) P-C4' energy: -147.528 flat angles C4'-P-C4' energy: -130.691 flat angles P-C4'-P energy: -62.086 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2719.358674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.358674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.612567 (E_RNA) where: Base-Base interactions energy: -1828.255 where: short stacking energy: -827.874 Base-Backbone interact. energy: -1.101 local terms energy: -890.255953 where: bonds (distance) C4'-P energy: -153.160 bonds (distance) P-C4' energy: -177.683 flat angles C4'-P-C4' energy: -196.710 flat angles P-C4'-P energy: -131.936 tors. eta vs tors. theta energy: -230.768 Dist. restrs. and SS energy: 0.254 (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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2702.732693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.732693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.179688 (E_RNA) where: Base-Base interactions energy: -1859.600 where: short stacking energy: -838.893 Base-Backbone interact. energy: -3.152 local terms energy: -840.428324 where: bonds (distance) C4'-P energy: -159.997 bonds (distance) P-C4' energy: -159.672 flat angles C4'-P-C4' energy: -171.373 flat angles P-C4'-P energy: -131.179 tors. eta vs tors. theta energy: -218.207 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2589.456667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.456667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.951511 (E_RNA) where: Base-Base interactions energy: -1764.728 where: short stacking energy: -809.520 Base-Backbone interact. energy: -2.699 local terms energy: -822.524797 where: bonds (distance) C4'-P energy: -146.214 bonds (distance) P-C4' energy: -156.291 flat angles C4'-P-C4' energy: -181.346 flat angles P-C4'-P energy: -121.129 tors. eta vs tors. theta energy: -217.545 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2415.002708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.002708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.238018 (E_RNA) where: Base-Base interactions energy: -1609.610 where: short stacking energy: -726.339 Base-Backbone interact. energy: -2.798 local terms energy: -802.829868 where: bonds (distance) C4'-P energy: -160.136 bonds (distance) P-C4' energy: -153.926 flat angles C4'-P-C4' energy: -185.998 flat angles P-C4'-P energy: -114.349 tors. eta vs tors. theta energy: -188.420 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2206.064113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.064113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.247640 (E_RNA) where: Base-Base interactions energy: -1479.423 where: short stacking energy: -712.278 Base-Backbone interact. energy: 3.052 local terms energy: -730.876872 where: bonds (distance) C4'-P energy: -138.988 bonds (distance) P-C4' energy: -144.236 flat angles C4'-P-C4' energy: -162.729 flat angles P-C4'-P energy: -97.493 tors. eta vs tors. theta energy: -187.431 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2113.664805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.664805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.386003 (E_RNA) where: Base-Base interactions energy: -1397.969 where: short stacking energy: -642.554 Base-Backbone interact. energy: 1.959 local terms energy: -718.375445 where: bonds (distance) C4'-P energy: -132.411 bonds (distance) P-C4' energy: -150.431 flat angles C4'-P-C4' energy: -155.772 flat angles P-C4'-P energy: -108.093 tors. eta vs tors. theta energy: -171.668 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1949.199585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.199585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.287958 (E_RNA) where: Base-Base interactions energy: -1247.391 where: short stacking energy: -608.645 Base-Backbone interact. energy: 0.380 local terms energy: -703.277567 where: bonds (distance) C4'-P energy: -135.302 bonds (distance) P-C4' energy: -156.358 flat angles C4'-P-C4' energy: -160.163 flat angles P-C4'-P energy: -112.063 tors. eta vs tors. theta energy: -139.392 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1771.445350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.445350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.912210 (E_RNA) where: Base-Base interactions energy: -1154.370 where: short stacking energy: -510.806 Base-Backbone interact. energy: -2.200 local terms energy: -616.342114 where: bonds (distance) C4'-P energy: -124.233 bonds (distance) P-C4' energy: -141.134 flat angles C4'-P-C4' energy: -153.178 flat angles P-C4'-P energy: -87.407 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1437.208767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.208767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.263529 (E_RNA) where: Base-Base interactions energy: -897.977 where: short stacking energy: -434.960 Base-Backbone interact. energy: -3.043 local terms energy: -537.244382 where: bonds (distance) C4'-P energy: -107.522 bonds (distance) P-C4' energy: -140.910 flat angles C4'-P-C4' energy: -151.266 flat angles P-C4'-P energy: -77.707 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1370.550436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.550436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.647400 (E_RNA) where: Base-Base interactions energy: -850.777 where: short stacking energy: -404.646 Base-Backbone interact. energy: 1.284 local terms energy: -524.154771 where: bonds (distance) C4'-P energy: -124.301 bonds (distance) P-C4' energy: -136.156 flat angles C4'-P-C4' energy: -137.940 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2748.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.946072 (E_RNA) where: Base-Base interactions energy: -1867.108 where: short stacking energy: -875.924 Base-Backbone interact. energy: -2.506 local terms energy: -879.332541 where: bonds (distance) C4'-P energy: -163.479 bonds (distance) P-C4' energy: -163.849 flat angles C4'-P-C4' energy: -189.376 flat angles P-C4'-P energy: -133.080 tors. eta vs tors. theta energy: -229.548 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2663.402939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.402939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.784504 (E_RNA) where: Base-Base interactions energy: -1796.637 where: short stacking energy: -805.213 Base-Backbone interact. energy: -3.705 local terms energy: -863.442836 where: bonds (distance) C4'-P energy: -161.832 bonds (distance) P-C4' energy: -173.886 flat angles C4'-P-C4' energy: -183.113 flat angles P-C4'-P energy: -131.965 tors. eta vs tors. theta energy: -212.647 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2565.318150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.318150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.012704 (E_RNA) where: Base-Base interactions energy: -1766.109 where: short stacking energy: -797.157 Base-Backbone interact. energy: 1.313 local terms energy: -801.216901 where: bonds (distance) C4'-P energy: -142.778 bonds (distance) P-C4' energy: -168.442 flat angles C4'-P-C4' energy: -175.228 flat angles P-C4'-P energy: -111.204 tors. eta vs tors. theta energy: -203.564 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2483.813153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.813153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.527118 (E_RNA) where: Base-Base interactions energy: -1679.447 where: short stacking energy: -757.943 Base-Backbone interact. energy: -1.961 local terms energy: -803.119236 where: bonds (distance) C4'-P energy: -152.758 bonds (distance) P-C4' energy: -162.045 flat angles C4'-P-C4' energy: -180.975 flat angles P-C4'-P energy: -110.923 tors. eta vs tors. theta energy: -196.417 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2224.042554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.042554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.696550 (E_RNA) where: Base-Base interactions energy: -1482.954 where: short stacking energy: -709.593 Base-Backbone interact. energy: -4.924 local terms energy: -736.819019 where: bonds (distance) C4'-P energy: -129.375 bonds (distance) P-C4' energy: -149.457 flat angles C4'-P-C4' energy: -165.360 flat angles P-C4'-P energy: -102.637 tors. eta vs tors. theta energy: -189.989 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2180.821336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.821336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.391450 (E_RNA) where: Base-Base interactions energy: -1440.459 where: short stacking energy: -669.149 Base-Backbone interact. energy: -2.575 local terms energy: -738.357640 where: bonds (distance) C4'-P energy: -151.891 bonds (distance) P-C4' energy: -151.376 flat angles C4'-P-C4' energy: -156.318 flat angles P-C4'-P energy: -115.684 tors. eta vs tors. theta energy: -163.089 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1973.122966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.122966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.265302 (E_RNA) where: Base-Base interactions energy: -1283.742 where: short stacking energy: -629.889 Base-Backbone interact. energy: -4.726 local terms energy: -684.797378 where: bonds (distance) C4'-P energy: -141.569 bonds (distance) P-C4' energy: -140.552 flat angles C4'-P-C4' energy: -147.462 flat angles P-C4'-P energy: -95.470 tors. eta vs tors. theta energy: -159.745 Dist. restrs. and SS energy: 0.142 (S_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: 82 Temperature: 1.250000 Total energy: -1744.968053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.968053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.819513 (E_RNA) where: Base-Base interactions energy: -1150.539 where: short stacking energy: -517.292 Base-Backbone interact. energy: -0.926 local terms energy: -594.354104 where: bonds (distance) C4'-P energy: -119.087 bonds (distance) P-C4' energy: -133.346 flat angles C4'-P-C4' energy: -140.569 flat angles P-C4'-P energy: -89.566 tors. eta vs tors. theta energy: -111.786 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1512.876484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.876484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.271194 (E_RNA) where: Base-Base interactions energy: -948.468 where: short stacking energy: -407.554 Base-Backbone interact. energy: 1.013 local terms energy: -565.816282 where: bonds (distance) C4'-P energy: -138.990 bonds (distance) P-C4' energy: -143.289 flat angles C4'-P-C4' energy: -138.117 flat angles P-C4'-P energy: -77.715 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1320.933667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.933667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.450162 (E_RNA) where: Base-Base interactions energy: -815.534 where: short stacking energy: -379.306 Base-Backbone interact. energy: -5.693 local terms energy: -500.222797 where: bonds (distance) C4'-P energy: -131.749 bonds (distance) P-C4' energy: -110.901 flat angles C4'-P-C4' energy: -131.149 flat angles P-C4'-P energy: -78.270 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2749.681657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.681657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.882415 (E_RNA) where: Base-Base interactions energy: -1873.059 where: short stacking energy: -849.922 Base-Backbone interact. energy: -1.236 local terms energy: -875.586762 where: bonds (distance) C4'-P energy: -160.009 bonds (distance) P-C4' energy: -176.027 flat angles C4'-P-C4' energy: -188.940 flat angles P-C4'-P energy: -133.838 tors. eta vs tors. theta energy: -216.771 Dist. restrs. and SS energy: 0.201 (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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2643.342528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.342528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.841331 (E_RNA) where: Base-Base interactions energy: -1806.174 where: short stacking energy: -808.923 Base-Backbone interact. energy: -3.409 local terms energy: -834.257614 where: bonds (distance) C4'-P energy: -160.111 bonds (distance) P-C4' energy: -149.973 flat angles C4'-P-C4' energy: -178.571 flat angles P-C4'-P energy: -136.097 tors. eta vs tors. theta energy: -209.506 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2547.971850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.971850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.388888 (E_RNA) where: Base-Base interactions energy: -1731.396 where: short stacking energy: -806.385 Base-Backbone interact. energy: -1.666 local terms energy: -815.327623 where: bonds (distance) C4'-P energy: -151.514 bonds (distance) P-C4' energy: -155.773 flat angles C4'-P-C4' energy: -181.069 flat angles P-C4'-P energy: -116.750 tors. eta vs tors. theta energy: -210.221 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2522.225168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.225168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.686888 (E_RNA) where: Base-Base interactions energy: -1723.598 where: short stacking energy: -766.700 Base-Backbone interact. energy: 0.414 local terms energy: -799.502875 where: bonds (distance) C4'-P energy: -153.381 bonds (distance) P-C4' energy: -149.596 flat angles C4'-P-C4' energy: -179.041 flat angles P-C4'-P energy: -100.536 tors. eta vs tors. theta energy: -216.948 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2166.660811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.660811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.968321 (E_RNA) where: Base-Base interactions energy: -1457.390 where: short stacking energy: -683.746 Base-Backbone interact. energy: 2.458 local terms energy: -712.036454 where: bonds (distance) C4'-P energy: -120.280 bonds (distance) P-C4' energy: -133.889 flat angles C4'-P-C4' energy: -173.264 flat angles P-C4'-P energy: -99.792 tors. eta vs tors. theta energy: -184.811 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2075.549218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.549218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.676408 (E_RNA) where: Base-Base interactions energy: -1388.011 where: short stacking energy: -606.629 Base-Backbone interact. energy: 2.652 local terms energy: -691.318120 where: bonds (distance) C4'-P energy: -144.557 bonds (distance) P-C4' energy: -150.651 flat angles C4'-P-C4' energy: -144.952 flat angles P-C4'-P energy: -106.828 tors. eta vs tors. theta energy: -144.330 Dist. restrs. and SS energy: 1.127 (S_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: 83 Temperature: 1.200000 Total energy: -1929.076011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.076011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.230001 (E_RNA) where: Base-Base interactions energy: -1236.945 where: short stacking energy: -600.699 Base-Backbone interact. energy: -4.057 local terms energy: -690.227649 where: bonds (distance) C4'-P energy: -142.923 bonds (distance) P-C4' energy: -143.367 flat angles C4'-P-C4' energy: -158.792 flat angles P-C4'-P energy: -106.013 tors. eta vs tors. theta energy: -139.133 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1799.791581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.791581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.684460 (E_RNA) where: Base-Base interactions energy: -1202.718 where: short stacking energy: -523.802 Base-Backbone interact. energy: -1.715 local terms energy: -596.251266 where: bonds (distance) C4'-P energy: -128.988 bonds (distance) P-C4' energy: -132.463 flat angles C4'-P-C4' energy: -146.138 flat angles P-C4'-P energy: -100.992 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1522.731387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.731387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.166633 (E_RNA) where: Base-Base interactions energy: -973.788 where: short stacking energy: -449.314 Base-Backbone interact. energy: 2.636 local terms energy: -552.015248 where: bonds (distance) C4'-P energy: -132.872 bonds (distance) P-C4' energy: -128.044 flat angles C4'-P-C4' energy: -138.739 flat angles P-C4'-P energy: -84.333 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1335.125957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.125957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.337086 (E_RNA) where: Base-Base interactions energy: -834.271 where: short stacking energy: -417.275 Base-Backbone interact. energy: 0.507 local terms energy: -504.573042 where: bonds (distance) C4'-P energy: -117.527 bonds (distance) P-C4' energy: -117.715 flat angles C4'-P-C4' energy: -129.815 flat angles P-C4'-P energy: -84.690 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2728.290746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.290746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.701252 (E_RNA) where: Base-Base interactions energy: -1869.959 where: short stacking energy: -823.682 Base-Backbone interact. energy: -2.383 local terms energy: -856.359318 where: bonds (distance) C4'-P energy: -157.550 bonds (distance) P-C4' energy: -158.786 flat angles C4'-P-C4' energy: -192.489 flat angles P-C4'-P energy: -127.929 tors. eta vs tors. theta energy: -219.606 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2690.684109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.684109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.502582 (E_RNA) where: Base-Base interactions energy: -1817.618 where: short stacking energy: -787.392 Base-Backbone interact. energy: -4.101 local terms energy: -869.783940 where: bonds (distance) C4'-P energy: -168.231 bonds (distance) P-C4' energy: -174.480 flat angles C4'-P-C4' energy: -178.290 flat angles P-C4'-P energy: -125.687 tors. eta vs tors. theta energy: -223.097 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2559.944418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.944418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.325062 (E_RNA) where: Base-Base interactions energy: -1723.924 where: short stacking energy: -764.252 Base-Backbone interact. energy: -2.953 local terms energy: -833.448795 where: bonds (distance) C4'-P energy: -170.751 bonds (distance) P-C4' energy: -173.841 flat angles C4'-P-C4' energy: -162.050 flat angles P-C4'-P energy: -113.549 tors. eta vs tors. theta energy: -213.258 Dist. restrs. and SS energy: 0.381 (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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2513.433215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.433215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.474383 (E_RNA) where: Base-Base interactions energy: -1718.083 where: short stacking energy: -759.809 Base-Backbone interact. energy: -1.182 local terms energy: -795.209542 where: bonds (distance) C4'-P energy: -149.740 bonds (distance) P-C4' energy: -149.221 flat angles C4'-P-C4' energy: -182.246 flat angles P-C4'-P energy: -113.623 tors. eta vs tors. theta energy: -200.380 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2172.102396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.102396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.567753 (E_RNA) where: Base-Base interactions energy: -1429.257 where: short stacking energy: -667.386 Base-Backbone interact. energy: -4.339 local terms energy: -738.972513 where: bonds (distance) C4'-P energy: -140.085 bonds (distance) P-C4' energy: -170.643 flat angles C4'-P-C4' energy: -171.142 flat angles P-C4'-P energy: -109.643 tors. eta vs tors. theta energy: -147.459 Dist. restrs. and SS energy: 0.465 (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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2095.086082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.086082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.584996 (E_RNA) where: Base-Base interactions energy: -1394.270 where: short stacking energy: -646.367 Base-Backbone interact. energy: -3.953 local terms energy: -697.361735 where: bonds (distance) C4'-P energy: -128.664 bonds (distance) P-C4' energy: -138.416 flat angles C4'-P-C4' energy: -179.572 flat angles P-C4'-P energy: -100.682 tors. eta vs tors. theta energy: -150.028 Dist. restrs. and SS energy: 0.499 (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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1976.058758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.058758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.420877 (E_RNA) where: Base-Base interactions energy: -1289.261 where: short stacking energy: -607.588 Base-Backbone interact. energy: -2.514 local terms energy: -687.645356 where: bonds (distance) C4'-P energy: -136.491 bonds (distance) P-C4' energy: -135.707 flat angles C4'-P-C4' energy: -156.091 flat angles P-C4'-P energy: -110.097 tors. eta vs tors. theta energy: -149.260 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1747.454566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.454566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.154273 (E_RNA) where: Base-Base interactions energy: -1137.593 where: short stacking energy: -502.406 Base-Backbone interact. energy: 4.490 local terms energy: -616.051501 where: bonds (distance) C4'-P energy: -150.665 bonds (distance) P-C4' energy: -147.286 flat angles C4'-P-C4' energy: -154.015 flat angles P-C4'-P energy: -79.730 tors. eta vs tors. theta energy: -84.356 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1509.375472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.375472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.142363 (E_RNA) where: Base-Base interactions energy: -938.478 where: short stacking energy: -445.692 Base-Backbone interact. energy: -1.545 local terms energy: -570.118858 where: bonds (distance) C4'-P energy: -140.390 bonds (distance) P-C4' energy: -150.395 flat angles C4'-P-C4' energy: -131.442 flat angles P-C4'-P energy: -89.162 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1323.980894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.413589 (E_RNA) where: Base-Base interactions energy: -853.468 where: short stacking energy: -384.910 Base-Backbone interact. energy: 5.408 local terms energy: -476.353381 where: bonds (distance) C4'-P energy: -129.182 bonds (distance) P-C4' energy: -127.592 flat angles C4'-P-C4' energy: -115.158 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2761.025887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.025887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.599777 (E_RNA) where: Base-Base interactions energy: -1911.682 where: short stacking energy: -865.809 Base-Backbone interact. energy: -2.329 local terms energy: -847.589188 where: bonds (distance) C4'-P energy: -168.781 bonds (distance) P-C4' energy: -161.848 flat angles C4'-P-C4' energy: -173.721 flat angles P-C4'-P energy: -128.748 tors. eta vs tors. theta energy: -214.491 Dist. restrs. and SS energy: 0.574 (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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2636.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.234232 (E_RNA) where: Base-Base interactions energy: -1811.795 where: short stacking energy: -788.752 Base-Backbone interact. energy: -4.128 local terms energy: -820.311299 where: bonds (distance) C4'-P energy: -144.693 bonds (distance) P-C4' energy: -159.780 flat angles C4'-P-C4' energy: -178.611 flat angles P-C4'-P energy: -130.095 tors. eta vs tors. theta energy: -207.132 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2572.642213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.642213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.872909 (E_RNA) where: Base-Base interactions energy: -1732.225 where: short stacking energy: -760.252 Base-Backbone interact. energy: -5.821 local terms energy: -834.826633 where: bonds (distance) C4'-P energy: -148.715 bonds (distance) P-C4' energy: -167.210 flat angles C4'-P-C4' energy: -196.110 flat angles P-C4'-P energy: -114.679 tors. eta vs tors. theta energy: -208.113 Dist. restrs. and SS energy: 0.231 (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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2519.567094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.567094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.071338 (E_RNA) where: Base-Base interactions energy: -1724.259 where: short stacking energy: -736.350 Base-Backbone interact. energy: -4.121 local terms energy: -791.690899 where: bonds (distance) C4'-P energy: -142.692 bonds (distance) P-C4' energy: -150.245 flat angles C4'-P-C4' energy: -180.466 flat angles P-C4'-P energy: -118.281 tors. eta vs tors. theta energy: -200.006 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2213.429894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.429894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.298687 (E_RNA) where: Base-Base interactions energy: -1469.662 where: short stacking energy: -668.386 Base-Backbone interact. energy: -6.395 local terms energy: -738.242305 where: bonds (distance) C4'-P energy: -152.824 bonds (distance) P-C4' energy: -151.377 flat angles C4'-P-C4' energy: -156.568 flat angles P-C4'-P energy: -111.445 tors. eta vs tors. theta energy: -166.029 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2096.258519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.258519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.019213 (E_RNA) where: Base-Base interactions energy: -1352.327 where: short stacking energy: -616.468 Base-Backbone interact. energy: -2.099 local terms energy: -742.593544 where: bonds (distance) C4'-P energy: -162.770 bonds (distance) P-C4' energy: -141.448 flat angles C4'-P-C4' energy: -172.754 flat angles P-C4'-P energy: -97.540 tors. eta vs tors. theta energy: -168.083 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1912.003253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.003253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.734693 (E_RNA) where: Base-Base interactions energy: -1246.270 where: short stacking energy: -567.998 Base-Backbone interact. energy: -1.627 local terms energy: -664.837204 where: bonds (distance) C4'-P energy: -143.600 bonds (distance) P-C4' energy: -129.408 flat angles C4'-P-C4' energy: -158.165 flat angles P-C4'-P energy: -91.355 tors. eta vs tors. theta energy: -142.310 Dist. restrs. and SS energy: 0.731 (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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1730.309088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.309088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.824996 (E_RNA) where: Base-Base interactions energy: -1119.410 where: short stacking energy: -460.801 Base-Backbone interact. energy: 8.769 local terms energy: -620.184753 where: bonds (distance) C4'-P energy: -142.347 bonds (distance) P-C4' energy: -138.953 flat angles C4'-P-C4' energy: -149.301 flat angles P-C4'-P energy: -88.831 tors. eta vs tors. theta energy: -100.752 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1543.592615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.592615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.485919 (E_RNA) where: Base-Base interactions energy: -939.509 where: short stacking energy: -434.259 Base-Backbone interact. energy: -1.131 local terms energy: -606.845554 where: bonds (distance) C4'-P energy: -144.475 bonds (distance) P-C4' energy: -144.277 flat angles C4'-P-C4' energy: -136.802 flat angles P-C4'-P energy: -84.343 tors. eta vs tors. theta energy: -96.948 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1377.747557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.747557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.503507 (E_RNA) where: Base-Base interactions energy: -861.853 where: short stacking energy: -408.330 Base-Backbone interact. energy: 2.027 local terms energy: -518.677602 where: bonds (distance) C4'-P energy: -117.885 bonds (distance) P-C4' energy: -130.903 flat angles C4'-P-C4' energy: -129.342 flat angles P-C4'-P energy: -89.120 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2708.795601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.795601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.324321 (E_RNA) where: Base-Base interactions energy: -1887.885 where: short stacking energy: -847.948 Base-Backbone interact. energy: -0.987 local terms energy: -820.452464 where: bonds (distance) C4'-P energy: -160.651 bonds (distance) P-C4' energy: -169.476 flat angles C4'-P-C4' energy: -173.303 flat angles P-C4'-P energy: -114.704 tors. eta vs tors. theta energy: -202.318 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2720.062293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.062293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.297154 (E_RNA) where: Base-Base interactions energy: -1861.035 where: short stacking energy: -837.218 Base-Backbone interact. energy: 0.893 local terms energy: -860.154344 where: bonds (distance) C4'-P energy: -166.854 bonds (distance) P-C4' energy: -162.988 flat angles C4'-P-C4' energy: -183.568 flat angles P-C4'-P energy: -115.087 tors. eta vs tors. theta energy: -231.658 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2637.204789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.204789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.068010 (E_RNA) where: Base-Base interactions energy: -1807.859 where: short stacking energy: -820.406 Base-Backbone interact. energy: -0.235 local terms energy: -829.974392 where: bonds (distance) C4'-P energy: -149.290 bonds (distance) P-C4' energy: -166.040 flat angles C4'-P-C4' energy: -173.980 flat angles P-C4'-P energy: -117.821 tors. eta vs tors. theta energy: -222.844 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2499.141635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.141635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.681947 (E_RNA) where: Base-Base interactions energy: -1730.587 where: short stacking energy: -745.994 Base-Backbone interact. energy: 1.946 local terms energy: -771.040677 where: bonds (distance) C4'-P energy: -147.835 bonds (distance) P-C4' energy: -136.828 flat angles C4'-P-C4' energy: -177.975 flat angles P-C4'-P energy: -117.462 tors. eta vs tors. theta energy: -190.940 Dist. restrs. and SS energy: 0.540 (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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2190.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.577860 (E_RNA) where: Base-Base interactions energy: -1459.210 where: short stacking energy: -666.449 Base-Backbone interact. energy: -2.664 local terms energy: -728.703141 where: bonds (distance) C4'-P energy: -145.440 bonds (distance) P-C4' energy: -133.663 flat angles C4'-P-C4' energy: -177.547 flat angles P-C4'-P energy: -110.023 tors. eta vs tors. theta energy: -162.031 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2151.164439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.164439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.419356 (E_RNA) where: Base-Base interactions energy: -1426.552 where: short stacking energy: -638.526 Base-Backbone interact. energy: -0.925 local terms energy: -723.941858 where: bonds (distance) C4'-P energy: -157.846 bonds (distance) P-C4' energy: -120.759 flat angles C4'-P-C4' energy: -163.147 flat angles P-C4'-P energy: -118.489 tors. eta vs tors. theta energy: -163.701 Dist. restrs. and SS energy: 0.255 (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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1854.169895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.169895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.074173 (E_RNA) where: Base-Base interactions energy: -1236.589 where: short stacking energy: -575.486 Base-Backbone interact. energy: 7.366 local terms energy: -625.851317 where: bonds (distance) C4'-P energy: -132.579 bonds (distance) P-C4' energy: -132.622 flat angles C4'-P-C4' energy: -133.007 flat angles P-C4'-P energy: -84.959 tors. eta vs tors. theta energy: -142.685 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1723.046866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.046866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.478132 (E_RNA) where: Base-Base interactions energy: -1128.696 where: short stacking energy: -508.320 Base-Backbone interact. energy: 3.929 local terms energy: -598.711696 where: bonds (distance) C4'-P energy: -129.030 bonds (distance) P-C4' energy: -139.185 flat angles C4'-P-C4' energy: -143.554 flat angles P-C4'-P energy: -85.199 tors. eta vs tors. theta energy: -101.745 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1536.680570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.680570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.066137 (E_RNA) where: Base-Base interactions energy: -1023.363 where: short stacking energy: -464.741 Base-Backbone interact. energy: 3.173 local terms energy: -517.875637 where: bonds (distance) C4'-P energy: -124.009 bonds (distance) P-C4' energy: -107.492 flat angles C4'-P-C4' energy: -130.065 flat angles P-C4'-P energy: -81.430 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1353.751813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.751813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.630437 (E_RNA) where: Base-Base interactions energy: -841.661 where: short stacking energy: -395.819 Base-Backbone interact. energy: 2.564 local terms energy: -515.533450 where: bonds (distance) C4'-P energy: -119.590 bonds (distance) P-C4' energy: -120.147 flat angles C4'-P-C4' energy: -144.635 flat angles P-C4'-P energy: -71.675 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2758.875919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.875919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.079326 (E_RNA) where: Base-Base interactions energy: -1884.989 where: short stacking energy: -862.337 Base-Backbone interact. energy: -3.920 local terms energy: -870.170148 where: bonds (distance) C4'-P energy: -167.359 bonds (distance) P-C4' energy: -165.096 flat angles C4'-P-C4' energy: -194.256 flat angles P-C4'-P energy: -119.696 tors. eta vs tors. theta energy: -223.763 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2710.851776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.851776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.388411 (E_RNA) where: Base-Base interactions energy: -1880.394 where: short stacking energy: -840.058 Base-Backbone interact. energy: -0.779 local terms energy: -830.215510 where: bonds (distance) C4'-P energy: -152.906 bonds (distance) P-C4' energy: -145.579 flat angles C4'-P-C4' energy: -177.167 flat angles P-C4'-P energy: -126.805 tors. eta vs tors. theta energy: -227.759 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2659.987086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.987086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.484914 (E_RNA) where: Base-Base interactions energy: -1825.845 where: short stacking energy: -840.180 Base-Backbone interact. energy: 2.457 local terms energy: -837.097132 where: bonds (distance) C4'-P energy: -158.876 bonds (distance) P-C4' energy: -144.322 flat angles C4'-P-C4' energy: -182.940 flat angles P-C4'-P energy: -123.055 tors. eta vs tors. theta energy: -227.903 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2515.352215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.352215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.710451 (E_RNA) where: Base-Base interactions energy: -1733.200 where: short stacking energy: -775.893 Base-Backbone interact. energy: 2.402 local terms energy: -784.912765 where: bonds (distance) C4'-P energy: -164.191 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -170.299 flat angles P-C4'-P energy: -111.603 tors. eta vs tors. theta energy: -202.105 Dist. restrs. and SS energy: 0.358 (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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2174.944640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.944640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.611098 (E_RNA) where: Base-Base interactions energy: -1450.850 where: short stacking energy: -675.678 Base-Backbone interact. energy: -1.028 local terms energy: -723.733416 where: bonds (distance) C4'-P energy: -141.643 bonds (distance) P-C4' energy: -162.576 flat angles C4'-P-C4' energy: -159.630 flat angles P-C4'-P energy: -99.120 tors. eta vs tors. theta energy: -160.765 Dist. restrs. and SS energy: 0.666 (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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2078.341293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.341293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.651643 (E_RNA) where: Base-Base interactions energy: -1358.325 where: short stacking energy: -645.737 Base-Backbone interact. energy: -2.259 local terms energy: -718.068340 where: bonds (distance) C4'-P energy: -140.039 bonds (distance) P-C4' energy: -139.048 flat angles C4'-P-C4' energy: -170.145 flat angles P-C4'-P energy: -106.430 tors. eta vs tors. theta energy: -162.407 Dist. restrs. and SS energy: 0.310 (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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1900.957762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.957762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.466522 (E_RNA) where: Base-Base interactions energy: -1244.422 where: short stacking energy: -594.710 Base-Backbone interact. energy: -1.020 local terms energy: -657.024177 where: bonds (distance) C4'-P energy: -120.185 bonds (distance) P-C4' energy: -147.614 flat angles C4'-P-C4' energy: -152.310 flat angles P-C4'-P energy: -91.527 tors. eta vs tors. theta energy: -145.389 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1752.789323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.789323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.731897 (E_RNA) where: Base-Base interactions energy: -1153.041 where: short stacking energy: -513.963 Base-Backbone interact. energy: -2.591 local terms energy: -598.099482 where: bonds (distance) C4'-P energy: -132.876 bonds (distance) P-C4' energy: -123.538 flat angles C4'-P-C4' energy: -147.125 flat angles P-C4'-P energy: -87.272 tors. eta vs tors. theta energy: -107.290 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1536.001215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.001215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.534324 (E_RNA) where: Base-Base interactions energy: -979.629 where: short stacking energy: -450.503 Base-Backbone interact. energy: -2.952 local terms energy: -553.952480 where: bonds (distance) C4'-P energy: -109.316 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -147.665 flat angles P-C4'-P energy: -93.507 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1286.718322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.718322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.469941 (E_RNA) where: Base-Base interactions energy: -752.787 where: short stacking energy: -376.658 Base-Backbone interact. energy: -2.434 local terms energy: -532.249080 where: bonds (distance) C4'-P energy: -125.980 bonds (distance) P-C4' energy: -139.038 flat angles C4'-P-C4' energy: -137.447 flat angles P-C4'-P energy: -73.215 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2813.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.510714 (E_RNA) where: Base-Base interactions energy: -1912.729 where: short stacking energy: -847.668 Base-Backbone interact. energy: -4.531 local terms energy: -896.251096 where: bonds (distance) C4'-P energy: -176.016 bonds (distance) P-C4' energy: -172.191 flat angles C4'-P-C4' energy: -182.337 flat angles P-C4'-P energy: -142.043 tors. eta vs tors. theta energy: -223.665 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2704.888426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.888426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.241478 (E_RNA) where: Base-Base interactions energy: -1840.582 where: short stacking energy: -822.449 Base-Backbone interact. energy: -6.618 local terms energy: -858.040888 where: bonds (distance) C4'-P energy: -160.591 bonds (distance) P-C4' energy: -165.138 flat angles C4'-P-C4' energy: -203.104 flat angles P-C4'-P energy: -114.200 tors. eta vs tors. theta energy: -215.008 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2603.854195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.854195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.100179 (E_RNA) where: Base-Base interactions energy: -1780.246 where: short stacking energy: -785.718 Base-Backbone interact. energy: -6.573 local terms energy: -817.280745 where: bonds (distance) C4'-P energy: -159.224 bonds (distance) P-C4' energy: -170.428 flat angles C4'-P-C4' energy: -155.270 flat angles P-C4'-P energy: -120.984 tors. eta vs tors. theta energy: -211.374 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2477.535318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.535318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.828999 (E_RNA) where: Base-Base interactions energy: -1720.144 where: short stacking energy: -768.616 Base-Backbone interact. energy: 0.377 local terms energy: -758.061290 where: bonds (distance) C4'-P energy: -145.530 bonds (distance) P-C4' energy: -141.111 flat angles C4'-P-C4' energy: -166.600 flat angles P-C4'-P energy: -104.582 tors. eta vs tors. theta energy: -200.238 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2179.523414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.523414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.781719 (E_RNA) where: Base-Base interactions energy: -1409.000 where: short stacking energy: -679.866 Base-Backbone interact. energy: -1.639 local terms energy: -769.142855 where: bonds (distance) C4'-P energy: -141.604 bonds (distance) P-C4' energy: -166.904 flat angles C4'-P-C4' energy: -174.468 flat angles P-C4'-P energy: -114.824 tors. eta vs tors. theta energy: -171.342 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2042.147790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.147790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.183776 (E_RNA) where: Base-Base interactions energy: -1367.033 where: short stacking energy: -629.131 Base-Backbone interact. energy: -5.221 local terms energy: -670.929575 where: bonds (distance) C4'-P energy: -137.942 bonds (distance) P-C4' energy: -117.287 flat angles C4'-P-C4' energy: -178.244 flat angles P-C4'-P energy: -91.808 tors. eta vs tors. theta energy: -145.648 Dist. restrs. and SS energy: 1.036 (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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1850.900287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.900287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.442460 (E_RNA) where: Base-Base interactions energy: -1184.567 where: short stacking energy: -582.094 Base-Backbone interact. energy: -0.426 local terms energy: -672.450165 where: bonds (distance) C4'-P energy: -136.583 bonds (distance) P-C4' energy: -150.354 flat angles C4'-P-C4' energy: -147.261 flat angles P-C4'-P energy: -102.592 tors. eta vs tors. theta energy: -135.661 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1744.510556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.510556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.457108 (E_RNA) where: Base-Base interactions energy: -1141.812 where: short stacking energy: -531.635 Base-Backbone interact. energy: -2.839 local terms energy: -600.805649 where: bonds (distance) C4'-P energy: -126.268 bonds (distance) P-C4' energy: -140.197 flat angles C4'-P-C4' energy: -146.522 flat angles P-C4'-P energy: -76.705 tors. eta vs tors. theta energy: -111.115 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1455.625424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.625424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.946517 (E_RNA) where: Base-Base interactions energy: -905.075 where: short stacking energy: -402.449 Base-Backbone interact. energy: -2.460 local terms energy: -549.410857 where: bonds (distance) C4'-P energy: -139.010 bonds (distance) P-C4' energy: -151.858 flat angles C4'-P-C4' energy: -123.836 flat angles P-C4'-P energy: -76.370 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1258.638095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.638095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.717050 (E_RNA) where: Base-Base interactions energy: -726.742 where: short stacking energy: -359.354 Base-Backbone interact. energy: -1.770 local terms energy: -531.205670 where: bonds (distance) C4'-P energy: -131.034 bonds (distance) P-C4' energy: -155.619 flat angles C4'-P-C4' energy: -107.311 flat angles P-C4'-P energy: -86.024 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2796.167847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.167847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.470928 (E_RNA) where: Base-Base interactions energy: -1905.993 where: short stacking energy: -851.245 Base-Backbone interact. energy: -5.252 local terms energy: -885.226202 where: bonds (distance) C4'-P energy: -166.836 bonds (distance) P-C4' energy: -175.743 flat angles C4'-P-C4' energy: -191.701 flat angles P-C4'-P energy: -120.650 tors. eta vs tors. theta energy: -230.297 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2662.690762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.690762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.102648 (E_RNA) where: Base-Base interactions energy: -1834.720 where: short stacking energy: -838.097 Base-Backbone interact. energy: -2.093 local terms energy: -826.289415 where: bonds (distance) C4'-P energy: -161.794 bonds (distance) P-C4' energy: -162.759 flat angles C4'-P-C4' energy: -175.105 flat angles P-C4'-P energy: -120.178 tors. eta vs tors. theta energy: -206.453 Dist. restrs. and SS energy: 0.412 (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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2684.184545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.184545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.706103 (E_RNA) where: Base-Base interactions energy: -1835.804 where: short stacking energy: -811.626 Base-Backbone interact. energy: -0.667 local terms energy: -848.235651 where: bonds (distance) C4'-P energy: -159.080 bonds (distance) P-C4' energy: -164.736 flat angles C4'-P-C4' energy: -182.213 flat angles P-C4'-P energy: -122.954 tors. eta vs tors. theta energy: -219.253 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2507.198422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.198422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.895196 (E_RNA) where: Base-Base interactions energy: -1721.194 where: short stacking energy: -781.717 Base-Backbone interact. energy: 2.390 local terms energy: -789.091426 where: bonds (distance) C4'-P energy: -139.097 bonds (distance) P-C4' energy: -153.718 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -108.859 tors. eta vs tors. theta energy: -209.552 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2168.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.608503 (E_RNA) where: Base-Base interactions energy: -1419.258 where: short stacking energy: -651.101 Base-Backbone interact. energy: -0.936 local terms energy: -749.414842 where: bonds (distance) C4'-P energy: -151.581 bonds (distance) P-C4' energy: -163.939 flat angles C4'-P-C4' energy: -162.962 flat angles P-C4'-P energy: -103.392 tors. eta vs tors. theta energy: -167.541 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1989.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.342905 (E_RNA) where: Base-Base interactions energy: -1301.636 where: short stacking energy: -601.532 Base-Backbone interact. energy: -5.047 local terms energy: -683.660036 where: bonds (distance) C4'-P energy: -159.772 bonds (distance) P-C4' energy: -129.623 flat angles C4'-P-C4' energy: -166.161 flat angles P-C4'-P energy: -97.227 tors. eta vs tors. theta energy: -130.877 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1842.542657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.542657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.218742 (E_RNA) where: Base-Base interactions energy: -1228.198 where: short stacking energy: -588.909 Base-Backbone interact. energy: 0.832 local terms energy: -620.852684 where: bonds (distance) C4'-P energy: -128.294 bonds (distance) P-C4' energy: -136.976 flat angles C4'-P-C4' energy: -147.013 flat angles P-C4'-P energy: -83.697 tors. eta vs tors. theta energy: -124.873 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1764.445830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.445830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.346930 (E_RNA) where: Base-Base interactions energy: -1162.982 where: short stacking energy: -536.450 Base-Backbone interact. energy: -2.817 local terms energy: -599.547953 where: bonds (distance) C4'-P energy: -123.452 bonds (distance) P-C4' energy: -140.887 flat angles C4'-P-C4' energy: -134.775 flat angles P-C4'-P energy: -84.712 tors. eta vs tors. theta energy: -115.722 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1447.868753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.868753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.827371 (E_RNA) where: Base-Base interactions energy: -912.845 where: short stacking energy: -443.884 Base-Backbone interact. energy: -2.182 local terms energy: -534.800594 where: bonds (distance) C4'-P energy: -133.657 bonds (distance) P-C4' energy: -119.921 flat angles C4'-P-C4' energy: -143.153 flat angles P-C4'-P energy: -70.185 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1218.230770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.230770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.414696 (E_RNA) where: Base-Base interactions energy: -681.891 where: short stacking energy: -336.265 Base-Backbone interact. energy: -1.818 local terms energy: -535.705772 where: bonds (distance) C4'-P energy: -119.913 bonds (distance) P-C4' energy: -164.346 flat angles C4'-P-C4' energy: -148.947 flat angles P-C4'-P energy: -74.821 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2837.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.735533 (E_RNA) where: Base-Base interactions energy: -1938.779 where: short stacking energy: -857.775 Base-Backbone interact. energy: -3.615 local terms energy: -895.341535 where: bonds (distance) C4'-P energy: -173.478 bonds (distance) P-C4' energy: -163.013 flat angles C4'-P-C4' energy: -187.822 flat angles P-C4'-P energy: -122.551 tors. eta vs tors. theta energy: -248.477 Dist. restrs. and SS energy: 0.179 (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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2675.314288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.314288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.800150 (E_RNA) where: Base-Base interactions energy: -1847.683 where: short stacking energy: -834.554 Base-Backbone interact. energy: -3.999 local terms energy: -824.118138 where: bonds (distance) C4'-P energy: -158.574 bonds (distance) P-C4' energy: -163.494 flat angles C4'-P-C4' energy: -180.773 flat angles P-C4'-P energy: -117.967 tors. eta vs tors. theta energy: -203.311 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2639.370585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.370585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.744784 (E_RNA) where: Base-Base interactions energy: -1806.438 where: short stacking energy: -783.328 Base-Backbone interact. energy: -1.396 local terms energy: -831.910575 where: bonds (distance) C4'-P energy: -152.776 bonds (distance) P-C4' energy: -163.832 flat angles C4'-P-C4' energy: -183.844 flat angles P-C4'-P energy: -119.282 tors. eta vs tors. theta energy: -212.177 Dist. restrs. and SS energy: 0.374 (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: 90 Temperature: 1.050000 Total energy: -2538.935367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.935367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.027579 (E_RNA) where: Base-Base interactions energy: -1731.290 where: short stacking energy: -799.416 Base-Backbone interact. energy: -1.050 local terms energy: -807.688244 where: bonds (distance) C4'-P energy: -158.467 bonds (distance) P-C4' energy: -147.751 flat angles C4'-P-C4' energy: -172.908 flat angles P-C4'-P energy: -122.783 tors. eta vs tors. theta energy: -205.779 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2140.953511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.953511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.541499 (E_RNA) where: Base-Base interactions energy: -1436.738 where: short stacking energy: -668.975 Base-Backbone interact. energy: 0.767 local terms energy: -705.570922 where: bonds (distance) C4'-P energy: -153.038 bonds (distance) P-C4' energy: -131.742 flat angles C4'-P-C4' energy: -141.200 flat angles P-C4'-P energy: -108.400 tors. eta vs tors. theta energy: -171.191 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2015.995700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.995700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.453660 (E_RNA) where: Base-Base interactions energy: -1330.636 where: short stacking energy: -612.395 Base-Backbone interact. energy: 1.059 local terms energy: -686.876850 where: bonds (distance) C4'-P energy: -132.382 bonds (distance) P-C4' energy: -136.242 flat angles C4'-P-C4' energy: -160.965 flat angles P-C4'-P energy: -115.278 tors. eta vs tors. theta energy: -142.010 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1923.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.474627 (E_RNA) where: Base-Base interactions energy: -1270.510 where: short stacking energy: -598.783 Base-Backbone interact. energy: -1.777 local terms energy: -654.187538 where: bonds (distance) C4'-P energy: -112.815 bonds (distance) P-C4' energy: -138.849 flat angles C4'-P-C4' energy: -153.316 flat angles P-C4'-P energy: -99.687 tors. eta vs tors. theta energy: -149.521 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1779.090051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.090051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.250987 (E_RNA) where: Base-Base interactions energy: -1154.026 where: short stacking energy: -497.578 Base-Backbone interact. energy: -1.143 local terms energy: -625.082393 where: bonds (distance) C4'-P energy: -122.245 bonds (distance) P-C4' energy: -138.190 flat angles C4'-P-C4' energy: -153.469 flat angles P-C4'-P energy: -111.325 tors. eta vs tors. theta energy: -99.854 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1460.493373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.493373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.121828 (E_RNA) where: Base-Base interactions energy: -936.948 where: short stacking energy: -427.700 Base-Backbone interact. energy: 1.535 local terms energy: -525.709002 where: bonds (distance) C4'-P energy: -132.732 bonds (distance) P-C4' energy: -130.408 flat angles C4'-P-C4' energy: -138.040 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1247.581997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.581997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.476320 (E_RNA) where: Base-Base interactions energy: -759.205 where: short stacking energy: -377.347 Base-Backbone interact. energy: 1.113 local terms energy: -490.384664 where: bonds (distance) C4'-P energy: -117.370 bonds (distance) P-C4' energy: -125.759 flat angles C4'-P-C4' energy: -143.123 flat angles P-C4'-P energy: -73.001 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2813.128626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.128626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.943996 (E_RNA) where: Base-Base interactions energy: -1904.160 where: short stacking energy: -849.375 Base-Backbone interact. energy: -2.351 local terms energy: -907.433165 where: bonds (distance) C4'-P energy: -191.258 bonds (distance) P-C4' energy: -165.638 flat angles C4'-P-C4' energy: -196.362 flat angles P-C4'-P energy: -132.929 tors. eta vs tors. theta energy: -221.247 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2655.284077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.284077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.016893 (E_RNA) where: Base-Base interactions energy: -1834.043 where: short stacking energy: -801.556 Base-Backbone interact. energy: -2.145 local terms energy: -819.828970 where: bonds (distance) C4'-P energy: -163.061 bonds (distance) P-C4' energy: -141.977 flat angles C4'-P-C4' energy: -172.080 flat angles P-C4'-P energy: -123.214 tors. eta vs tors. theta energy: -219.498 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2611.117425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.117425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.316096 (E_RNA) where: Base-Base interactions energy: -1803.463 where: short stacking energy: -804.649 Base-Backbone interact. energy: -4.042 local terms energy: -803.811188 where: bonds (distance) C4'-P energy: -168.450 bonds (distance) P-C4' energy: -146.064 flat angles C4'-P-C4' energy: -176.225 flat angles P-C4'-P energy: -110.255 tors. eta vs tors. theta energy: -202.817 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2560.235459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.235459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.074714 (E_RNA) where: Base-Base interactions energy: -1787.569 where: short stacking energy: -801.030 Base-Backbone interact. energy: 0.480 local terms energy: -773.986083 where: bonds (distance) C4'-P energy: -137.009 bonds (distance) P-C4' energy: -152.816 flat angles C4'-P-C4' energy: -174.780 flat angles P-C4'-P energy: -101.913 tors. eta vs tors. theta energy: -207.468 Dist. restrs. and SS energy: 0.839 (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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2176.638716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.638716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.373829 (E_RNA) where: Base-Base interactions energy: -1431.647 where: short stacking energy: -667.676 Base-Backbone interact. energy: -0.318 local terms energy: -745.408642 where: bonds (distance) C4'-P energy: -138.539 bonds (distance) P-C4' energy: -154.271 flat angles C4'-P-C4' energy: -170.326 flat angles P-C4'-P energy: -115.973 tors. eta vs tors. theta energy: -166.299 Dist. restrs. and SS energy: 0.735 (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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2047.934517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.934517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.265070 (E_RNA) where: Base-Base interactions energy: -1346.476 where: short stacking energy: -627.013 Base-Backbone interact. energy: -1.497 local terms energy: -700.292919 where: bonds (distance) C4'-P energy: -128.475 bonds (distance) P-C4' energy: -153.888 flat angles C4'-P-C4' energy: -159.153 flat angles P-C4'-P energy: -98.302 tors. eta vs tors. theta energy: -160.475 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1899.655549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.655549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.997904 (E_RNA) where: Base-Base interactions energy: -1233.838 where: short stacking energy: -566.716 Base-Backbone interact. energy: -3.144 local terms energy: -663.016684 where: bonds (distance) C4'-P energy: -130.012 bonds (distance) P-C4' energy: -156.645 flat angles C4'-P-C4' energy: -149.038 flat angles P-C4'-P energy: -104.787 tors. eta vs tors. theta energy: -122.535 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1879.359803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.359803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.968731 (E_RNA) where: Base-Base interactions energy: -1231.628 where: short stacking energy: -567.816 Base-Backbone interact. energy: -0.288 local terms energy: -648.052784 where: bonds (distance) C4'-P energy: -125.174 bonds (distance) P-C4' energy: -136.549 flat angles C4'-P-C4' energy: -161.449 flat angles P-C4'-P energy: -89.009 tors. eta vs tors. theta energy: -135.872 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1416.832820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.832820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.575621 (E_RNA) where: Base-Base interactions energy: -861.379 where: short stacking energy: -425.465 Base-Backbone interact. energy: 0.578 local terms energy: -557.775134 where: bonds (distance) C4'-P energy: -141.403 bonds (distance) P-C4' energy: -141.020 flat angles C4'-P-C4' energy: -125.118 flat angles P-C4'-P energy: -74.466 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1225.952260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.952260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.698910 (E_RNA) where: Base-Base interactions energy: -738.784 where: short stacking energy: -359.669 Base-Backbone interact. energy: 4.064 local terms energy: -491.979529 where: bonds (distance) C4'-P energy: -126.703 bonds (distance) P-C4' energy: -120.746 flat angles C4'-P-C4' energy: -131.874 flat angles P-C4'-P energy: -67.720 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2869.818998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.818998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.140973 (E_RNA) where: Base-Base interactions energy: -1959.306 where: short stacking energy: -874.004 Base-Backbone interact. energy: -3.636 local terms energy: -907.199158 where: bonds (distance) C4'-P energy: -163.314 bonds (distance) P-C4' energy: -166.472 flat angles C4'-P-C4' energy: -192.642 flat angles P-C4'-P energy: -134.271 tors. eta vs tors. theta energy: -250.500 Dist. restrs. and SS energy: 0.322 (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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2703.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.769447 (E_RNA) where: Base-Base interactions energy: -1846.547 where: short stacking energy: -818.335 Base-Backbone interact. energy: -4.182 local terms energy: -854.040671 where: bonds (distance) C4'-P energy: -167.699 bonds (distance) P-C4' energy: -161.906 flat angles C4'-P-C4' energy: -180.549 flat angles P-C4'-P energy: -126.076 tors. eta vs tors. theta energy: -217.810 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2658.547937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.547937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.847113 (E_RNA) where: Base-Base interactions energy: -1851.289 where: short stacking energy: -790.670 Base-Backbone interact. energy: 0.525 local terms energy: -808.082792 where: bonds (distance) C4'-P energy: -132.959 bonds (distance) P-C4' energy: -156.690 flat angles C4'-P-C4' energy: -176.918 flat angles P-C4'-P energy: -122.219 tors. eta vs tors. theta energy: -219.298 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2596.994606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.994606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.831727 (E_RNA) where: Base-Base interactions energy: -1791.795 where: short stacking energy: -774.777 Base-Backbone interact. energy: -1.973 local terms energy: -804.064480 where: bonds (distance) C4'-P energy: -142.340 bonds (distance) P-C4' energy: -145.407 flat angles C4'-P-C4' energy: -168.065 flat angles P-C4'-P energy: -113.878 tors. eta vs tors. theta energy: -234.374 Dist. restrs. and SS energy: 0.837 (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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2136.259187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.259187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.007432 (E_RNA) where: Base-Base interactions energy: -1400.722 where: short stacking energy: -655.698 Base-Backbone interact. energy: -2.087 local terms energy: -734.198713 where: bonds (distance) C4'-P energy: -142.227 bonds (distance) P-C4' energy: -149.953 flat angles C4'-P-C4' energy: -180.083 flat angles P-C4'-P energy: -99.625 tors. eta vs tors. theta energy: -162.311 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2068.323665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.323665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.849269 (E_RNA) where: Base-Base interactions energy: -1371.796 where: short stacking energy: -651.697 Base-Backbone interact. energy: 1.343 local terms energy: -699.396263 where: bonds (distance) C4'-P energy: -127.541 bonds (distance) P-C4' energy: -142.556 flat angles C4'-P-C4' energy: -163.119 flat angles P-C4'-P energy: -103.914 tors. eta vs tors. theta energy: -162.267 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1947.160938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.160938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.105773 (E_RNA) where: Base-Base interactions energy: -1295.999 where: short stacking energy: -600.162 Base-Backbone interact. energy: -3.558 local terms energy: -648.549308 where: bonds (distance) C4'-P energy: -133.029 bonds (distance) P-C4' energy: -140.462 flat angles C4'-P-C4' energy: -158.383 flat angles P-C4'-P energy: -81.013 tors. eta vs tors. theta energy: -135.663 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1863.497767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.497767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.632321 (E_RNA) where: Base-Base interactions energy: -1221.351 where: short stacking energy: -539.317 Base-Backbone interact. energy: -2.583 local terms energy: -640.697725 where: bonds (distance) C4'-P energy: -145.704 bonds (distance) P-C4' energy: -142.514 flat angles C4'-P-C4' energy: -139.490 flat angles P-C4'-P energy: -91.807 tors. eta vs tors. theta energy: -121.182 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1389.688577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.688577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.303927 (E_RNA) where: Base-Base interactions energy: -834.717 where: short stacking energy: -398.385 Base-Backbone interact. energy: 5.758 local terms energy: -561.345023 where: bonds (distance) C4'-P energy: -132.737 bonds (distance) P-C4' energy: -152.960 flat angles C4'-P-C4' energy: -145.991 flat angles P-C4'-P energy: -77.984 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1202.303223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.303223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.959630 (E_RNA) where: Base-Base interactions energy: -717.552 where: short stacking energy: -362.880 Base-Backbone interact. energy: 7.923 local terms energy: -494.330562 where: bonds (distance) C4'-P energy: -132.294 bonds (distance) P-C4' energy: -145.403 flat angles C4'-P-C4' energy: -114.287 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2843.329231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.329231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.593029 (E_RNA) where: Base-Base interactions energy: -1948.110 where: short stacking energy: -881.160 Base-Backbone interact. energy: -6.724 local terms energy: -888.759246 where: bonds (distance) C4'-P energy: -169.423 bonds (distance) P-C4' energy: -164.063 flat angles C4'-P-C4' energy: -190.468 flat angles P-C4'-P energy: -127.345 tors. eta vs tors. theta energy: -237.460 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2693.941763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.941763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.311581 (E_RNA) where: Base-Base interactions energy: -1850.876 where: short stacking energy: -799.764 Base-Backbone interact. energy: -1.100 local terms energy: -842.335010 where: bonds (distance) C4'-P energy: -151.633 bonds (distance) P-C4' energy: -171.505 flat angles C4'-P-C4' energy: -173.891 flat angles P-C4'-P energy: -121.695 tors. eta vs tors. theta energy: -223.611 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2650.372856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.372856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.869883 (E_RNA) where: Base-Base interactions energy: -1811.751 where: short stacking energy: -798.701 Base-Backbone interact. energy: -4.432 local terms energy: -834.686911 where: bonds (distance) C4'-P energy: -159.617 bonds (distance) P-C4' energy: -152.288 flat angles C4'-P-C4' energy: -180.153 flat angles P-C4'-P energy: -123.654 tors. eta vs tors. theta energy: -218.975 Dist. restrs. and SS energy: 0.497 (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: 93 Temperature: 1.050000 Total energy: -2573.572601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.572601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.863340 (E_RNA) where: Base-Base interactions energy: -1768.226 where: short stacking energy: -784.695 Base-Backbone interact. energy: -1.604 local terms energy: -804.033305 where: bonds (distance) C4'-P energy: -153.295 bonds (distance) P-C4' energy: -155.330 flat angles C4'-P-C4' energy: -169.319 flat angles P-C4'-P energy: -115.039 tors. eta vs tors. theta energy: -211.051 Dist. restrs. and SS energy: 0.291 (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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2182.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.065889 (E_RNA) where: Base-Base interactions energy: -1449.284 where: short stacking energy: -695.026 Base-Backbone interact. energy: 0.060 local terms energy: -733.841794 where: bonds (distance) C4'-P energy: -146.464 bonds (distance) P-C4' energy: -138.770 flat angles C4'-P-C4' energy: -154.444 flat angles P-C4'-P energy: -112.501 tors. eta vs tors. theta energy: -181.663 Dist. restrs. and SS energy: 0.461 (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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2117.796454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.796454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.237515 (E_RNA) where: Base-Base interactions energy: -1381.997 where: short stacking energy: -624.852 Base-Backbone interact. energy: -2.794 local terms energy: -733.446129 where: bonds (distance) C4'-P energy: -149.461 bonds (distance) P-C4' energy: -148.102 flat angles C4'-P-C4' energy: -145.912 flat angles P-C4'-P energy: -109.451 tors. eta vs tors. theta energy: -180.521 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2004.019639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.019639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.631237 (E_RNA) where: Base-Base interactions energy: -1346.372 where: short stacking energy: -617.034 Base-Backbone interact. energy: -0.508 local terms energy: -657.750907 where: bonds (distance) C4'-P energy: -124.005 bonds (distance) P-C4' energy: -155.615 flat angles C4'-P-C4' energy: -155.254 flat angles P-C4'-P energy: -81.946 tors. eta vs tors. theta energy: -140.931 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1798.825516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.825516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.313152 (E_RNA) where: Base-Base interactions energy: -1181.622 where: short stacking energy: -572.176 Base-Backbone interact. energy: 0.380 local terms energy: -619.071419 where: bonds (distance) C4'-P energy: -132.807 bonds (distance) P-C4' energy: -140.539 flat angles C4'-P-C4' energy: -155.001 flat angles P-C4'-P energy: -83.841 tors. eta vs tors. theta energy: -106.884 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1376.877098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.877098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.390247 (E_RNA) where: Base-Base interactions energy: -886.007 where: short stacking energy: -431.231 Base-Backbone interact. energy: 5.309 local terms energy: -496.692462 where: bonds (distance) C4'-P energy: -110.292 bonds (distance) P-C4' energy: -126.749 flat angles C4'-P-C4' energy: -117.962 flat angles P-C4'-P energy: -75.504 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1240.502415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.502415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.044366 (E_RNA) where: Base-Base interactions energy: -746.089 where: short stacking energy: -388.626 Base-Backbone interact. energy: -3.152 local terms energy: -491.803394 where: bonds (distance) C4'-P energy: -135.943 bonds (distance) P-C4' energy: -120.848 flat angles C4'-P-C4' energy: -118.431 flat angles P-C4'-P energy: -71.135 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.542 (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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2816.437927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.437927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.690032 (E_RNA) where: Base-Base interactions energy: -1927.063 where: short stacking energy: -846.644 Base-Backbone interact. energy: -0.773 local terms energy: -888.854038 where: bonds (distance) C4'-P energy: -152.971 bonds (distance) P-C4' energy: -171.481 flat angles C4'-P-C4' energy: -193.053 flat angles P-C4'-P energy: -134.965 tors. eta vs tors. theta energy: -236.384 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2732.489990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.489990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.365019 (E_RNA) where: Base-Base interactions energy: -1867.544 where: short stacking energy: -836.083 Base-Backbone interact. energy: -1.703 local terms energy: -864.117422 where: bonds (distance) C4'-P energy: -174.215 bonds (distance) P-C4' energy: -158.874 flat angles C4'-P-C4' energy: -193.639 flat angles P-C4'-P energy: -117.669 tors. eta vs tors. theta energy: -219.721 Dist. restrs. and SS energy: 0.875 (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: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2674.398505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.398505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.708337 (E_RNA) where: Base-Base interactions energy: -1854.728 where: short stacking energy: -844.940 Base-Backbone interact. energy: -0.779 local terms energy: -819.201193 where: bonds (distance) C4'-P energy: -149.141 bonds (distance) P-C4' energy: -159.231 flat angles C4'-P-C4' energy: -179.730 flat angles P-C4'-P energy: -107.087 tors. eta vs tors. theta energy: -224.013 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2568.701096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.701096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.567896 (E_RNA) where: Base-Base interactions energy: -1740.519 where: short stacking energy: -781.713 Base-Backbone interact. energy: -0.370 local terms energy: -828.679442 where: bonds (distance) C4'-P energy: -147.881 bonds (distance) P-C4' energy: -165.346 flat angles C4'-P-C4' energy: -172.391 flat angles P-C4'-P energy: -117.725 tors. eta vs tors. theta energy: -225.336 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2216.674709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.674709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.170736 (E_RNA) where: Base-Base interactions energy: -1463.298 where: short stacking energy: -678.907 Base-Backbone interact. energy: -1.113 local terms energy: -752.759495 where: bonds (distance) C4'-P energy: -152.058 bonds (distance) P-C4' energy: -146.512 flat angles C4'-P-C4' energy: -176.785 flat angles P-C4'-P energy: -102.355 tors. eta vs tors. theta energy: -175.051 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2122.454783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.454783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.140010 (E_RNA) where: Base-Base interactions energy: -1397.337 where: short stacking energy: -637.728 Base-Backbone interact. energy: 2.204 local terms energy: -728.007454 where: bonds (distance) C4'-P energy: -147.413 bonds (distance) P-C4' energy: -149.973 flat angles C4'-P-C4' energy: -158.484 flat angles P-C4'-P energy: -99.798 tors. eta vs tors. theta energy: -172.339 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1959.457986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.457986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.069103 (E_RNA) where: Base-Base interactions energy: -1317.208 where: short stacking energy: -590.081 Base-Backbone interact. energy: 0.701 local terms energy: -643.561456 where: bonds (distance) C4'-P energy: -137.485 bonds (distance) P-C4' energy: -111.585 flat angles C4'-P-C4' energy: -158.957 flat angles P-C4'-P energy: -100.830 tors. eta vs tors. theta energy: -134.705 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1806.970646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.970646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.381736 (E_RNA) where: Base-Base interactions energy: -1168.015 where: short stacking energy: -534.588 Base-Backbone interact. energy: -1.279 local terms energy: -638.087407 where: bonds (distance) C4'-P energy: -146.331 bonds (distance) P-C4' energy: -123.291 flat angles C4'-P-C4' energy: -151.690 flat angles P-C4'-P energy: -101.961 tors. eta vs tors. theta energy: -114.815 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1372.663569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.663569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.612238 (E_RNA) where: Base-Base interactions energy: -853.267 where: short stacking energy: -405.417 Base-Backbone interact. energy: -1.975 local terms energy: -518.370447 where: bonds (distance) C4'-P energy: -131.857 bonds (distance) P-C4' energy: -148.779 flat angles C4'-P-C4' energy: -117.180 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1240.026249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.026249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.621305 (E_RNA) where: Base-Base interactions energy: -735.604 where: short stacking energy: -346.987 Base-Backbone interact. energy: 5.133 local terms energy: -510.150910 where: bonds (distance) C4'-P energy: -125.805 bonds (distance) P-C4' energy: -134.377 flat angles C4'-P-C4' energy: -118.160 flat angles P-C4'-P energy: -86.483 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2829.684552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.684552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.215030 (E_RNA) where: Base-Base interactions energy: -1956.450 where: short stacking energy: -850.016 Base-Backbone interact. energy: -1.428 local terms energy: -872.336462 where: bonds (distance) C4'-P energy: -154.117 bonds (distance) P-C4' energy: -173.917 flat angles C4'-P-C4' energy: -194.352 flat angles P-C4'-P energy: -129.117 tors. eta vs tors. theta energy: -220.833 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2770.201519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.201519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.487007 (E_RNA) where: Base-Base interactions energy: -1920.197 where: short stacking energy: -826.361 Base-Backbone interact. energy: -2.615 local terms energy: -847.675082 where: bonds (distance) C4'-P energy: -168.313 bonds (distance) P-C4' energy: -178.775 flat angles C4'-P-C4' energy: -178.236 flat angles P-C4'-P energy: -95.567 tors. eta vs tors. theta energy: -226.784 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2634.100122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.100122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.892597 (E_RNA) where: Base-Base interactions energy: -1805.840 where: short stacking energy: -767.667 Base-Backbone interact. energy: -3.745 local terms energy: -825.307001 where: bonds (distance) C4'-P energy: -149.462 bonds (distance) P-C4' energy: -156.163 flat angles C4'-P-C4' energy: -179.112 flat angles P-C4'-P energy: -131.935 tors. eta vs tors. theta energy: -208.635 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2596.953595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.953595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.287494 (E_RNA) where: Base-Base interactions energy: -1783.592 where: short stacking energy: -778.483 Base-Backbone interact. energy: -0.894 local terms energy: -812.802233 where: bonds (distance) C4'-P energy: -141.084 bonds (distance) P-C4' energy: -146.712 flat angles C4'-P-C4' energy: -177.337 flat angles P-C4'-P energy: -122.418 tors. eta vs tors. theta energy: -225.251 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2221.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.751696 (E_RNA) where: Base-Base interactions energy: -1505.607 where: short stacking energy: -690.179 Base-Backbone interact. energy: -3.203 local terms energy: -713.942023 where: bonds (distance) C4'-P energy: -126.632 bonds (distance) P-C4' energy: -149.597 flat angles C4'-P-C4' energy: -150.160 flat angles P-C4'-P energy: -102.814 tors. eta vs tors. theta energy: -184.740 Dist. restrs. and SS energy: 0.935 (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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2027.784394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.784394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.435853 (E_RNA) where: Base-Base interactions energy: -1329.003 where: short stacking energy: -610.706 Base-Backbone interact. energy: -1.709 local terms energy: -697.723242 where: bonds (distance) C4'-P energy: -137.169 bonds (distance) P-C4' energy: -157.669 flat angles C4'-P-C4' energy: -147.780 flat angles P-C4'-P energy: -106.610 tors. eta vs tors. theta energy: -148.496 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1917.198902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.198902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.552180 (E_RNA) where: Base-Base interactions energy: -1287.220 where: short stacking energy: -586.897 Base-Backbone interact. energy: 0.188 local terms energy: -630.520075 where: bonds (distance) C4'-P energy: -129.510 bonds (distance) P-C4' energy: -142.430 flat angles C4'-P-C4' energy: -151.306 flat angles P-C4'-P energy: -77.120 tors. eta vs tors. theta energy: -130.154 Dist. restrs. and SS energy: 0.353 (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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1829.838741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.838741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.643544 (E_RNA) where: Base-Base interactions energy: -1170.078 where: short stacking energy: -510.042 Base-Backbone interact. energy: -0.363 local terms energy: -660.202234 where: bonds (distance) C4'-P energy: -146.285 bonds (distance) P-C4' energy: -159.822 flat angles C4'-P-C4' energy: -142.025 flat angles P-C4'-P energy: -93.325 tors. eta vs tors. theta energy: -118.744 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1411.918752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.918752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.857981 (E_RNA) where: Base-Base interactions energy: -885.172 where: short stacking energy: -420.387 Base-Backbone interact. energy: 1.797 local terms energy: -529.482285 where: bonds (distance) C4'-P energy: -124.151 bonds (distance) P-C4' energy: -135.174 flat angles C4'-P-C4' energy: -141.462 flat angles P-C4'-P energy: -88.710 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1290.367679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.367679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.769994 (E_RNA) where: Base-Base interactions energy: -797.904 where: short stacking energy: -405.992 Base-Backbone interact. energy: -0.957 local terms energy: -491.909142 where: bonds (distance) C4'-P energy: -133.297 bonds (distance) P-C4' energy: -111.655 flat angles C4'-P-C4' energy: -126.951 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2823.571046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.571046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.001881 (E_RNA) where: Base-Base interactions energy: -1968.785 where: short stacking energy: -864.748 Base-Backbone interact. energy: -1.344 local terms energy: -853.872919 where: bonds (distance) C4'-P energy: -157.490 bonds (distance) P-C4' energy: -158.371 flat angles C4'-P-C4' energy: -190.853 flat angles P-C4'-P energy: -116.970 tors. eta vs tors. theta energy: -230.188 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2753.263204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.263204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.125107 (E_RNA) where: Base-Base interactions energy: -1905.824 where: short stacking energy: -844.343 Base-Backbone interact. energy: -4.005 local terms energy: -844.296022 where: bonds (distance) C4'-P energy: -157.941 bonds (distance) P-C4' energy: -175.870 flat angles C4'-P-C4' energy: -180.927 flat angles P-C4'-P energy: -98.312 tors. eta vs tors. theta energy: -231.245 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2630.575484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.575484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.923506 (E_RNA) where: Base-Base interactions energy: -1823.469 where: short stacking energy: -794.556 Base-Backbone interact. energy: -2.714 local terms energy: -804.740742 where: bonds (distance) C4'-P energy: -152.744 bonds (distance) P-C4' energy: -162.607 flat angles C4'-P-C4' energy: -170.327 flat angles P-C4'-P energy: -113.178 tors. eta vs tors. theta energy: -205.884 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2587.074716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.074716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.495376 (E_RNA) where: Base-Base interactions energy: -1784.645 where: short stacking energy: -760.534 Base-Backbone interact. energy: -4.658 local terms energy: -798.192661 where: bonds (distance) C4'-P energy: -151.429 bonds (distance) P-C4' energy: -150.672 flat angles C4'-P-C4' energy: -179.057 flat angles P-C4'-P energy: -104.769 tors. eta vs tors. theta energy: -212.265 Dist. restrs. and SS energy: 0.421 (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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2219.666104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.666104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.461754 (E_RNA) where: Base-Base interactions energy: -1497.403 where: short stacking energy: -684.785 Base-Backbone interact. energy: -0.899 local terms energy: -722.159710 where: bonds (distance) C4'-P energy: -137.981 bonds (distance) P-C4' energy: -149.584 flat angles C4'-P-C4' energy: -158.664 flat angles P-C4'-P energy: -113.189 tors. eta vs tors. theta energy: -162.741 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2130.257282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.257282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.798308 (E_RNA) where: Base-Base interactions energy: -1395.047 where: short stacking energy: -660.457 Base-Backbone interact. energy: -0.864 local terms energy: -734.887772 where: bonds (distance) C4'-P energy: -150.338 bonds (distance) P-C4' energy: -138.168 flat angles C4'-P-C4' energy: -173.874 flat angles P-C4'-P energy: -105.270 tors. eta vs tors. theta energy: -167.238 Dist. restrs. and SS energy: 0.541 (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: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1954.812105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.812105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.243317 (E_RNA) where: Base-Base interactions energy: -1295.933 where: short stacking energy: -597.978 Base-Backbone interact. energy: 0.222 local terms energy: -660.531869 where: bonds (distance) C4'-P energy: -136.244 bonds (distance) P-C4' energy: -156.810 flat angles C4'-P-C4' energy: -145.645 flat angles P-C4'-P energy: -86.993 tors. eta vs tors. theta energy: -134.840 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1795.217223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.217223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.657103 (E_RNA) where: Base-Base interactions energy: -1165.941 where: short stacking energy: -529.202 Base-Backbone interact. energy: -1.338 local terms energy: -628.378489 where: bonds (distance) C4'-P energy: -134.559 bonds (distance) P-C4' energy: -151.566 flat angles C4'-P-C4' energy: -150.504 flat angles P-C4'-P energy: -79.910 tors. eta vs tors. theta energy: -111.839 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1444.709964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.709964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.638854 (E_RNA) where: Base-Base interactions energy: -900.858 where: short stacking energy: -402.289 Base-Backbone interact. energy: -1.618 local terms energy: -543.162651 where: bonds (distance) C4'-P energy: -138.558 bonds (distance) P-C4' energy: -137.119 flat angles C4'-P-C4' energy: -133.329 flat angles P-C4'-P energy: -71.129 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1202.104275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.104275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.139746 (E_RNA) where: Base-Base interactions energy: -709.286 where: short stacking energy: -354.648 Base-Backbone interact. energy: -1.341 local terms energy: -492.512073 where: bonds (distance) C4'-P energy: -115.880 bonds (distance) P-C4' energy: -135.247 flat angles C4'-P-C4' energy: -124.882 flat angles P-C4'-P energy: -70.724 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2831.058942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.058942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.366397 (E_RNA) where: Base-Base interactions energy: -1971.512 where: short stacking energy: -838.866 Base-Backbone interact. energy: -3.344 local terms energy: -856.509852 where: bonds (distance) C4'-P energy: -162.939 bonds (distance) P-C4' energy: -168.622 flat angles C4'-P-C4' energy: -195.346 flat angles P-C4'-P energy: -112.592 tors. eta vs tors. theta energy: -217.011 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2747.051101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.051101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.659288 (E_RNA) where: Base-Base interactions energy: -1890.248 where: short stacking energy: -807.979 Base-Backbone interact. energy: -0.937 local terms energy: -856.474107 where: bonds (distance) C4'-P energy: -164.764 bonds (distance) P-C4' energy: -167.665 flat angles C4'-P-C4' energy: -178.325 flat angles P-C4'-P energy: -122.977 tors. eta vs tors. theta energy: -222.744 Dist. restrs. and SS energy: 0.608 (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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2601.662115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.662115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.597364 (E_RNA) where: Base-Base interactions energy: -1794.112 where: short stacking energy: -810.310 Base-Backbone interact. energy: -0.612 local terms energy: -807.873831 where: bonds (distance) C4'-P energy: -150.749 bonds (distance) P-C4' energy: -160.361 flat angles C4'-P-C4' energy: -179.574 flat angles P-C4'-P energy: -113.986 tors. eta vs tors. theta energy: -203.203 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2572.645340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.645340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.943666 (E_RNA) where: Base-Base interactions energy: -1786.233 where: short stacking energy: -780.770 Base-Backbone interact. energy: -3.912 local terms energy: -782.799023 where: bonds (distance) C4'-P energy: -137.522 bonds (distance) P-C4' energy: -158.829 flat angles C4'-P-C4' energy: -171.608 flat angles P-C4'-P energy: -114.281 tors. eta vs tors. theta energy: -200.558 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2278.081100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.081100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.747523 (E_RNA) where: Base-Base interactions energy: -1514.562 where: short stacking energy: -691.214 Base-Backbone interact. energy: -1.093 local terms energy: -763.092334 where: bonds (distance) C4'-P energy: -145.936 bonds (distance) P-C4' energy: -163.796 flat angles C4'-P-C4' energy: -160.755 flat angles P-C4'-P energy: -110.175 tors. eta vs tors. theta energy: -182.431 Dist. restrs. and SS energy: 0.666 (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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2073.925406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.925406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.500310 (E_RNA) where: Base-Base interactions energy: -1376.401 where: short stacking energy: -634.543 Base-Backbone interact. energy: 1.626 local terms energy: -699.725351 where: bonds (distance) C4'-P energy: -128.951 bonds (distance) P-C4' energy: -151.310 flat angles C4'-P-C4' energy: -162.014 flat angles P-C4'-P energy: -93.043 tors. eta vs tors. theta energy: -164.408 Dist. restrs. and SS energy: 0.575 (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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2000.911643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.911643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.180198 (E_RNA) where: Base-Base interactions energy: -1343.140 where: short stacking energy: -580.156 Base-Backbone interact. energy: -1.226 local terms energy: -656.814709 where: bonds (distance) C4'-P energy: -137.055 bonds (distance) P-C4' energy: -155.736 flat angles C4'-P-C4' energy: -154.054 flat angles P-C4'-P energy: -84.188 tors. eta vs tors. theta energy: -125.780 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1776.854521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.854521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.581825 (E_RNA) where: Base-Base interactions energy: -1135.449 where: short stacking energy: -521.262 Base-Backbone interact. energy: -2.031 local terms energy: -641.101990 where: bonds (distance) C4'-P energy: -133.734 bonds (distance) P-C4' energy: -142.112 flat angles C4'-P-C4' energy: -146.142 flat angles P-C4'-P energy: -89.645 tors. eta vs tors. theta energy: -129.469 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1517.728883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.728883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.184082 (E_RNA) where: Base-Base interactions energy: -964.629 where: short stacking energy: -457.872 Base-Backbone interact. energy: 0.004 local terms energy: -553.558687 where: bonds (distance) C4'-P energy: -112.519 bonds (distance) P-C4' energy: -142.542 flat angles C4'-P-C4' energy: -138.132 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -102.558 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1219.384305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.384305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.987036 (E_RNA) where: Base-Base interactions energy: -749.881 where: short stacking energy: -387.481 Base-Backbone interact. energy: 4.030 local terms energy: -476.135910 where: bonds (distance) C4'-P energy: -136.644 bonds (distance) P-C4' energy: -137.151 flat angles C4'-P-C4' energy: -117.075 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2856.324627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.324627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.496697 (E_RNA) where: Base-Base interactions energy: -1968.336 where: short stacking energy: -854.735 Base-Backbone interact. energy: -4.813 local terms energy: -883.347573 where: bonds (distance) C4'-P energy: -173.088 bonds (distance) P-C4' energy: -176.309 flat angles C4'-P-C4' energy: -183.975 flat angles P-C4'-P energy: -133.643 tors. eta vs tors. theta energy: -216.332 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2735.301869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.301869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.476975 (E_RNA) where: Base-Base interactions energy: -1868.899 where: short stacking energy: -829.765 Base-Backbone interact. energy: -2.485 local terms energy: -864.092980 where: bonds (distance) C4'-P energy: -154.665 bonds (distance) P-C4' energy: -172.432 flat angles C4'-P-C4' energy: -190.870 flat angles P-C4'-P energy: -116.769 tors. eta vs tors. theta energy: -229.357 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2611.575234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.116577 (E_RNA) where: Base-Base interactions energy: -1797.303 where: short stacking energy: -787.813 Base-Backbone interact. energy: -1.127 local terms energy: -813.686833 where: bonds (distance) C4'-P energy: -137.138 bonds (distance) P-C4' energy: -160.752 flat angles C4'-P-C4' energy: -184.895 flat angles P-C4'-P energy: -123.250 tors. eta vs tors. theta energy: -207.652 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2637.681449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.681449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.094919 (E_RNA) where: Base-Base interactions energy: -1813.330 where: short stacking energy: -796.211 Base-Backbone interact. energy: -5.037 local terms energy: -819.727932 where: bonds (distance) C4'-P energy: -151.005 bonds (distance) P-C4' energy: -164.110 flat angles C4'-P-C4' energy: -176.761 flat angles P-C4'-P energy: -108.279 tors. eta vs tors. theta energy: -219.573 Dist. restrs. and SS energy: 0.413 (S_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: 1.100000 Total energy: -2247.180675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.180675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.931039 (E_RNA) where: Base-Base interactions energy: -1508.924 where: short stacking energy: -703.109 Base-Backbone interact. energy: -4.498 local terms energy: -734.509253 where: bonds (distance) C4'-P energy: -133.199 bonds (distance) P-C4' energy: -146.162 flat angles C4'-P-C4' energy: -170.876 flat angles P-C4'-P energy: -103.404 tors. eta vs tors. theta energy: -180.868 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2063.702602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.702602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.496650 (E_RNA) where: Base-Base interactions energy: -1366.500 where: short stacking energy: -590.696 Base-Backbone interact. energy: -1.163 local terms energy: -696.833757 where: bonds (distance) C4'-P energy: -135.005 bonds (distance) P-C4' energy: -152.971 flat angles C4'-P-C4' energy: -163.244 flat angles P-C4'-P energy: -109.458 tors. eta vs tors. theta energy: -136.156 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1999.662412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.662412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.875058 (E_RNA) where: Base-Base interactions energy: -1324.077 where: short stacking energy: -591.394 Base-Backbone interact. energy: -3.105 local terms energy: -672.693287 where: bonds (distance) C4'-P energy: -149.008 bonds (distance) P-C4' energy: -150.088 flat angles C4'-P-C4' energy: -133.909 flat angles P-C4'-P energy: -95.428 tors. eta vs tors. theta energy: -144.260 Dist. restrs. and SS energy: 0.213 (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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1779.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.354344 (E_RNA) where: Base-Base interactions energy: -1157.972 where: short stacking energy: -533.184 Base-Backbone interact. energy: -3.075 local terms energy: -619.307552 where: bonds (distance) C4'-P energy: -127.657 bonds (distance) P-C4' energy: -141.140 flat angles C4'-P-C4' energy: -147.485 flat angles P-C4'-P energy: -76.069 tors. eta vs tors. theta energy: -126.957 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1481.007746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.007746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.056451 (E_RNA) where: Base-Base interactions energy: -941.901 where: short stacking energy: -432.717 Base-Backbone interact. energy: -0.325 local terms energy: -539.830281 where: bonds (distance) C4'-P energy: -124.560 bonds (distance) P-C4' energy: -133.853 flat angles C4'-P-C4' energy: -135.736 flat angles P-C4'-P energy: -89.108 tors. eta vs tors. theta energy: -56.574 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1201.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.166044 (E_RNA) where: Base-Base interactions energy: -726.358 where: short stacking energy: -366.280 Base-Backbone interact. energy: 1.406 local terms energy: -477.213657 where: bonds (distance) C4'-P energy: -120.262 bonds (distance) P-C4' energy: -138.960 flat angles C4'-P-C4' energy: -107.651 flat angles P-C4'-P energy: -76.766 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2830.896845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.896845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.084034 (E_RNA) where: Base-Base interactions energy: -1971.036 where: short stacking energy: -849.922 Base-Backbone interact. energy: 0.614 local terms energy: -860.661243 where: bonds (distance) C4'-P energy: -177.164 bonds (distance) P-C4' energy: -173.385 flat angles C4'-P-C4' energy: -170.417 flat angles P-C4'-P energy: -122.105 tors. eta vs tors. theta energy: -217.591 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2741.174418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.174418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.661192 (E_RNA) where: Base-Base interactions energy: -1881.694 where: short stacking energy: -851.731 Base-Backbone interact. energy: -0.882 local terms energy: -859.084630 where: bonds (distance) C4'-P energy: -168.867 bonds (distance) P-C4' energy: -157.226 flat angles C4'-P-C4' energy: -185.178 flat angles P-C4'-P energy: -111.998 tors. eta vs tors. theta energy: -235.816 Dist. restrs. and SS energy: 0.487 (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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2559.382349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.382349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.812091 (E_RNA) where: Base-Base interactions energy: -1742.591 where: short stacking energy: -753.474 Base-Backbone interact. energy: -2.174 local terms energy: -815.047271 where: bonds (distance) C4'-P energy: -134.392 bonds (distance) P-C4' energy: -166.168 flat angles C4'-P-C4' energy: -178.402 flat angles P-C4'-P energy: -119.367 tors. eta vs tors. theta energy: -216.718 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2629.588953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.588953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.612828 (E_RNA) where: Base-Base interactions energy: -1802.820 where: short stacking energy: -777.659 Base-Backbone interact. energy: -2.121 local terms energy: -825.671553 where: bonds (distance) C4'-P energy: -165.815 bonds (distance) P-C4' energy: -157.520 flat angles C4'-P-C4' energy: -176.781 flat angles P-C4'-P energy: -105.973 tors. eta vs tors. theta energy: -219.582 Dist. restrs. and SS energy: 1.024 (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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2245.865422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.865422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.315789 (E_RNA) where: Base-Base interactions energy: -1478.132 where: short stacking energy: -707.856 Base-Backbone interact. energy: -3.229 local terms energy: -764.955030 where: bonds (distance) C4'-P energy: -151.912 bonds (distance) P-C4' energy: -155.264 flat angles C4'-P-C4' energy: -156.793 flat angles P-C4'-P energy: -93.462 tors. eta vs tors. theta energy: -207.524 Dist. restrs. and SS energy: 0.450 (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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2127.583689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.583689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.116675 (E_RNA) where: Base-Base interactions energy: -1425.024 where: short stacking energy: -684.407 Base-Backbone interact. energy: -3.593 local terms energy: -699.499677 where: bonds (distance) C4'-P energy: -140.766 bonds (distance) P-C4' energy: -144.384 flat angles C4'-P-C4' energy: -154.980 flat angles P-C4'-P energy: -85.136 tors. eta vs tors. theta energy: -174.235 Dist. restrs. and SS energy: 0.533 (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: 99 Temperature: 1.200000 Total energy: -1991.196342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.196342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.857434 (E_RNA) where: Base-Base interactions energy: -1320.809 where: short stacking energy: -568.421 Base-Backbone interact. energy: -1.454 local terms energy: -669.594064 where: bonds (distance) C4'-P energy: -134.769 bonds (distance) P-C4' energy: -149.301 flat angles C4'-P-C4' energy: -154.674 flat angles P-C4'-P energy: -103.430 tors. eta vs tors. theta energy: -127.420 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1752.203987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.190080 (E_RNA) where: Base-Base interactions energy: -1141.516 where: short stacking energy: -527.373 Base-Backbone interact. energy: -0.397 local terms energy: -611.277399 where: bonds (distance) C4'-P energy: -119.753 bonds (distance) P-C4' energy: -143.009 flat angles C4'-P-C4' energy: -134.393 flat angles P-C4'-P energy: -87.139 tors. eta vs tors. theta energy: -126.982 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1490.553897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.553897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.321229 (E_RNA) where: Base-Base interactions energy: -937.715 where: short stacking energy: -446.609 Base-Backbone interact. energy: -1.762 local terms energy: -551.844376 where: bonds (distance) C4'-P energy: -140.527 bonds (distance) P-C4' energy: -122.688 flat angles C4'-P-C4' energy: -144.373 flat angles P-C4'-P energy: -71.262 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1287.433440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.433440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.265865 (E_RNA) where: Base-Base interactions energy: -778.195 where: short stacking energy: -391.575 Base-Backbone interact. energy: 0.778 local terms energy: -510.848503 where: bonds (distance) C4'-P energy: -112.657 bonds (distance) P-C4' energy: -129.763 flat angles C4'-P-C4' energy: -141.455 flat angles P-C4'-P energy: -70.885 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2805.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.310880 (E_RNA) where: Base-Base interactions energy: -1933.436 where: short stacking energy: -854.104 Base-Backbone interact. energy: -5.307 local terms energy: -867.568188 where: bonds (distance) C4'-P energy: -158.125 bonds (distance) P-C4' energy: -158.769 flat angles C4'-P-C4' energy: -182.414 flat angles P-C4'-P energy: -132.134 tors. eta vs tors. theta energy: -236.126 Dist. restrs. and SS energy: 0.501 (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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2766.837193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.837193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.111202 (E_RNA) where: Base-Base interactions energy: -1948.276 where: short stacking energy: -819.990 Base-Backbone interact. energy: -2.017 local terms energy: -816.817896 where: bonds (distance) C4'-P energy: -132.865 bonds (distance) P-C4' energy: -167.346 flat angles C4'-P-C4' energy: -174.076 flat angles P-C4'-P energy: -122.759 tors. eta vs tors. theta energy: -219.772 Dist. restrs. and SS energy: 0.274 (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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2702.074765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.074765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.065666 (E_RNA) where: Base-Base interactions energy: -1852.802 where: short stacking energy: -824.629 Base-Backbone interact. energy: 0.142 local terms energy: -850.405618 where: bonds (distance) C4'-P energy: -156.398 bonds (distance) P-C4' energy: -177.057 flat angles C4'-P-C4' energy: -168.063 flat angles P-C4'-P energy: -128.847 tors. eta vs tors. theta energy: -220.040 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2552.373272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.373272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.820888 (E_RNA) where: Base-Base interactions energy: -1758.270 where: short stacking energy: -762.050 Base-Backbone interact. energy: 1.320 local terms energy: -795.871074 where: bonds (distance) C4'-P energy: -166.538 bonds (distance) P-C4' energy: -150.869 flat angles C4'-P-C4' energy: -166.606 flat angles P-C4'-P energy: -111.848 tors. eta vs tors. theta energy: -200.009 Dist. restrs. and SS energy: 0.448 (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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2315.904966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.904966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.556452 (E_RNA) where: Base-Base interactions energy: -1535.516 where: short stacking energy: -710.737 Base-Backbone interact. energy: -3.822 local terms energy: -777.218640 where: bonds (distance) C4'-P energy: -143.870 bonds (distance) P-C4' energy: -138.324 flat angles C4'-P-C4' energy: -185.212 flat angles P-C4'-P energy: -106.639 tors. eta vs tors. theta energy: -203.173 Dist. restrs. and SS energy: 0.651 (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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2093.873940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.873940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.847980 (E_RNA) where: Base-Base interactions energy: -1400.984 where: short stacking energy: -639.396 Base-Backbone interact. energy: -3.273 local terms energy: -690.590895 where: bonds (distance) C4'-P energy: -136.468 bonds (distance) P-C4' energy: -153.343 flat angles C4'-P-C4' energy: -165.784 flat angles P-C4'-P energy: -86.066 tors. eta vs tors. theta energy: -148.929 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1937.684318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.684318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.067247 (E_RNA) where: Base-Base interactions energy: -1257.308 where: short stacking energy: -555.362 Base-Backbone interact. energy: -0.604 local terms energy: -680.155405 where: bonds (distance) C4'-P energy: -139.651 bonds (distance) P-C4' energy: -142.112 flat angles C4'-P-C4' energy: -173.868 flat angles P-C4'-P energy: -94.415 tors. eta vs tors. theta energy: -130.110 Dist. restrs. and SS energy: 0.383 (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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1742.673044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.673044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.079262 (E_RNA) where: Base-Base interactions energy: -1136.973 where: short stacking energy: -536.064 Base-Backbone interact. energy: -0.135 local terms energy: -605.971333 where: bonds (distance) C4'-P energy: -116.188 bonds (distance) P-C4' energy: -150.878 flat angles C4'-P-C4' energy: -149.034 flat angles P-C4'-P energy: -79.710 tors. eta vs tors. theta energy: -110.161 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1367.994238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.994238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.739249 (E_RNA) where: Base-Base interactions energy: -855.202 where: short stacking energy: -411.938 Base-Backbone interact. energy: 0.767 local terms energy: -514.304289 where: bonds (distance) C4'-P energy: -115.915 bonds (distance) P-C4' energy: -136.012 flat angles C4'-P-C4' energy: -144.483 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1300.319311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.319311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.123935 (E_RNA) where: Base-Base interactions energy: -773.540 where: short stacking energy: -375.805 Base-Backbone interact. energy: 2.654 local terms energy: -530.237598 where: bonds (distance) C4'-P energy: -144.288 bonds (distance) P-C4' energy: -136.386 flat angles C4'-P-C4' energy: -118.682 flat angles P-C4'-P energy: -88.260 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2841.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.876293 (E_RNA) where: Base-Base interactions energy: -1973.527 where: short stacking energy: -831.205 Base-Backbone interact. energy: -1.118 local terms energy: -867.231056 where: bonds (distance) C4'-P energy: -160.786 bonds (distance) P-C4' energy: -163.476 flat angles C4'-P-C4' energy: -190.719 flat angles P-C4'-P energy: -126.951 tors. eta vs tors. theta energy: -225.299 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2736.229496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.229496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.466231 (E_RNA) where: Base-Base interactions energy: -1861.500 where: short stacking energy: -798.193 Base-Backbone interact. energy: -3.067 local terms energy: -871.900056 where: bonds (distance) C4'-P energy: -175.781 bonds (distance) P-C4' energy: -173.374 flat angles C4'-P-C4' energy: -187.920 flat angles P-C4'-P energy: -123.073 tors. eta vs tors. theta energy: -211.752 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2710.311941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.311941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.577833 (E_RNA) where: Base-Base interactions energy: -1871.425 where: short stacking energy: -821.889 Base-Backbone interact. energy: -3.405 local terms energy: -835.748373 where: bonds (distance) C4'-P energy: -164.058 bonds (distance) P-C4' energy: -157.300 flat angles C4'-P-C4' energy: -173.927 flat angles P-C4'-P energy: -125.679 tors. eta vs tors. theta energy: -214.784 Dist. restrs. and SS energy: 0.266 (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: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2554.424791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.424791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.181862 (E_RNA) where: Base-Base interactions energy: -1753.182 where: short stacking energy: -770.714 Base-Backbone interact. energy: -0.463 local terms energy: -801.536865 where: bonds (distance) C4'-P energy: -135.722 bonds (distance) P-C4' energy: -163.263 flat angles C4'-P-C4' energy: -168.821 flat angles P-C4'-P energy: -117.803 tors. eta vs tors. theta energy: -215.928 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2214.293283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.293283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.283773 (E_RNA) where: Base-Base interactions energy: -1460.445 where: short stacking energy: -668.963 Base-Backbone interact. energy: -2.502 local terms energy: -752.336380 where: bonds (distance) C4'-P energy: -139.326 bonds (distance) P-C4' energy: -148.878 flat angles C4'-P-C4' energy: -168.291 flat angles P-C4'-P energy: -117.715 tors. eta vs tors. theta energy: -178.126 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2141.865016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.865016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.740395 (E_RNA) where: Base-Base interactions energy: -1468.568 where: short stacking energy: -672.042 Base-Backbone interact. energy: 0.298 local terms energy: -674.470345 where: bonds (distance) C4'-P energy: -133.639 bonds (distance) P-C4' energy: -132.076 flat angles C4'-P-C4' energy: -167.120 flat angles P-C4'-P energy: -81.145 tors. eta vs tors. theta energy: -160.490 Dist. restrs. and SS energy: 0.875 (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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2004.992622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.992622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.286434 (E_RNA) where: Base-Base interactions energy: -1350.284 where: short stacking energy: -613.295 Base-Backbone interact. energy: -1.882 local terms energy: -653.119980 where: bonds (distance) C4'-P energy: -143.250 bonds (distance) P-C4' energy: -144.728 flat angles C4'-P-C4' energy: -147.559 flat angles P-C4'-P energy: -93.553 tors. eta vs tors. theta energy: -124.029 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1678.482504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.482504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.010352 (E_RNA) where: Base-Base interactions energy: -1047.933 where: short stacking energy: -528.446 Base-Backbone interact. energy: -0.120 local terms energy: -631.957150 where: bonds (distance) C4'-P energy: -137.345 bonds (distance) P-C4' energy: -140.318 flat angles C4'-P-C4' energy: -141.708 flat angles P-C4'-P energy: -111.249 tors. eta vs tors. theta energy: -101.339 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1457.229232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.229232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.777495 (E_RNA) where: Base-Base interactions energy: -889.582 where: short stacking energy: -398.175 Base-Backbone interact. energy: 0.228 local terms energy: -568.423681 where: bonds (distance) C4'-P energy: -136.437 bonds (distance) P-C4' energy: -141.914 flat angles C4'-P-C4' energy: -141.061 flat angles P-C4'-P energy: -84.472 tors. eta vs tors. theta energy: -64.540 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1245.749851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.749851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.163514 (E_RNA) where: Base-Base interactions energy: -723.628 where: short stacking energy: -380.157 Base-Backbone interact. energy: -1.743 local terms energy: -522.792076 where: bonds (distance) C4'-P energy: -135.278 bonds (distance) P-C4' energy: -118.915 flat angles C4'-P-C4' energy: -137.023 flat angles P-C4'-P energy: -81.009 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2854.375622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.375622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.664680 (E_RNA) where: Base-Base interactions energy: -1957.880 where: short stacking energy: -861.654 Base-Backbone interact. energy: -3.045 local terms energy: -893.739639 where: bonds (distance) C4'-P energy: -150.018 bonds (distance) P-C4' energy: -173.294 flat angles C4'-P-C4' energy: -193.584 flat angles P-C4'-P energy: -139.580 tors. eta vs tors. theta energy: -237.263 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2716.710226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.710226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.245449 (E_RNA) where: Base-Base interactions energy: -1897.174 where: short stacking energy: -793.774 Base-Backbone interact. energy: 6.311 local terms energy: -826.382593 where: bonds (distance) C4'-P energy: -151.440 bonds (distance) P-C4' energy: -163.227 flat angles C4'-P-C4' energy: -186.723 flat angles P-C4'-P energy: -122.144 tors. eta vs tors. theta energy: -202.849 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2687.654018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.654018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.760345 (E_RNA) where: Base-Base interactions energy: -1851.786 where: short stacking energy: -829.673 Base-Backbone interact. energy: -3.010 local terms energy: -832.964509 where: bonds (distance) C4'-P energy: -167.569 bonds (distance) P-C4' energy: -154.994 flat angles C4'-P-C4' energy: -186.047 flat angles P-C4'-P energy: -120.214 tors. eta vs tors. theta energy: -204.140 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2558.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.494709 (E_RNA) where: Base-Base interactions energy: -1785.309 where: short stacking energy: -787.016 Base-Backbone interact. energy: -3.206 local terms energy: -769.980458 where: bonds (distance) C4'-P energy: -144.986 bonds (distance) P-C4' energy: -134.222 flat angles C4'-P-C4' energy: -170.923 flat angles P-C4'-P energy: -112.391 tors. eta vs tors. theta energy: -207.458 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2234.286479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.286479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.700852 (E_RNA) where: Base-Base interactions energy: -1494.648 where: short stacking energy: -676.775 Base-Backbone interact. energy: 0.644 local terms energy: -740.696661 where: bonds (distance) C4'-P energy: -142.086 bonds (distance) P-C4' energy: -161.292 flat angles C4'-P-C4' energy: -165.596 flat angles P-C4'-P energy: -93.091 tors. eta vs tors. theta energy: -178.632 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2177.247322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.247322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.942345 (E_RNA) where: Base-Base interactions energy: -1442.694 where: short stacking energy: -671.891 Base-Backbone interact. energy: -2.528 local terms energy: -732.720444 where: bonds (distance) C4'-P energy: -150.963 bonds (distance) P-C4' energy: -148.793 flat angles C4'-P-C4' energy: -157.606 flat angles P-C4'-P energy: -98.569 tors. eta vs tors. theta energy: -176.790 Dist. restrs. and SS energy: 0.695 (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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2050.785310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.785310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.117181 (E_RNA) where: Base-Base interactions energy: -1391.459 where: short stacking energy: -615.673 Base-Backbone interact. energy: 1.302 local terms energy: -660.960164 where: bonds (distance) C4'-P energy: -120.030 bonds (distance) P-C4' energy: -134.570 flat angles C4'-P-C4' energy: -153.484 flat angles P-C4'-P energy: -100.120 tors. eta vs tors. theta energy: -152.757 Dist. restrs. and SS energy: 0.332 (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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1723.956804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.956804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.048642 (E_RNA) where: Base-Base interactions energy: -1106.786 where: short stacking energy: -541.906 Base-Backbone interact. energy: -1.833 local terms energy: -616.429353 where: bonds (distance) C4'-P energy: -113.846 bonds (distance) P-C4' energy: -141.451 flat angles C4'-P-C4' energy: -147.529 flat angles P-C4'-P energy: -87.835 tors. eta vs tors. theta energy: -125.768 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1473.860751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.860751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.083943 (E_RNA) where: Base-Base interactions energy: -913.582 where: short stacking energy: -435.361 Base-Backbone interact. energy: 3.497 local terms energy: -563.998641 where: bonds (distance) C4'-P energy: -126.310 bonds (distance) P-C4' energy: -160.946 flat angles C4'-P-C4' energy: -137.614 flat angles P-C4'-P energy: -66.247 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1215.564747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.564747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.302477 (E_RNA) where: Base-Base interactions energy: -703.082 where: short stacking energy: -339.449 Base-Backbone interact. energy: 4.023 local terms energy: -517.243875 where: bonds (distance) C4'-P energy: -136.223 bonds (distance) P-C4' energy: -131.807 flat angles C4'-P-C4' energy: -132.550 flat angles P-C4'-P energy: -86.273 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2880.125256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.125256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.559880 (E_RNA) where: Base-Base interactions energy: -1980.629 where: short stacking energy: -877.330 Base-Backbone interact. energy: -3.379 local terms energy: -896.552277 where: bonds (distance) C4'-P energy: -148.093 bonds (distance) P-C4' energy: -182.984 flat angles C4'-P-C4' energy: -196.979 flat angles P-C4'-P energy: -126.890 tors. eta vs tors. theta energy: -241.606 Dist. restrs. and SS energy: 0.435 (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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2761.321538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.321538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.984629 (E_RNA) where: Base-Base interactions energy: -1890.646 where: short stacking energy: -810.032 Base-Backbone interact. energy: -0.540 local terms energy: -870.798291 where: bonds (distance) C4'-P energy: -168.244 bonds (distance) P-C4' energy: -168.572 flat angles C4'-P-C4' energy: -192.470 flat angles P-C4'-P energy: -125.126 tors. eta vs tors. theta energy: -216.387 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2696.156403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.156403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.215077 (E_RNA) where: Base-Base interactions energy: -1857.752 where: short stacking energy: -830.541 Base-Backbone interact. energy: -4.427 local terms energy: -834.035595 where: bonds (distance) C4'-P energy: -154.679 bonds (distance) P-C4' energy: -149.940 flat angles C4'-P-C4' energy: -171.832 flat angles P-C4'-P energy: -133.113 tors. eta vs tors. theta energy: -224.472 Dist. restrs. and SS energy: 0.059 (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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2543.180769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.180769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.641812 (E_RNA) where: Base-Base interactions energy: -1717.438 where: short stacking energy: -765.386 Base-Backbone interact. energy: -2.249 local terms energy: -823.954957 where: bonds (distance) C4'-P energy: -150.886 bonds (distance) P-C4' energy: -167.526 flat angles C4'-P-C4' energy: -185.959 flat angles P-C4'-P energy: -110.858 tors. eta vs tors. theta energy: -208.726 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2315.692518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.692518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.273390 (E_RNA) where: Base-Base interactions energy: -1551.795 where: short stacking energy: -732.997 Base-Backbone interact. energy: -3.173 local terms energy: -761.305366 where: bonds (distance) C4'-P energy: -146.362 bonds (distance) P-C4' energy: -141.954 flat angles C4'-P-C4' energy: -165.091 flat angles P-C4'-P energy: -107.799 tors. eta vs tors. theta energy: -200.100 Dist. restrs. and SS energy: 0.581 (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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2205.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.451974 (E_RNA) where: Base-Base interactions energy: -1504.915 where: short stacking energy: -704.224 Base-Backbone interact. energy: -1.081 local terms energy: -700.456029 where: bonds (distance) C4'-P energy: -137.373 bonds (distance) P-C4' energy: -125.188 flat angles C4'-P-C4' energy: -173.043 flat angles P-C4'-P energy: -90.755 tors. eta vs tors. theta energy: -174.098 Dist. restrs. and SS energy: 0.927 (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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2018.157593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.157593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.548944 (E_RNA) where: Base-Base interactions energy: -1351.934 where: short stacking energy: -600.207 Base-Backbone interact. energy: -2.267 local terms energy: -665.348316 where: bonds (distance) C4'-P energy: -153.257 bonds (distance) P-C4' energy: -136.518 flat angles C4'-P-C4' energy: -140.520 flat angles P-C4'-P energy: -86.379 tors. eta vs tors. theta energy: -148.675 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1699.402644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.402644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.033067 (E_RNA) where: Base-Base interactions energy: -1053.266 where: short stacking energy: -511.891 Base-Backbone interact. energy: -0.710 local terms energy: -647.056784 where: bonds (distance) C4'-P energy: -143.461 bonds (distance) P-C4' energy: -141.434 flat angles C4'-P-C4' energy: -142.734 flat angles P-C4'-P energy: -99.482 tors. eta vs tors. theta energy: -119.946 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1488.925764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.925764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.518155 (E_RNA) where: Base-Base interactions energy: -926.704 where: short stacking energy: -434.416 Base-Backbone interact. energy: -0.632 local terms energy: -562.182458 where: bonds (distance) C4'-P energy: -144.737 bonds (distance) P-C4' energy: -138.470 flat angles C4'-P-C4' energy: -141.678 flat angles P-C4'-P energy: -80.838 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1235.007426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.007426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.343544 (E_RNA) where: Base-Base interactions energy: -726.576 where: short stacking energy: -339.511 Base-Backbone interact. energy: -2.028 local terms energy: -506.739358 where: bonds (distance) C4'-P energy: -129.129 bonds (distance) P-C4' energy: -138.923 flat angles C4'-P-C4' energy: -110.785 flat angles P-C4'-P energy: -70.988 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.336 (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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2829.950873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.950873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.575882 (E_RNA) where: Base-Base interactions energy: -1956.593 where: short stacking energy: -868.128 Base-Backbone interact. energy: -3.799 local terms energy: -870.183849 where: bonds (distance) C4'-P energy: -177.521 bonds (distance) P-C4' energy: -164.506 flat angles C4'-P-C4' energy: -185.882 flat angles P-C4'-P energy: -119.444 tors. eta vs tors. theta energy: -222.831 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2749.562391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.562391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.745313 (E_RNA) where: Base-Base interactions energy: -1923.125 where: short stacking energy: -802.144 Base-Backbone interact. energy: 0.807 local terms energy: -827.427162 where: bonds (distance) C4'-P energy: -155.830 bonds (distance) P-C4' energy: -161.702 flat angles C4'-P-C4' energy: -181.038 flat angles P-C4'-P energy: -122.008 tors. eta vs tors. theta energy: -206.849 Dist. restrs. and SS energy: 0.183 (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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2697.420470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.420470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.425586 (E_RNA) where: Base-Base interactions energy: -1845.422 where: short stacking energy: -818.136 Base-Backbone interact. energy: -2.227 local terms energy: -850.776019 where: bonds (distance) C4'-P energy: -164.429 bonds (distance) P-C4' energy: -158.733 flat angles C4'-P-C4' energy: -187.267 flat angles P-C4'-P energy: -126.925 tors. eta vs tors. theta energy: -213.423 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2542.304302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.304302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.796996 (E_RNA) where: Base-Base interactions energy: -1756.248 where: short stacking energy: -766.105 Base-Backbone interact. energy: -3.992 local terms energy: -782.556844 where: bonds (distance) C4'-P energy: -126.102 bonds (distance) P-C4' energy: -167.317 flat angles C4'-P-C4' energy: -184.396 flat angles P-C4'-P energy: -101.298 tors. eta vs tors. theta energy: -203.444 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2289.117239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.117239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.886012 (E_RNA) where: Base-Base interactions energy: -1514.721 where: short stacking energy: -704.789 Base-Backbone interact. energy: -2.168 local terms energy: -772.996561 where: bonds (distance) C4'-P energy: -146.845 bonds (distance) P-C4' energy: -143.410 flat angles C4'-P-C4' energy: -167.992 flat angles P-C4'-P energy: -108.713 tors. eta vs tors. theta energy: -206.037 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2190.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.265979 (E_RNA) where: Base-Base interactions energy: -1454.375 where: short stacking energy: -676.284 Base-Backbone interact. energy: -1.610 local terms energy: -735.280890 where: bonds (distance) C4'-P energy: -123.805 bonds (distance) P-C4' energy: -141.119 flat angles C4'-P-C4' energy: -165.000 flat angles P-C4'-P energy: -123.052 tors. eta vs tors. theta energy: -182.305 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2016.823279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.823279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.761412 (E_RNA) where: Base-Base interactions energy: -1343.820 where: short stacking energy: -604.014 Base-Backbone interact. energy: -1.739 local terms energy: -672.202775 where: bonds (distance) C4'-P energy: -125.475 bonds (distance) P-C4' energy: -158.125 flat angles C4'-P-C4' energy: -147.434 flat angles P-C4'-P energy: -105.008 tors. eta vs tors. theta energy: -136.161 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1726.155614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.155614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.149038 (E_RNA) where: Base-Base interactions energy: -1108.061 where: short stacking energy: -520.071 Base-Backbone interact. energy: 5.739 local terms energy: -624.827041 where: bonds (distance) C4'-P energy: -136.089 bonds (distance) P-C4' energy: -152.081 flat angles C4'-P-C4' energy: -128.217 flat angles P-C4'-P energy: -87.061 tors. eta vs tors. theta energy: -121.378 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1500.382181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.382181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.222619 (E_RNA) where: Base-Base interactions energy: -939.019 where: short stacking energy: -453.686 Base-Backbone interact. energy: 2.108 local terms energy: -564.311992 where: bonds (distance) C4'-P energy: -113.453 bonds (distance) P-C4' energy: -154.396 flat angles C4'-P-C4' energy: -138.955 flat angles P-C4'-P energy: -84.626 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1266.858218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.858218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.132183 (E_RNA) where: Base-Base interactions energy: -751.323 where: short stacking energy: -356.207 Base-Backbone interact. energy: 0.719 local terms energy: -516.528415 where: bonds (distance) C4'-P energy: -115.131 bonds (distance) P-C4' energy: -137.533 flat angles C4'-P-C4' energy: -127.646 flat angles P-C4'-P energy: -90.035 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2854.440837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.440837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.973538 (E_RNA) where: Base-Base interactions energy: -1970.990 where: short stacking energy: -871.250 Base-Backbone interact. energy: 1.362 local terms energy: -885.346041 where: bonds (distance) C4'-P energy: -162.250 bonds (distance) P-C4' energy: -167.459 flat angles C4'-P-C4' energy: -187.218 flat angles P-C4'-P energy: -127.985 tors. eta vs tors. theta energy: -240.434 Dist. restrs. and SS energy: 0.533 (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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2783.034489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.034489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.370828 (E_RNA) where: Base-Base interactions energy: -1933.159 where: short stacking energy: -813.520 Base-Backbone interact. energy: -3.438 local terms energy: -846.774357 where: bonds (distance) C4'-P energy: -167.013 bonds (distance) P-C4' energy: -167.085 flat angles C4'-P-C4' energy: -176.966 flat angles P-C4'-P energy: -117.418 tors. eta vs tors. theta energy: -218.292 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2726.824075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.824075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.008359 (E_RNA) where: Base-Base interactions energy: -1881.982 where: short stacking energy: -820.333 Base-Backbone interact. energy: -3.648 local terms energy: -841.377648 where: bonds (distance) C4'-P energy: -162.797 bonds (distance) P-C4' energy: -159.406 flat angles C4'-P-C4' energy: -178.887 flat angles P-C4'-P energy: -113.310 tors. eta vs tors. theta energy: -226.976 Dist. restrs. and SS energy: 0.184 (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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2500.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.895743 (E_RNA) where: Base-Base interactions energy: -1712.528 where: short stacking energy: -738.532 Base-Backbone interact. energy: -3.104 local terms energy: -785.263372 where: bonds (distance) C4'-P energy: -137.596 bonds (distance) P-C4' energy: -159.810 flat angles C4'-P-C4' energy: -177.509 flat angles P-C4'-P energy: -109.932 tors. eta vs tors. theta energy: -200.416 Dist. restrs. and SS energy: 0.397 (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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2232.929083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.929083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.583396 (E_RNA) where: Base-Base interactions energy: -1518.311 where: short stacking energy: -710.353 Base-Backbone interact. energy: -1.840 local terms energy: -713.432265 where: bonds (distance) C4'-P energy: -138.830 bonds (distance) P-C4' energy: -143.488 flat angles C4'-P-C4' energy: -151.400 flat angles P-C4'-P energy: -91.663 tors. eta vs tors. theta energy: -188.052 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2210.185204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.185204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.504141 (E_RNA) where: Base-Base interactions energy: -1474.605 where: short stacking energy: -691.770 Base-Backbone interact. energy: -1.888 local terms energy: -734.010587 where: bonds (distance) C4'-P energy: -123.729 bonds (distance) P-C4' energy: -158.289 flat angles C4'-P-C4' energy: -180.644 flat angles P-C4'-P energy: -98.787 tors. eta vs tors. theta energy: -172.562 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1948.188334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.188334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.709544 (E_RNA) where: Base-Base interactions energy: -1284.378 where: short stacking energy: -561.398 Base-Backbone interact. energy: -3.440 local terms energy: -661.891602 where: bonds (distance) C4'-P energy: -126.261 bonds (distance) P-C4' energy: -164.338 flat angles C4'-P-C4' energy: -140.536 flat angles P-C4'-P energy: -99.870 tors. eta vs tors. theta energy: -130.887 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1686.837157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.837157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.432359 (E_RNA) where: Base-Base interactions energy: -1079.289 where: short stacking energy: -503.545 Base-Backbone interact. energy: 8.407 local terms energy: -616.550225 where: bonds (distance) C4'-P energy: -127.198 bonds (distance) P-C4' energy: -143.672 flat angles C4'-P-C4' energy: -143.020 flat angles P-C4'-P energy: -106.801 tors. eta vs tors. theta energy: -95.859 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1504.000744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.000744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.285025 (E_RNA) where: Base-Base interactions energy: -943.424 where: short stacking energy: -469.150 Base-Backbone interact. energy: -3.560 local terms energy: -557.301367 where: bonds (distance) C4'-P energy: -126.077 bonds (distance) P-C4' energy: -135.615 flat angles C4'-P-C4' energy: -129.596 flat angles P-C4'-P energy: -83.397 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1232.000249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.000249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.374868 (E_RNA) where: Base-Base interactions energy: -720.496 where: short stacking energy: -342.090 Base-Backbone interact. energy: -1.358 local terms energy: -512.520384 where: bonds (distance) C4'-P energy: -142.142 bonds (distance) P-C4' energy: -127.140 flat angles C4'-P-C4' energy: -141.515 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2821.988934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.988934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.089844 (E_RNA) where: Base-Base interactions energy: -1943.088 where: short stacking energy: -827.884 Base-Backbone interact. energy: 0.022 local terms energy: -879.023638 where: bonds (distance) C4'-P energy: -169.052 bonds (distance) P-C4' energy: -165.321 flat angles C4'-P-C4' energy: -186.626 flat angles P-C4'-P energy: -132.610 tors. eta vs tors. theta energy: -225.413 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2795.072549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.072549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.218751 (E_RNA) where: Base-Base interactions energy: -1967.057 where: short stacking energy: -812.248 Base-Backbone interact. energy: -3.457 local terms energy: -824.704479 where: bonds (distance) C4'-P energy: -157.472 bonds (distance) P-C4' energy: -166.889 flat angles C4'-P-C4' energy: -187.275 flat angles P-C4'-P energy: -108.491 tors. eta vs tors. theta energy: -204.578 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2714.565141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.565141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.850895 (E_RNA) where: Base-Base interactions energy: -1880.657 where: short stacking energy: -795.188 Base-Backbone interact. energy: -6.175 local terms energy: -828.019352 where: bonds (distance) C4'-P energy: -143.583 bonds (distance) P-C4' energy: -156.129 flat angles C4'-P-C4' energy: -180.185 flat angles P-C4'-P energy: -126.132 tors. eta vs tors. theta energy: -221.991 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2507.423164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.423164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.132158 (E_RNA) where: Base-Base interactions energy: -1742.582 where: short stacking energy: -740.030 Base-Backbone interact. energy: -2.537 local terms energy: -763.013339 where: bonds (distance) C4'-P energy: -141.030 bonds (distance) P-C4' energy: -167.505 flat angles C4'-P-C4' energy: -160.674 flat angles P-C4'-P energy: -93.824 tors. eta vs tors. theta energy: -199.980 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2329.861779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.861779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.437379 (E_RNA) where: Base-Base interactions energy: -1572.928 where: short stacking energy: -743.333 Base-Backbone interact. energy: 2.543 local terms energy: -760.052745 where: bonds (distance) C4'-P energy: -147.371 bonds (distance) P-C4' energy: -139.796 flat angles C4'-P-C4' energy: -173.665 flat angles P-C4'-P energy: -97.434 tors. eta vs tors. theta energy: -201.787 Dist. restrs. and SS energy: 0.576 (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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2093.659352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.659352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.088119 (E_RNA) where: Base-Base interactions energy: -1401.066 where: short stacking energy: -630.209 Base-Backbone interact. energy: 1.265 local terms energy: -694.286844 where: bonds (distance) C4'-P energy: -126.104 bonds (distance) P-C4' energy: -142.209 flat angles C4'-P-C4' energy: -144.337 flat angles P-C4'-P energy: -107.996 tors. eta vs tors. theta energy: -173.641 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1972.448421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.448421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.076766 (E_RNA) where: Base-Base interactions energy: -1306.666 where: short stacking energy: -595.924 Base-Backbone interact. energy: -3.361 local terms energy: -663.050215 where: bonds (distance) C4'-P energy: -130.176 bonds (distance) P-C4' energy: -125.824 flat angles C4'-P-C4' energy: -173.336 flat angles P-C4'-P energy: -89.455 tors. eta vs tors. theta energy: -144.259 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1692.461148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.037191 (E_RNA) where: Base-Base interactions energy: -1083.348 where: short stacking energy: -501.470 Base-Backbone interact. energy: 2.540 local terms energy: -612.229322 where: bonds (distance) C4'-P energy: -122.997 bonds (distance) P-C4' energy: -148.501 flat angles C4'-P-C4' energy: -158.517 flat angles P-C4'-P energy: -83.562 tors. eta vs tors. theta energy: -98.653 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1490.969645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.969645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.630690 (E_RNA) where: Base-Base interactions energy: -948.600 where: short stacking energy: -455.661 Base-Backbone interact. energy: 0.784 local terms energy: -543.814015 where: bonds (distance) C4'-P energy: -120.284 bonds (distance) P-C4' energy: -125.791 flat angles C4'-P-C4' energy: -140.198 flat angles P-C4'-P energy: -70.247 tors. eta vs tors. theta energy: -87.295 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1283.421375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.421375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.001827 (E_RNA) where: Base-Base interactions energy: -748.753 where: short stacking energy: -344.476 Base-Backbone interact. energy: 1.265 local terms energy: -536.514120 where: bonds (distance) C4'-P energy: -116.817 bonds (distance) P-C4' energy: -139.074 flat angles C4'-P-C4' energy: -132.626 flat angles P-C4'-P energy: -107.039 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2833.184135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.184135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.896796 (E_RNA) where: Base-Base interactions energy: -1928.755 where: short stacking energy: -837.218 Base-Backbone interact. energy: -1.351 local terms energy: -903.790606 where: bonds (distance) C4'-P energy: -176.231 bonds (distance) P-C4' energy: -166.200 flat angles C4'-P-C4' energy: -194.299 flat angles P-C4'-P energy: -123.143 tors. eta vs tors. theta energy: -243.917 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2784.396654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.396654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.918541 (E_RNA) where: Base-Base interactions energy: -1936.880 where: short stacking energy: -866.595 Base-Backbone interact. energy: -3.323 local terms energy: -844.715180 where: bonds (distance) C4'-P energy: -164.742 bonds (distance) P-C4' energy: -143.918 flat angles C4'-P-C4' energy: -187.987 flat angles P-C4'-P energy: -116.608 tors. eta vs tors. theta energy: -231.461 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2725.205217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.205217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.592085 (E_RNA) where: Base-Base interactions energy: -1908.567 where: short stacking energy: -793.084 Base-Backbone interact. energy: -0.433 local terms energy: -816.592372 where: bonds (distance) C4'-P energy: -158.732 bonds (distance) P-C4' energy: -142.038 flat angles C4'-P-C4' energy: -186.334 flat angles P-C4'-P energy: -119.535 tors. eta vs tors. theta energy: -209.953 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2476.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.660394 (E_RNA) where: Base-Base interactions energy: -1674.034 where: short stacking energy: -759.945 Base-Backbone interact. energy: -2.509 local terms energy: -800.117508 where: bonds (distance) C4'-P energy: -157.467 bonds (distance) P-C4' energy: -155.751 flat angles C4'-P-C4' energy: -169.246 flat angles P-C4'-P energy: -106.737 tors. eta vs tors. theta energy: -210.917 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2413.899020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.899020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.160871 (E_RNA) where: Base-Base interactions energy: -1701.326 where: short stacking energy: -696.708 Base-Backbone interact. energy: -2.778 local terms energy: -710.056010 where: bonds (distance) C4'-P energy: -140.886 bonds (distance) P-C4' energy: -147.463 flat angles C4'-P-C4' energy: -165.607 flat angles P-C4'-P energy: -110.712 tors. eta vs tors. theta energy: -145.388 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2118.769132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.769132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.980496 (E_RNA) where: Base-Base interactions energy: -1396.859 where: short stacking energy: -623.890 Base-Backbone interact. energy: -1.920 local terms energy: -721.202312 where: bonds (distance) C4'-P energy: -138.276 bonds (distance) P-C4' energy: -170.121 flat angles C4'-P-C4' energy: -160.482 flat angles P-C4'-P energy: -92.850 tors. eta vs tors. theta energy: -159.473 Dist. restrs. and SS energy: 1.211 (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: 107 Temperature: 1.200000 Total energy: -1981.002451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.002451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.018303 (E_RNA) where: Base-Base interactions energy: -1330.933 where: short stacking energy: -623.319 Base-Backbone interact. energy: 1.285 local terms energy: -653.369877 where: bonds (distance) C4'-P energy: -130.068 bonds (distance) P-C4' energy: -132.720 flat angles C4'-P-C4' energy: -153.105 flat angles P-C4'-P energy: -101.480 tors. eta vs tors. theta energy: -135.997 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1752.189087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.189087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.043212 (E_RNA) where: Base-Base interactions energy: -1144.942 where: short stacking energy: -548.273 Base-Backbone interact. energy: -0.770 local terms energy: -607.330938 where: bonds (distance) C4'-P energy: -118.025 bonds (distance) P-C4' energy: -129.280 flat angles C4'-P-C4' energy: -145.171 flat angles P-C4'-P energy: -89.945 tors. eta vs tors. theta energy: -124.908 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1527.125827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.125827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.720423 (E_RNA) where: Base-Base interactions energy: -976.336 where: short stacking energy: -469.355 Base-Backbone interact. energy: -0.964 local terms energy: -550.420825 where: bonds (distance) C4'-P energy: -130.253 bonds (distance) P-C4' energy: -132.557 flat angles C4'-P-C4' energy: -116.738 flat angles P-C4'-P energy: -88.880 tors. eta vs tors. theta energy: -81.992 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1232.834410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.834410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.022928 (E_RNA) where: Base-Base interactions energy: -710.695 where: short stacking energy: -337.875 Base-Backbone interact. energy: -0.270 local terms energy: -523.058696 where: bonds (distance) C4'-P energy: -115.915 bonds (distance) P-C4' energy: -140.586 flat angles C4'-P-C4' energy: -142.621 flat angles P-C4'-P energy: -86.138 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2820.396520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.396520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.870574 (E_RNA) where: Base-Base interactions energy: -1935.569 where: short stacking energy: -829.807 Base-Backbone interact. energy: -3.401 local terms energy: -881.901067 where: bonds (distance) C4'-P energy: -153.960 bonds (distance) P-C4' energy: -173.397 flat angles C4'-P-C4' energy: -194.315 flat angles P-C4'-P energy: -129.372 tors. eta vs tors. theta energy: -230.857 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2786.283362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.283362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.352814 (E_RNA) where: Base-Base interactions energy: -1944.406 where: short stacking energy: -843.545 Base-Backbone interact. energy: -3.105 local terms energy: -839.842061 where: bonds (distance) C4'-P energy: -130.329 bonds (distance) P-C4' energy: -174.302 flat angles C4'-P-C4' energy: -185.432 flat angles P-C4'-P energy: -136.103 tors. eta vs tors. theta energy: -213.675 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2704.722433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.722433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.578009 (E_RNA) where: Base-Base interactions energy: -1873.319 where: short stacking energy: -777.180 Base-Backbone interact. energy: -0.684 local terms energy: -831.574443 where: bonds (distance) C4'-P energy: -160.980 bonds (distance) P-C4' energy: -171.751 flat angles C4'-P-C4' energy: -166.343 flat angles P-C4'-P energy: -116.667 tors. eta vs tors. theta energy: -215.834 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2553.401854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.401854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.621383 (E_RNA) where: Base-Base interactions energy: -1705.910 where: short stacking energy: -792.526 Base-Backbone interact. energy: -2.493 local terms energy: -845.217575 where: bonds (distance) C4'-P energy: -148.848 bonds (distance) P-C4' energy: -162.066 flat angles C4'-P-C4' energy: -182.173 flat angles P-C4'-P energy: -124.879 tors. eta vs tors. theta energy: -227.252 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2406.369044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.369044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.969360 (E_RNA) where: Base-Base interactions energy: -1659.468 where: short stacking energy: -700.015 Base-Backbone interact. energy: -2.763 local terms energy: -744.738453 where: bonds (distance) C4'-P energy: -149.774 bonds (distance) P-C4' energy: -147.198 flat angles C4'-P-C4' energy: -160.491 flat angles P-C4'-P energy: -109.158 tors. eta vs tors. theta energy: -178.118 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2117.702025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.702025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.579015 (E_RNA) where: Base-Base interactions energy: -1438.455 where: short stacking energy: -635.949 Base-Backbone interact. energy: -2.809 local terms energy: -677.314534 where: bonds (distance) C4'-P energy: -130.050 bonds (distance) P-C4' energy: -129.867 flat angles C4'-P-C4' energy: -160.731 flat angles P-C4'-P energy: -111.585 tors. eta vs tors. theta energy: -145.081 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1920.737077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.737077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.300602 (E_RNA) where: Base-Base interactions energy: -1259.610 where: short stacking energy: -574.431 Base-Backbone interact. energy: -2.242 local terms energy: -659.449407 where: bonds (distance) C4'-P energy: -149.233 bonds (distance) P-C4' energy: -131.246 flat angles C4'-P-C4' energy: -152.363 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -134.623 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1754.397213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.397213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.832140 (E_RNA) where: Base-Base interactions energy: -1145.860 where: short stacking energy: -554.621 Base-Backbone interact. energy: -1.066 local terms energy: -608.905855 where: bonds (distance) C4'-P energy: -126.738 bonds (distance) P-C4' energy: -136.375 flat angles C4'-P-C4' energy: -141.613 flat angles P-C4'-P energy: -86.481 tors. eta vs tors. theta energy: -117.699 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1584.417553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.417553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.178417 (E_RNA) where: Base-Base interactions energy: -1017.195 where: short stacking energy: -501.829 Base-Backbone interact. energy: -1.746 local terms energy: -566.237848 where: bonds (distance) C4'-P energy: -123.820 bonds (distance) P-C4' energy: -142.142 flat angles C4'-P-C4' energy: -137.005 flat angles P-C4'-P energy: -62.966 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1230.343385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.343385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.413548 (E_RNA) where: Base-Base interactions energy: -733.594 where: short stacking energy: -369.920 Base-Backbone interact. energy: -1.359 local terms energy: -496.460422 where: bonds (distance) C4'-P energy: -108.832 bonds (distance) P-C4' energy: -132.911 flat angles C4'-P-C4' energy: -121.607 flat angles P-C4'-P energy: -81.509 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2828.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.833102 (E_RNA) where: Base-Base interactions energy: -1952.829 where: short stacking energy: -846.767 Base-Backbone interact. energy: -0.517 local terms energy: -875.487202 where: bonds (distance) C4'-P energy: -166.616 bonds (distance) P-C4' energy: -168.839 flat angles C4'-P-C4' energy: -181.571 flat angles P-C4'-P energy: -128.423 tors. eta vs tors. theta energy: -230.038 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2859.465262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.465262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.177954 (E_RNA) where: Base-Base interactions energy: -1987.604 where: short stacking energy: -872.239 Base-Backbone interact. energy: -0.867 local terms energy: -871.707150 where: bonds (distance) C4'-P energy: -170.182 bonds (distance) P-C4' energy: -157.471 flat angles C4'-P-C4' energy: -186.598 flat angles P-C4'-P energy: -122.225 tors. eta vs tors. theta energy: -235.231 Dist. restrs. and SS energy: 0.713 (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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2683.394169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.394169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.610267 (E_RNA) where: Base-Base interactions energy: -1854.049 where: short stacking energy: -805.840 Base-Backbone interact. energy: -3.282 local terms energy: -826.278954 where: bonds (distance) C4'-P energy: -158.751 bonds (distance) P-C4' energy: -143.773 flat angles C4'-P-C4' energy: -191.136 flat angles P-C4'-P energy: -118.268 tors. eta vs tors. theta energy: -214.351 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2507.479982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.479982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.646015 (E_RNA) where: Base-Base interactions energy: -1713.010 where: short stacking energy: -781.933 Base-Backbone interact. energy: -3.681 local terms energy: -790.954870 where: bonds (distance) C4'-P energy: -152.191 bonds (distance) P-C4' energy: -152.422 flat angles C4'-P-C4' energy: -174.736 flat angles P-C4'-P energy: -95.353 tors. eta vs tors. theta energy: -216.253 Dist. restrs. and SS energy: 0.166 (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: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2430.612522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.612522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.602278 (E_RNA) where: Base-Base interactions energy: -1661.206 where: short stacking energy: -732.701 Base-Backbone interact. energy: -2.693 local terms energy: -769.703710 where: bonds (distance) C4'-P energy: -135.670 bonds (distance) P-C4' energy: -157.733 flat angles C4'-P-C4' energy: -161.892 flat angles P-C4'-P energy: -118.177 tors. eta vs tors. theta energy: -196.232 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2163.529241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.529241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.075319 (E_RNA) where: Base-Base interactions energy: -1421.227 where: short stacking energy: -628.128 Base-Backbone interact. energy: -2.345 local terms energy: -740.503849 where: bonds (distance) C4'-P energy: -138.220 bonds (distance) P-C4' energy: -151.724 flat angles C4'-P-C4' energy: -153.797 flat angles P-C4'-P energy: -117.040 tors. eta vs tors. theta energy: -179.723 Dist. restrs. and SS energy: 0.546 (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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2023.946925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.946925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.712206 (E_RNA) where: Base-Base interactions energy: -1334.303 where: short stacking energy: -589.088 Base-Backbone interact. energy: -5.042 local terms energy: -685.367926 where: bonds (distance) C4'-P energy: -138.759 bonds (distance) P-C4' energy: -146.383 flat angles C4'-P-C4' energy: -153.726 flat angles P-C4'-P energy: -105.773 tors. eta vs tors. theta energy: -140.727 Dist. restrs. and SS energy: 0.765 (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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1807.187404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.187404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.028850 (E_RNA) where: Base-Base interactions energy: -1187.472 where: short stacking energy: -561.030 Base-Backbone interact. energy: -0.150 local terms energy: -620.406472 where: bonds (distance) C4'-P energy: -123.891 bonds (distance) P-C4' energy: -143.642 flat angles C4'-P-C4' energy: -151.893 flat angles P-C4'-P energy: -79.125 tors. eta vs tors. theta energy: -121.856 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1465.554635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.554635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.054480 (E_RNA) where: Base-Base interactions energy: -892.824 where: short stacking energy: -440.721 Base-Backbone interact. energy: 8.893 local terms energy: -583.123100 where: bonds (distance) C4'-P energy: -164.330 bonds (distance) P-C4' energy: -128.505 flat angles C4'-P-C4' energy: -120.227 flat angles P-C4'-P energy: -96.041 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1244.769830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.769830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.385141 (E_RNA) where: Base-Base interactions energy: -751.591 where: short stacking energy: -397.873 Base-Backbone interact. energy: -2.181 local terms energy: -491.612535 where: bonds (distance) C4'-P energy: -113.134 bonds (distance) P-C4' energy: -127.074 flat angles C4'-P-C4' energy: -137.373 flat angles P-C4'-P energy: -70.051 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2915.653191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.653191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.564892 (E_RNA) where: Base-Base interactions energy: -2040.648 where: short stacking energy: -850.778 Base-Backbone interact. energy: -0.412 local terms energy: -875.504501 where: bonds (distance) C4'-P energy: -160.118 bonds (distance) P-C4' energy: -170.754 flat angles C4'-P-C4' energy: -196.135 flat angles P-C4'-P energy: -126.582 tors. eta vs tors. theta energy: -221.916 Dist. restrs. and SS energy: 0.912 (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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2748.108976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.108976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.368551 (E_RNA) where: Base-Base interactions energy: -1911.396 where: short stacking energy: -837.137 Base-Backbone interact. energy: -2.211 local terms energy: -834.761397 where: bonds (distance) C4'-P energy: -153.945 bonds (distance) P-C4' energy: -156.086 flat angles C4'-P-C4' energy: -183.085 flat angles P-C4'-P energy: -117.689 tors. eta vs tors. theta energy: -223.956 Dist. restrs. and SS energy: 0.260 (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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2689.964185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.964185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.141779 (E_RNA) where: Base-Base interactions energy: -1857.610 where: short stacking energy: -786.085 Base-Backbone interact. energy: -1.330 local terms energy: -831.201853 where: bonds (distance) C4'-P energy: -143.286 bonds (distance) P-C4' energy: -176.054 flat angles C4'-P-C4' energy: -195.696 flat angles P-C4'-P energy: -111.645 tors. eta vs tors. theta energy: -204.521 Dist. restrs. and SS energy: 0.178 (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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2537.221340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.221340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.283507 (E_RNA) where: Base-Base interactions energy: -1766.566 where: short stacking energy: -804.184 Base-Backbone interact. energy: 0.737 local terms energy: -772.454113 where: bonds (distance) C4'-P energy: -126.976 bonds (distance) P-C4' energy: -140.625 flat angles C4'-P-C4' energy: -162.378 flat angles P-C4'-P energy: -119.004 tors. eta vs tors. theta energy: -223.472 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2387.771699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.771699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.099297 (E_RNA) where: Base-Base interactions energy: -1691.368 where: short stacking energy: -708.866 Base-Backbone interact. energy: 3.409 local terms energy: -700.140567 where: bonds (distance) C4'-P energy: -116.593 bonds (distance) P-C4' energy: -151.634 flat angles C4'-P-C4' energy: -167.039 flat angles P-C4'-P energy: -92.496 tors. eta vs tors. theta energy: -172.379 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2213.147302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.147302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.806183 (E_RNA) where: Base-Base interactions energy: -1502.613 where: short stacking energy: -677.599 Base-Backbone interact. energy: -3.871 local terms energy: -707.322215 where: bonds (distance) C4'-P energy: -126.693 bonds (distance) P-C4' energy: -128.492 flat angles C4'-P-C4' energy: -171.645 flat angles P-C4'-P energy: -109.764 tors. eta vs tors. theta energy: -170.729 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1980.293143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.293143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.597648 (E_RNA) where: Base-Base interactions energy: -1319.171 where: short stacking energy: -588.101 Base-Backbone interact. energy: 0.766 local terms energy: -663.192821 where: bonds (distance) C4'-P energy: -132.793 bonds (distance) P-C4' energy: -135.448 flat angles C4'-P-C4' energy: -153.068 flat angles P-C4'-P energy: -98.523 tors. eta vs tors. theta energy: -143.361 Dist. restrs. and SS energy: 1.305 (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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1698.567368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.567368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.567426 (E_RNA) where: Base-Base interactions energy: -1115.621 where: short stacking energy: -533.704 Base-Backbone interact. energy: 0.387 local terms energy: -584.332965 where: bonds (distance) C4'-P energy: -132.013 bonds (distance) P-C4' energy: -139.375 flat angles C4'-P-C4' energy: -130.553 flat angles P-C4'-P energy: -79.671 tors. eta vs tors. theta energy: -102.721 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1493.029085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.029085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.583094 (E_RNA) where: Base-Base interactions energy: -922.160 where: short stacking energy: -437.975 Base-Backbone interact. energy: -1.902 local terms energy: -570.521058 where: bonds (distance) C4'-P energy: -147.046 bonds (distance) P-C4' energy: -116.984 flat angles C4'-P-C4' energy: -156.722 flat angles P-C4'-P energy: -81.916 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1221.071668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.071668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.669375 (E_RNA) where: Base-Base interactions energy: -753.654 where: short stacking energy: -371.176 Base-Backbone interact. energy: -1.098 local terms energy: -467.917938 where: bonds (distance) C4'-P energy: -104.405 bonds (distance) P-C4' energy: -129.425 flat angles C4'-P-C4' energy: -129.316 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2959.499581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.694833 (E_RNA) where: Base-Base interactions energy: -2054.220 where: short stacking energy: -895.374 Base-Backbone interact. energy: -0.937 local terms energy: -904.537044 where: bonds (distance) C4'-P energy: -159.587 bonds (distance) P-C4' energy: -172.364 flat angles C4'-P-C4' energy: -194.017 flat angles P-C4'-P energy: -139.691 tors. eta vs tors. theta energy: -238.878 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2730.816148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.816148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.441992 (E_RNA) where: Base-Base interactions energy: -1848.324 where: short stacking energy: -824.886 Base-Backbone interact. energy: -0.338 local terms energy: -882.780632 where: bonds (distance) C4'-P energy: -177.090 bonds (distance) P-C4' energy: -167.983 flat angles C4'-P-C4' energy: -189.482 flat angles P-C4'-P energy: -125.837 tors. eta vs tors. theta energy: -222.390 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2663.960533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.960533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.450970 (E_RNA) where: Base-Base interactions energy: -1824.084 where: short stacking energy: -773.577 Base-Backbone interact. energy: -0.910 local terms energy: -839.456446 where: bonds (distance) C4'-P energy: -174.315 bonds (distance) P-C4' energy: -163.250 flat angles C4'-P-C4' energy: -179.920 flat angles P-C4'-P energy: -116.184 tors. eta vs tors. theta energy: -205.788 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2537.149522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.149522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.571788 (E_RNA) where: Base-Base interactions energy: -1717.347 where: short stacking energy: -781.206 Base-Backbone interact. energy: -0.667 local terms energy: -819.557586 where: bonds (distance) C4'-P energy: -155.065 bonds (distance) P-C4' energy: -144.241 flat angles C4'-P-C4' energy: -179.808 flat angles P-C4'-P energy: -113.353 tors. eta vs tors. theta energy: -227.091 Dist. restrs. and SS energy: 0.422 (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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2404.193165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.193165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.037052 (E_RNA) where: Base-Base interactions energy: -1646.290 where: short stacking energy: -698.587 Base-Backbone interact. energy: -0.594 local terms energy: -758.152304 where: bonds (distance) C4'-P energy: -170.499 bonds (distance) P-C4' energy: -136.850 flat angles C4'-P-C4' energy: -162.976 flat angles P-C4'-P energy: -110.319 tors. eta vs tors. theta energy: -177.508 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2138.473380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.473380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.870046 (E_RNA) where: Base-Base interactions energy: -1424.995 where: short stacking energy: -649.730 Base-Backbone interact. energy: -2.959 local terms energy: -710.916130 where: bonds (distance) C4'-P energy: -145.773 bonds (distance) P-C4' energy: -144.700 flat angles C4'-P-C4' energy: -168.121 flat angles P-C4'-P energy: -93.195 tors. eta vs tors. theta energy: -159.127 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1951.711781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.711781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.597287 (E_RNA) where: Base-Base interactions energy: -1316.344 where: short stacking energy: -599.261 Base-Backbone interact. energy: -2.541 local terms energy: -633.712306 where: bonds (distance) C4'-P energy: -134.090 bonds (distance) P-C4' energy: -126.222 flat angles C4'-P-C4' energy: -158.985 flat angles P-C4'-P energy: -81.658 tors. eta vs tors. theta energy: -132.757 Dist. restrs. and SS energy: 0.886 (S_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: 111 Temperature: 1.250000 Total energy: -1684.703267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.703267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.022316 (E_RNA) where: Base-Base interactions energy: -1050.652 where: short stacking energy: -490.687 Base-Backbone interact. energy: 4.073 local terms energy: -639.444062 where: bonds (distance) C4'-P energy: -141.175 bonds (distance) P-C4' energy: -146.150 flat angles C4'-P-C4' energy: -148.922 flat angles P-C4'-P energy: -98.435 tors. eta vs tors. theta energy: -104.763 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1464.276045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.276045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.894107 (E_RNA) where: Base-Base interactions energy: -939.326 where: short stacking energy: -434.108 Base-Backbone interact. energy: -2.182 local terms energy: -523.386661 where: bonds (distance) C4'-P energy: -115.516 bonds (distance) P-C4' energy: -139.346 flat angles C4'-P-C4' energy: -141.127 flat angles P-C4'-P energy: -79.271 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1257.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.889926 (E_RNA) where: Base-Base interactions energy: -722.825 where: short stacking energy: -374.976 Base-Backbone interact. energy: -1.758 local terms energy: -533.307067 where: bonds (distance) C4'-P energy: -126.705 bonds (distance) P-C4' energy: -126.098 flat angles C4'-P-C4' energy: -143.778 flat angles P-C4'-P energy: -85.565 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2935.943436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.943436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.120897 (E_RNA) where: Base-Base interactions energy: -2064.236 where: short stacking energy: -894.067 Base-Backbone interact. energy: -1.975 local terms energy: -869.909890 where: bonds (distance) C4'-P energy: -159.813 bonds (distance) P-C4' energy: -166.921 flat angles C4'-P-C4' energy: -188.657 flat angles P-C4'-P energy: -115.597 tors. eta vs tors. theta energy: -238.922 Dist. restrs. and SS energy: 0.177 (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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2733.191298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.191298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.837890 (E_RNA) where: Base-Base interactions energy: -1900.481 where: short stacking energy: -838.208 Base-Backbone interact. energy: -2.519 local terms energy: -830.838226 where: bonds (distance) C4'-P energy: -152.020 bonds (distance) P-C4' energy: -150.070 flat angles C4'-P-C4' energy: -184.285 flat angles P-C4'-P energy: -123.585 tors. eta vs tors. theta energy: -220.878 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2717.734340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.734340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.029703 (E_RNA) where: Base-Base interactions energy: -1899.006 where: short stacking energy: -798.385 Base-Backbone interact. energy: -5.560 local terms energy: -813.463394 where: bonds (distance) C4'-P energy: -127.788 bonds (distance) P-C4' energy: -162.608 flat angles C4'-P-C4' energy: -179.190 flat angles P-C4'-P energy: -130.352 tors. eta vs tors. theta energy: -213.526 Dist. restrs. and SS energy: 0.295 (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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2548.528378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.528378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.428553 (E_RNA) where: Base-Base interactions energy: -1724.924 where: short stacking energy: -782.380 Base-Backbone interact. energy: -2.278 local terms energy: -822.226300 where: bonds (distance) C4'-P energy: -141.294 bonds (distance) P-C4' energy: -150.417 flat angles C4'-P-C4' energy: -192.099 flat angles P-C4'-P energy: -105.748 tors. eta vs tors. theta energy: -232.669 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2386.615724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.615724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.861245 (E_RNA) where: Base-Base interactions energy: -1612.100 where: short stacking energy: -733.314 Base-Backbone interact. energy: -3.302 local terms energy: -772.459145 where: bonds (distance) C4'-P energy: -155.127 bonds (distance) P-C4' energy: -151.539 flat angles C4'-P-C4' energy: -177.909 flat angles P-C4'-P energy: -87.738 tors. eta vs tors. theta energy: -200.146 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2084.829026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.829026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.549461 (E_RNA) where: Base-Base interactions energy: -1386.276 where: short stacking energy: -641.150 Base-Backbone interact. energy: -1.893 local terms energy: -697.380412 where: bonds (distance) C4'-P energy: -129.729 bonds (distance) P-C4' energy: -142.836 flat angles C4'-P-C4' energy: -176.120 flat angles P-C4'-P energy: -82.256 tors. eta vs tors. theta energy: -166.440 Dist. restrs. and SS energy: 0.720 (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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1987.713899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.713899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.441537 (E_RNA) where: Base-Base interactions energy: -1333.256 where: short stacking energy: -601.646 Base-Backbone interact. energy: -2.137 local terms energy: -653.049222 where: bonds (distance) C4'-P energy: -149.718 bonds (distance) P-C4' energy: -133.221 flat angles C4'-P-C4' energy: -140.113 flat angles P-C4'-P energy: -89.982 tors. eta vs tors. theta energy: -140.015 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1650.016559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.016559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.995199 (E_RNA) where: Base-Base interactions energy: -1036.415 where: short stacking energy: -496.300 Base-Backbone interact. energy: 4.885 local terms energy: -619.465636 where: bonds (distance) C4'-P energy: -152.431 bonds (distance) P-C4' energy: -140.750 flat angles C4'-P-C4' energy: -130.627 flat angles P-C4'-P energy: -89.893 tors. eta vs tors. theta energy: -105.765 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1454.735351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.735351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.296392 (E_RNA) where: Base-Base interactions energy: -902.653 where: short stacking energy: -418.780 Base-Backbone interact. energy: -1.508 local terms energy: -552.135359 where: bonds (distance) C4'-P energy: -123.731 bonds (distance) P-C4' energy: -152.007 flat angles C4'-P-C4' energy: -146.625 flat angles P-C4'-P energy: -61.052 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1268.326428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.326428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.571796 (E_RNA) where: Base-Base interactions energy: -767.475 where: short stacking energy: -393.854 Base-Backbone interact. energy: 1.162 local terms energy: -502.258234 where: bonds (distance) C4'-P energy: -128.482 bonds (distance) P-C4' energy: -137.843 flat angles C4'-P-C4' energy: -125.726 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2944.273658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.273658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.457280 (E_RNA) where: Base-Base interactions energy: -2083.292 where: short stacking energy: -883.314 Base-Backbone interact. energy: 5.185 local terms energy: -866.350052 where: bonds (distance) C4'-P energy: -168.283 bonds (distance) P-C4' energy: -157.633 flat angles C4'-P-C4' energy: -183.741 flat angles P-C4'-P energy: -131.479 tors. eta vs tors. theta energy: -225.213 Dist. restrs. and SS energy: 0.184 (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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2773.717705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.717705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.935180 (E_RNA) where: Base-Base interactions energy: -1904.308 where: short stacking energy: -830.301 Base-Backbone interact. energy: -5.449 local terms energy: -865.178196 where: bonds (distance) C4'-P energy: -149.235 bonds (distance) P-C4' energy: -165.569 flat angles C4'-P-C4' energy: -187.127 flat angles P-C4'-P energy: -127.099 tors. eta vs tors. theta energy: -236.149 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2705.395311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.395311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.863944 (E_RNA) where: Base-Base interactions energy: -1866.072 where: short stacking energy: -799.750 Base-Backbone interact. energy: -2.459 local terms energy: -837.332785 where: bonds (distance) C4'-P energy: -166.124 bonds (distance) P-C4' energy: -155.401 flat angles C4'-P-C4' energy: -184.873 flat angles P-C4'-P energy: -114.297 tors. eta vs tors. theta energy: -216.638 Dist. restrs. and SS energy: 0.469 (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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2563.931218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.931218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.466951 (E_RNA) where: Base-Base interactions energy: -1752.936 where: short stacking energy: -812.969 Base-Backbone interact. energy: 0.079 local terms energy: -811.610611 where: bonds (distance) C4'-P energy: -149.741 bonds (distance) P-C4' energy: -145.326 flat angles C4'-P-C4' energy: -169.103 flat angles P-C4'-P energy: -111.602 tors. eta vs tors. theta energy: -235.838 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2362.125936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.125936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.014567 (E_RNA) where: Base-Base interactions energy: -1619.852 where: short stacking energy: -728.572 Base-Backbone interact. energy: -4.319 local terms energy: -738.844090 where: bonds (distance) C4'-P energy: -144.839 bonds (distance) P-C4' energy: -153.521 flat angles C4'-P-C4' energy: -151.477 flat angles P-C4'-P energy: -97.054 tors. eta vs tors. theta energy: -191.954 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2163.681414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.681414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.115683 (E_RNA) where: Base-Base interactions energy: -1481.824 where: short stacking energy: -646.877 Base-Backbone interact. energy: -0.193 local terms energy: -682.099100 where: bonds (distance) C4'-P energy: -134.221 bonds (distance) P-C4' energy: -137.173 flat angles C4'-P-C4' energy: -156.952 flat angles P-C4'-P energy: -108.927 tors. eta vs tors. theta energy: -144.826 Dist. restrs. and SS energy: 0.434 (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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2083.974342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.974342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.055346 (E_RNA) where: Base-Base interactions energy: -1375.570 where: short stacking energy: -644.246 Base-Backbone interact. energy: 0.998 local terms energy: -710.483263 where: bonds (distance) C4'-P energy: -113.427 bonds (distance) P-C4' energy: -147.488 flat angles C4'-P-C4' energy: -175.461 flat angles P-C4'-P energy: -102.318 tors. eta vs tors. theta energy: -171.789 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1643.121868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.121868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.978838 (E_RNA) where: Base-Base interactions energy: -1051.494 where: short stacking energy: -507.608 Base-Backbone interact. energy: -1.349 local terms energy: -591.135495 where: bonds (distance) C4'-P energy: -139.586 bonds (distance) P-C4' energy: -116.584 flat angles C4'-P-C4' energy: -138.771 flat angles P-C4'-P energy: -81.805 tors. eta vs tors. theta energy: -114.389 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1474.469060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.469060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.193122 (E_RNA) where: Base-Base interactions energy: -913.572 where: short stacking energy: -442.006 Base-Backbone interact. energy: -1.525 local terms energy: -560.096400 where: bonds (distance) C4'-P energy: -128.419 bonds (distance) P-C4' energy: -142.560 flat angles C4'-P-C4' energy: -135.233 flat angles P-C4'-P energy: -71.926 tors. eta vs tors. theta energy: -81.959 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1245.438083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.438083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.544925 (E_RNA) where: Base-Base interactions energy: -747.504 where: short stacking energy: -362.105 Base-Backbone interact. energy: 0.473 local terms energy: -499.513706 where: bonds (distance) C4'-P energy: -124.323 bonds (distance) P-C4' energy: -136.869 flat angles C4'-P-C4' energy: -132.617 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2915.825655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.825655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.934657 (E_RNA) where: Base-Base interactions energy: -2033.081 where: short stacking energy: -870.609 Base-Backbone interact. energy: -3.240 local terms energy: -879.613801 where: bonds (distance) C4'-P energy: -155.270 bonds (distance) P-C4' energy: -178.488 flat angles C4'-P-C4' energy: -188.108 flat angles P-C4'-P energy: -126.332 tors. eta vs tors. theta energy: -231.417 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2796.375957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.375957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.800601 (E_RNA) where: Base-Base interactions energy: -1938.535 where: short stacking energy: -848.322 Base-Backbone interact. energy: -4.759 local terms energy: -853.507291 where: bonds (distance) C4'-P energy: -166.932 bonds (distance) P-C4' energy: -152.215 flat angles C4'-P-C4' energy: -188.818 flat angles P-C4'-P energy: -108.210 tors. eta vs tors. theta energy: -237.333 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2677.660410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.660410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.464880 (E_RNA) where: Base-Base interactions energy: -1864.365 where: short stacking energy: -790.285 Base-Backbone interact. energy: -4.615 local terms energy: -809.484939 where: bonds (distance) C4'-P energy: -158.330 bonds (distance) P-C4' energy: -155.603 flat angles C4'-P-C4' energy: -168.959 flat angles P-C4'-P energy: -111.084 tors. eta vs tors. theta energy: -215.509 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2536.057703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.057703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.439033 (E_RNA) where: Base-Base interactions energy: -1714.454 where: short stacking energy: -790.437 Base-Backbone interact. energy: -3.522 local terms energy: -818.463111 where: bonds (distance) C4'-P energy: -134.845 bonds (distance) P-C4' energy: -153.376 flat angles C4'-P-C4' energy: -171.691 flat angles P-C4'-P energy: -125.944 tors. eta vs tors. theta energy: -232.608 Dist. restrs. and SS energy: 0.381 (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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2325.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.768057 (E_RNA) where: Base-Base interactions energy: -1580.467 where: short stacking energy: -706.673 Base-Backbone interact. energy: -0.480 local terms energy: -745.820642 where: bonds (distance) C4'-P energy: -127.927 bonds (distance) P-C4' energy: -157.706 flat angles C4'-P-C4' energy: -169.452 flat angles P-C4'-P energy: -101.020 tors. eta vs tors. theta energy: -189.716 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2172.285219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.285219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.297519 (E_RNA) where: Base-Base interactions energy: -1467.499 where: short stacking energy: -637.246 Base-Backbone interact. energy: -0.664 local terms energy: -705.134520 where: bonds (distance) C4'-P energy: -131.732 bonds (distance) P-C4' energy: -155.255 flat angles C4'-P-C4' energy: -157.050 flat angles P-C4'-P energy: -107.792 tors. eta vs tors. theta energy: -153.306 Dist. restrs. and SS energy: 1.012 (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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2019.629576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.629576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.161885 (E_RNA) where: Base-Base interactions energy: -1358.002 where: short stacking energy: -647.760 Base-Backbone interact. energy: -2.589 local terms energy: -660.571097 where: bonds (distance) C4'-P energy: -125.912 bonds (distance) P-C4' energy: -127.299 flat angles C4'-P-C4' energy: -141.704 flat angles P-C4'-P energy: -105.941 tors. eta vs tors. theta energy: -159.716 Dist. restrs. and SS energy: 1.532 (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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1690.189751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.189751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.971010 (E_RNA) where: Base-Base interactions energy: -1055.435 where: short stacking energy: -503.461 Base-Backbone interact. energy: 1.409 local terms energy: -636.945531 where: bonds (distance) C4'-P energy: -140.197 bonds (distance) P-C4' energy: -130.363 flat angles C4'-P-C4' energy: -152.414 flat angles P-C4'-P energy: -104.838 tors. eta vs tors. theta energy: -109.134 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1665.639581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.639581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.720849 (E_RNA) where: Base-Base interactions energy: -1061.124 where: short stacking energy: -503.838 Base-Backbone interact. energy: -1.437 local terms energy: -604.159541 where: bonds (distance) C4'-P energy: -125.678 bonds (distance) P-C4' energy: -136.192 flat angles C4'-P-C4' energy: -148.734 flat angles P-C4'-P energy: -86.578 tors. eta vs tors. theta energy: -106.978 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1195.325571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.325571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.759369 (E_RNA) where: Base-Base interactions energy: -726.861 where: short stacking energy: -355.847 Base-Backbone interact. energy: 0.325 local terms energy: -470.222916 where: bonds (distance) C4'-P energy: -138.783 bonds (distance) P-C4' energy: -125.881 flat angles C4'-P-C4' energy: -113.149 flat angles P-C4'-P energy: -70.966 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2946.484967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.484967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.036021 (E_RNA) where: Base-Base interactions energy: -2050.495 where: short stacking energy: -903.359 Base-Backbone interact. energy: -3.806 local terms energy: -892.735287 where: bonds (distance) C4'-P energy: -163.807 bonds (distance) P-C4' energy: -163.596 flat angles C4'-P-C4' energy: -185.078 flat angles P-C4'-P energy: -137.939 tors. eta vs tors. theta energy: -242.316 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2731.023204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.023204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.433744 (E_RNA) where: Base-Base interactions energy: -1861.741 where: short stacking energy: -798.636 Base-Backbone interact. energy: -3.329 local terms energy: -866.363783 where: bonds (distance) C4'-P energy: -166.324 bonds (distance) P-C4' energy: -168.720 flat angles C4'-P-C4' energy: -185.554 flat angles P-C4'-P energy: -132.725 tors. eta vs tors. theta energy: -213.041 Dist. restrs. and SS energy: 0.411 (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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2710.389806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.389806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.803249 (E_RNA) where: Base-Base interactions energy: -1891.440 where: short stacking energy: -836.220 Base-Backbone interact. energy: -5.195 local terms energy: -814.168449 where: bonds (distance) C4'-P energy: -140.400 bonds (distance) P-C4' energy: -165.608 flat angles C4'-P-C4' energy: -172.350 flat angles P-C4'-P energy: -104.208 tors. eta vs tors. theta energy: -231.603 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2532.064552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.064552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.274945 (E_RNA) where: Base-Base interactions energy: -1706.467 where: short stacking energy: -797.059 Base-Backbone interact. energy: 0.428 local terms energy: -826.236038 where: bonds (distance) C4'-P energy: -148.452 bonds (distance) P-C4' energy: -154.870 flat angles C4'-P-C4' energy: -179.838 flat angles P-C4'-P energy: -109.150 tors. eta vs tors. theta energy: -233.927 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2295.995572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.995572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.725143 (E_RNA) where: Base-Base interactions energy: -1548.615 where: short stacking energy: -697.838 Base-Backbone interact. energy: -1.061 local terms energy: -747.048502 where: bonds (distance) C4'-P energy: -161.249 bonds (distance) P-C4' energy: -144.643 flat angles C4'-P-C4' energy: -152.179 flat angles P-C4'-P energy: -106.233 tors. eta vs tors. theta energy: -182.744 Dist. restrs. and SS energy: 0.730 (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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2115.980126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.980126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.603263 (E_RNA) where: Base-Base interactions energy: -1415.597 where: short stacking energy: -642.885 Base-Backbone interact. energy: 2.147 local terms energy: -703.152638 where: bonds (distance) C4'-P energy: -126.400 bonds (distance) P-C4' energy: -147.135 flat angles C4'-P-C4' energy: -151.236 flat angles P-C4'-P energy: -122.379 tors. eta vs tors. theta energy: -156.003 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2045.478355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.478355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.072169 (E_RNA) where: Base-Base interactions energy: -1393.126 where: short stacking energy: -609.711 Base-Backbone interact. energy: -1.039 local terms energy: -651.908015 where: bonds (distance) C4'-P energy: -137.939 bonds (distance) P-C4' energy: -150.468 flat angles C4'-P-C4' energy: -128.164 flat angles P-C4'-P energy: -93.727 tors. eta vs tors. theta energy: -141.609 Dist. restrs. and SS energy: 0.594 (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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1706.897523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.897523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.999612 (E_RNA) where: Base-Base interactions energy: -1085.646 where: short stacking energy: -512.068 Base-Backbone interact. energy: -3.074 local terms energy: -619.279074 where: bonds (distance) C4'-P energy: -136.974 bonds (distance) P-C4' energy: -146.399 flat angles C4'-P-C4' energy: -142.271 flat angles P-C4'-P energy: -99.928 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1570.457287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.457287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.352853 (E_RNA) where: Base-Base interactions energy: -994.392 where: short stacking energy: -463.725 Base-Backbone interact. energy: -4.741 local terms energy: -572.220372 where: bonds (distance) C4'-P energy: -122.528 bonds (distance) P-C4' energy: -117.205 flat angles C4'-P-C4' energy: -140.828 flat angles P-C4'-P energy: -106.581 tors. eta vs tors. theta energy: -85.077 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1311.640621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.640621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.768389 (E_RNA) where: Base-Base interactions energy: -777.505 where: short stacking energy: -374.029 Base-Backbone interact. energy: -1.975 local terms energy: -533.288243 where: bonds (distance) C4'-P energy: -131.686 bonds (distance) P-C4' energy: -129.216 flat angles C4'-P-C4' energy: -121.940 flat angles P-C4'-P energy: -101.741 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2936.769056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.769056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.968398 (E_RNA) where: Base-Base interactions energy: -2020.987 where: short stacking energy: -878.102 Base-Backbone interact. energy: 4.110 local terms energy: -920.091475 where: bonds (distance) C4'-P energy: -166.965 bonds (distance) P-C4' energy: -182.010 flat angles C4'-P-C4' energy: -202.438 flat angles P-C4'-P energy: -133.389 tors. eta vs tors. theta energy: -235.290 Dist. restrs. and SS energy: 0.199 (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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2730.355324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.355324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.492710 (E_RNA) where: Base-Base interactions energy: -1889.762 where: short stacking energy: -829.661 Base-Backbone interact. energy: -3.037 local terms energy: -837.694083 where: bonds (distance) C4'-P energy: -171.385 bonds (distance) P-C4' energy: -143.329 flat angles C4'-P-C4' energy: -180.054 flat angles P-C4'-P energy: -120.219 tors. eta vs tors. theta energy: -222.708 Dist. restrs. and SS energy: 0.137 (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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2680.483516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.483516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.060624 (E_RNA) where: Base-Base interactions energy: -1866.113 where: short stacking energy: -816.750 Base-Backbone interact. energy: -2.667 local terms energy: -812.280699 where: bonds (distance) C4'-P energy: -149.523 bonds (distance) P-C4' energy: -155.452 flat angles C4'-P-C4' energy: -177.518 flat angles P-C4'-P energy: -101.883 tors. eta vs tors. theta energy: -227.905 Dist. restrs. and SS energy: 0.577 (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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2525.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.428532 (E_RNA) where: Base-Base interactions energy: -1735.582 where: short stacking energy: -795.565 Base-Backbone interact. energy: -1.276 local terms energy: -789.570169 where: bonds (distance) C4'-P energy: -145.183 bonds (distance) P-C4' energy: -153.388 flat angles C4'-P-C4' energy: -170.167 flat angles P-C4'-P energy: -116.556 tors. eta vs tors. theta energy: -204.277 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2304.241608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.241608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.640433 (E_RNA) where: Base-Base interactions energy: -1549.514 where: short stacking energy: -684.529 Base-Backbone interact. energy: -2.272 local terms energy: -752.854112 where: bonds (distance) C4'-P energy: -150.899 bonds (distance) P-C4' energy: -149.603 flat angles C4'-P-C4' energy: -164.811 flat angles P-C4'-P energy: -111.547 tors. eta vs tors. theta energy: -175.994 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2140.666161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.666161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.975119 (E_RNA) where: Base-Base interactions energy: -1395.262 where: short stacking energy: -671.462 Base-Backbone interact. energy: -2.175 local terms energy: -743.537965 where: bonds (distance) C4'-P energy: -133.358 bonds (distance) P-C4' energy: -149.920 flat angles C4'-P-C4' energy: -157.709 flat angles P-C4'-P energy: -114.297 tors. eta vs tors. theta energy: -188.255 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2066.975549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.975549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.537842 (E_RNA) where: Base-Base interactions energy: -1420.577 where: short stacking energy: -626.962 Base-Backbone interact. energy: -3.404 local terms energy: -644.556913 where: bonds (distance) C4'-P energy: -123.896 bonds (distance) P-C4' energy: -136.845 flat angles C4'-P-C4' energy: -138.343 flat angles P-C4'-P energy: -94.782 tors. eta vs tors. theta energy: -150.691 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1719.726954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.726954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.303563 (E_RNA) where: Base-Base interactions energy: -1103.265 where: short stacking energy: -517.142 Base-Backbone interact. energy: 3.062 local terms energy: -620.101176 where: bonds (distance) C4'-P energy: -136.998 bonds (distance) P-C4' energy: -144.053 flat angles C4'-P-C4' energy: -128.521 flat angles P-C4'-P energy: -96.601 tors. eta vs tors. theta energy: -113.928 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1545.277933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.277933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.983988 (E_RNA) where: Base-Base interactions energy: -963.981 where: short stacking energy: -446.437 Base-Backbone interact. energy: 1.582 local terms energy: -583.585488 where: bonds (distance) C4'-P energy: -122.463 bonds (distance) P-C4' energy: -153.588 flat angles C4'-P-C4' energy: -122.651 flat angles P-C4'-P energy: -98.014 tors. eta vs tors. theta energy: -86.870 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1358.795621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.795621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.931332 (E_RNA) where: Base-Base interactions energy: -854.006 where: short stacking energy: -430.533 Base-Backbone interact. energy: -0.333 local terms energy: -505.592545 where: bonds (distance) C4'-P energy: -120.279 bonds (distance) P-C4' energy: -130.050 flat angles C4'-P-C4' energy: -124.099 flat angles P-C4'-P energy: -74.411 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2926.214168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.214168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.743791 (E_RNA) where: Base-Base interactions energy: -2072.453 where: short stacking energy: -893.247 Base-Backbone interact. energy: -1.088 local terms energy: -853.203273 where: bonds (distance) C4'-P energy: -158.423 bonds (distance) P-C4' energy: -164.483 flat angles C4'-P-C4' energy: -174.645 flat angles P-C4'-P energy: -117.373 tors. eta vs tors. theta energy: -238.279 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2753.666410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.666410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.226017 (E_RNA) where: Base-Base interactions energy: -1891.570 where: short stacking energy: -819.283 Base-Backbone interact. energy: -6.693 local terms energy: -855.962226 where: bonds (distance) C4'-P energy: -142.744 bonds (distance) P-C4' energy: -175.665 flat angles C4'-P-C4' energy: -172.747 flat angles P-C4'-P energy: -135.081 tors. eta vs tors. theta energy: -229.725 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2601.619371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.619371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.998732 (E_RNA) where: Base-Base interactions energy: -1770.526 where: short stacking energy: -813.303 Base-Backbone interact. energy: -0.062 local terms energy: -831.410718 where: bonds (distance) C4'-P energy: -140.702 bonds (distance) P-C4' energy: -160.622 flat angles C4'-P-C4' energy: -193.212 flat angles P-C4'-P energy: -119.357 tors. eta vs tors. theta energy: -217.518 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2548.360312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.360312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.787364 (E_RNA) where: Base-Base interactions energy: -1736.581 where: short stacking energy: -784.383 Base-Backbone interact. energy: -1.440 local terms energy: -810.765928 where: bonds (distance) C4'-P energy: -135.248 bonds (distance) P-C4' energy: -167.107 flat angles C4'-P-C4' energy: -172.218 flat angles P-C4'-P energy: -111.807 tors. eta vs tors. theta energy: -224.386 Dist. restrs. and SS energy: 0.427 (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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2270.796678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.796678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.548454 (E_RNA) where: Base-Base interactions energy: -1526.339 where: short stacking energy: -677.475 Base-Backbone interact. energy: -1.237 local terms energy: -743.973430 where: bonds (distance) C4'-P energy: -136.055 bonds (distance) P-C4' energy: -159.070 flat angles C4'-P-C4' energy: -152.275 flat angles P-C4'-P energy: -119.941 tors. eta vs tors. theta energy: -176.632 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2186.519931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.519931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.233795 (E_RNA) where: Base-Base interactions energy: -1453.957 where: short stacking energy: -645.856 Base-Backbone interact. energy: -5.127 local terms energy: -728.149673 where: bonds (distance) C4'-P energy: -147.731 bonds (distance) P-C4' energy: -161.010 flat angles C4'-P-C4' energy: -164.111 flat angles P-C4'-P energy: -101.966 tors. eta vs tors. theta energy: -153.332 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2022.528367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.528367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.899087 (E_RNA) where: Base-Base interactions energy: -1335.333 where: short stacking energy: -571.469 Base-Backbone interact. energy: 1.593 local terms energy: -689.158434 where: bonds (distance) C4'-P energy: -153.800 bonds (distance) P-C4' energy: -151.178 flat angles C4'-P-C4' energy: -153.709 flat angles P-C4'-P energy: -95.012 tors. eta vs tors. theta energy: -135.460 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1757.389360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.389360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.260711 (E_RNA) where: Base-Base interactions energy: -1139.774 where: short stacking energy: -499.434 Base-Backbone interact. energy: -3.713 local terms energy: -614.772987 where: bonds (distance) C4'-P energy: -122.029 bonds (distance) P-C4' energy: -136.749 flat angles C4'-P-C4' energy: -146.781 flat angles P-C4'-P energy: -95.297 tors. eta vs tors. theta energy: -113.916 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1574.711374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.711374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.706361 (E_RNA) where: Base-Base interactions energy: -996.229 where: short stacking energy: -476.745 Base-Backbone interact. energy: 1.487 local terms energy: -580.963905 where: bonds (distance) C4'-P energy: -138.421 bonds (distance) P-C4' energy: -141.903 flat angles C4'-P-C4' energy: -123.550 flat angles P-C4'-P energy: -73.692 tors. eta vs tors. theta energy: -103.397 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1243.395611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.395611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.122559 (E_RNA) where: Base-Base interactions energy: -773.383 where: short stacking energy: -362.216 Base-Backbone interact. energy: -1.455 local terms energy: -470.284350 where: bonds (distance) C4'-P energy: -133.665 bonds (distance) P-C4' energy: -130.582 flat angles C4'-P-C4' energy: -103.279 flat angles P-C4'-P energy: -61.753 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2955.219700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.219700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.355935 (E_RNA) where: Base-Base interactions energy: -2076.851 where: short stacking energy: -880.343 Base-Backbone interact. energy: 4.272 local terms energy: -882.776268 where: bonds (distance) C4'-P energy: -162.649 bonds (distance) P-C4' energy: -149.871 flat angles C4'-P-C4' energy: -197.974 flat angles P-C4'-P energy: -127.707 tors. eta vs tors. theta energy: -244.575 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2808.370723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.370723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.622397 (E_RNA) where: Base-Base interactions energy: -1946.777 where: short stacking energy: -829.553 Base-Backbone interact. energy: -1.979 local terms energy: -859.866058 where: bonds (distance) C4'-P energy: -162.190 bonds (distance) P-C4' energy: -156.572 flat angles C4'-P-C4' energy: -179.500 flat angles P-C4'-P energy: -131.450 tors. eta vs tors. theta energy: -230.155 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2556.216244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.216244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.583905 (E_RNA) where: Base-Base interactions energy: -1749.445 where: short stacking energy: -785.630 Base-Backbone interact. energy: -1.584 local terms energy: -805.555216 where: bonds (distance) C4'-P energy: -159.695 bonds (distance) P-C4' energy: -147.382 flat angles C4'-P-C4' energy: -178.144 flat angles P-C4'-P energy: -119.662 tors. eta vs tors. theta energy: -200.672 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2535.960941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.960941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.491109 (E_RNA) where: Base-Base interactions energy: -1740.437 where: short stacking energy: -787.603 Base-Backbone interact. energy: 3.384 local terms energy: -799.437943 where: bonds (distance) C4'-P energy: -146.588 bonds (distance) P-C4' energy: -143.078 flat angles C4'-P-C4' energy: -181.220 flat angles P-C4'-P energy: -107.922 tors. eta vs tors. theta energy: -220.630 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2282.635829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.635829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.142794 (E_RNA) where: Base-Base interactions energy: -1553.268 where: short stacking energy: -679.801 Base-Backbone interact. energy: -1.475 local terms energy: -728.400198 where: bonds (distance) C4'-P energy: -128.785 bonds (distance) P-C4' energy: -136.692 flat angles C4'-P-C4' energy: -176.428 flat angles P-C4'-P energy: -104.379 tors. eta vs tors. theta energy: -182.116 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2155.416679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.416679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.450462 (E_RNA) where: Base-Base interactions energy: -1435.859 where: short stacking energy: -652.079 Base-Backbone interact. energy: 5.133 local terms energy: -725.723790 where: bonds (distance) C4'-P energy: -139.763 bonds (distance) P-C4' energy: -148.797 flat angles C4'-P-C4' energy: -161.794 flat angles P-C4'-P energy: -106.526 tors. eta vs tors. theta energy: -168.844 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1974.402493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.402493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.661433 (E_RNA) where: Base-Base interactions energy: -1329.908 where: short stacking energy: -596.037 Base-Backbone interact. energy: 1.591 local terms energy: -647.344854 where: bonds (distance) C4'-P energy: -128.090 bonds (distance) P-C4' energy: -134.924 flat angles C4'-P-C4' energy: -140.253 flat angles P-C4'-P energy: -102.372 tors. eta vs tors. theta energy: -141.705 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1773.692231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.692231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.145177 (E_RNA) where: Base-Base interactions energy: -1213.621 where: short stacking energy: -539.690 Base-Backbone interact. energy: 5.089 local terms energy: -565.612948 where: bonds (distance) C4'-P energy: -116.826 bonds (distance) P-C4' energy: -139.200 flat angles C4'-P-C4' energy: -116.290 flat angles P-C4'-P energy: -87.191 tors. eta vs tors. theta energy: -106.106 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1589.715733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.715733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.380399 (E_RNA) where: Base-Base interactions energy: -1008.744 where: short stacking energy: -490.082 Base-Backbone interact. energy: -4.105 local terms energy: -577.531131 where: bonds (distance) C4'-P energy: -140.307 bonds (distance) P-C4' energy: -131.429 flat angles C4'-P-C4' energy: -139.655 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -96.862 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1256.867967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.867967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.523632 (E_RNA) where: Base-Base interactions energy: -746.783 where: short stacking energy: -343.811 Base-Backbone interact. energy: -2.216 local terms energy: -508.523945 where: bonds (distance) C4'-P energy: -143.619 bonds (distance) P-C4' energy: -129.472 flat angles C4'-P-C4' energy: -120.229 flat angles P-C4'-P energy: -74.936 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2945.393411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.393411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.911444 (E_RNA) where: Base-Base interactions energy: -2071.658 where: short stacking energy: -889.218 Base-Backbone interact. energy: -0.783 local terms energy: -873.470111 where: bonds (distance) C4'-P energy: -168.479 bonds (distance) P-C4' energy: -164.648 flat angles C4'-P-C4' energy: -184.563 flat angles P-C4'-P energy: -117.092 tors. eta vs tors. theta energy: -238.688 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2786.406050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.406050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.339913 (E_RNA) where: Base-Base interactions energy: -1949.128 where: short stacking energy: -848.325 Base-Backbone interact. energy: 2.385 local terms energy: -840.596958 where: bonds (distance) C4'-P energy: -140.663 bonds (distance) P-C4' energy: -143.517 flat angles C4'-P-C4' energy: -204.336 flat angles P-C4'-P energy: -121.977 tors. eta vs tors. theta energy: -230.104 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2639.762993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.762993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.011344 (E_RNA) where: Base-Base interactions energy: -1792.248 where: short stacking energy: -802.810 Base-Backbone interact. energy: -4.428 local terms energy: -843.335200 where: bonds (distance) C4'-P energy: -160.131 bonds (distance) P-C4' energy: -174.587 flat angles C4'-P-C4' energy: -164.976 flat angles P-C4'-P energy: -118.569 tors. eta vs tors. theta energy: -225.073 Dist. restrs. and SS energy: 0.248 (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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2544.577169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.577169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.216708 (E_RNA) where: Base-Base interactions energy: -1747.832 where: short stacking energy: -802.336 Base-Backbone interact. energy: -1.948 local terms energy: -795.437524 where: bonds (distance) C4'-P energy: -135.161 bonds (distance) P-C4' energy: -145.065 flat angles C4'-P-C4' energy: -176.505 flat angles P-C4'-P energy: -123.647 tors. eta vs tors. theta energy: -215.060 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2317.523621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.273887 (E_RNA) where: Base-Base interactions energy: -1566.572 where: short stacking energy: -687.003 Base-Backbone interact. energy: -0.899 local terms energy: -750.803025 where: bonds (distance) C4'-P energy: -142.322 bonds (distance) P-C4' energy: -159.983 flat angles C4'-P-C4' energy: -156.223 flat angles P-C4'-P energy: -111.562 tors. eta vs tors. theta energy: -180.714 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2218.006952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.006952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.893466 (E_RNA) where: Base-Base interactions energy: -1487.589 where: short stacking energy: -674.666 Base-Backbone interact. energy: -3.989 local terms energy: -727.314711 where: bonds (distance) C4'-P energy: -145.454 bonds (distance) P-C4' energy: -152.029 flat angles C4'-P-C4' energy: -154.831 flat angles P-C4'-P energy: -94.186 tors. eta vs tors. theta energy: -180.815 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1984.742680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.742680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.635125 (E_RNA) where: Base-Base interactions energy: -1313.412 where: short stacking energy: -607.079 Base-Backbone interact. energy: -1.441 local terms energy: -671.782386 where: bonds (distance) C4'-P energy: -155.987 bonds (distance) P-C4' energy: -139.049 flat angles C4'-P-C4' energy: -138.206 flat angles P-C4'-P energy: -90.581 tors. eta vs tors. theta energy: -147.961 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1810.932153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.932153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.327741 (E_RNA) where: Base-Base interactions energy: -1197.412 where: short stacking energy: -539.060 Base-Backbone interact. energy: -0.585 local terms energy: -613.331112 where: bonds (distance) C4'-P energy: -119.348 bonds (distance) P-C4' energy: -153.697 flat angles C4'-P-C4' energy: -148.098 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -116.546 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1622.100777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.100777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.093716 (E_RNA) where: Base-Base interactions energy: -1057.192 where: short stacking energy: -493.947 Base-Backbone interact. energy: -0.575 local terms energy: -565.326210 where: bonds (distance) C4'-P energy: -137.872 bonds (distance) P-C4' energy: -132.429 flat angles C4'-P-C4' energy: -132.589 flat angles P-C4'-P energy: -66.362 tors. eta vs tors. theta energy: -96.075 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1290.200615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.200615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.035341 (E_RNA) where: Base-Base interactions energy: -772.327 where: short stacking energy: -377.688 Base-Backbone interact. energy: 1.226 local terms energy: -519.933828 where: bonds (distance) C4'-P energy: -108.203 bonds (distance) P-C4' energy: -158.480 flat angles C4'-P-C4' energy: -120.178 flat angles P-C4'-P energy: -93.621 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.835 (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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2949.361122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.735792 (E_RNA) where: Base-Base interactions energy: -2069.711 where: short stacking energy: -873.587 Base-Backbone interact. energy: -3.602 local terms energy: -876.421934 where: bonds (distance) C4'-P energy: -163.601 bonds (distance) P-C4' energy: -168.167 flat angles C4'-P-C4' energy: -182.644 flat angles P-C4'-P energy: -119.269 tors. eta vs tors. theta energy: -242.742 Dist. restrs. and SS energy: 0.375 (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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2771.891196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.891196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.599165 (E_RNA) where: Base-Base interactions energy: -1904.606 where: short stacking energy: -833.577 Base-Backbone interact. energy: -1.405 local terms energy: -866.587472 where: bonds (distance) C4'-P energy: -155.812 bonds (distance) P-C4' energy: -168.665 flat angles C4'-P-C4' energy: -174.670 flat angles P-C4'-P energy: -138.818 tors. eta vs tors. theta energy: -228.623 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2610.210985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.210985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.346820 (E_RNA) where: Base-Base interactions energy: -1799.175 where: short stacking energy: -812.525 Base-Backbone interact. energy: 0.864 local terms energy: -812.036229 where: bonds (distance) C4'-P energy: -136.095 bonds (distance) P-C4' energy: -140.999 flat angles C4'-P-C4' energy: -180.110 flat angles P-C4'-P energy: -135.141 tors. eta vs tors. theta energy: -219.691 Dist. restrs. and SS energy: 0.136 (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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2581.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.965746 (E_RNA) where: Base-Base interactions energy: -1777.687 where: short stacking energy: -800.494 Base-Backbone interact. energy: 1.593 local terms energy: -806.871743 where: bonds (distance) C4'-P energy: -162.828 bonds (distance) P-C4' energy: -139.414 flat angles C4'-P-C4' energy: -176.580 flat angles P-C4'-P energy: -111.778 tors. eta vs tors. theta energy: -216.272 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2291.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.635342 (E_RNA) where: Base-Base interactions energy: -1536.135 where: short stacking energy: -672.847 Base-Backbone interact. energy: 0.305 local terms energy: -756.804982 where: bonds (distance) C4'-P energy: -150.108 bonds (distance) P-C4' energy: -161.030 flat angles C4'-P-C4' energy: -161.193 flat angles P-C4'-P energy: -116.370 tors. eta vs tors. theta energy: -168.103 Dist. restrs. and SS energy: 0.927 (S_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: 120 Temperature: 1.150000 Total energy: -2110.888122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.888122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.526253 (E_RNA) where: Base-Base interactions energy: -1384.040 where: short stacking energy: -611.177 Base-Backbone interact. energy: -0.275 local terms energy: -727.210880 where: bonds (distance) C4'-P energy: -152.956 bonds (distance) P-C4' energy: -161.846 flat angles C4'-P-C4' energy: -161.851 flat angles P-C4'-P energy: -84.580 tors. eta vs tors. theta energy: -165.977 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2035.348102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.348102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.782051 (E_RNA) where: Base-Base interactions energy: -1377.364 where: short stacking energy: -613.820 Base-Backbone interact. energy: 8.110 local terms energy: -666.527737 where: bonds (distance) C4'-P energy: -133.494 bonds (distance) P-C4' energy: -157.716 flat angles C4'-P-C4' energy: -146.834 flat angles P-C4'-P energy: -93.725 tors. eta vs tors. theta energy: -134.759 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1790.878295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.878295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.024449 (E_RNA) where: Base-Base interactions energy: -1176.628 where: short stacking energy: -532.590 Base-Backbone interact. energy: -2.155 local terms energy: -615.240920 where: bonds (distance) C4'-P energy: -144.055 bonds (distance) P-C4' energy: -130.486 flat angles C4'-P-C4' energy: -165.955 flat angles P-C4'-P energy: -69.231 tors. eta vs tors. theta energy: -105.514 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1633.087107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.087107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.824168 (E_RNA) where: Base-Base interactions energy: -1041.231 where: short stacking energy: -465.979 Base-Backbone interact. energy: -4.552 local terms energy: -588.041811 where: bonds (distance) C4'-P energy: -114.638 bonds (distance) P-C4' energy: -155.140 flat angles C4'-P-C4' energy: -124.954 flat angles P-C4'-P energy: -87.839 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1250.292201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.292201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.879209 (E_RNA) where: Base-Base interactions energy: -750.847 where: short stacking energy: -367.121 Base-Backbone interact. energy: -2.441 local terms energy: -497.590689 where: bonds (distance) C4'-P energy: -129.627 bonds (distance) P-C4' energy: -127.479 flat angles C4'-P-C4' energy: -135.407 flat angles P-C4'-P energy: -69.199 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.587 (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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2980.308551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.308551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.790462 (E_RNA) where: Base-Base interactions energy: -2062.981 where: short stacking energy: -874.026 Base-Backbone interact. energy: -3.366 local terms energy: -914.443278 where: bonds (distance) C4'-P energy: -163.194 bonds (distance) P-C4' energy: -191.209 flat angles C4'-P-C4' energy: -195.016 flat angles P-C4'-P energy: -123.743 tors. eta vs tors. theta energy: -241.281 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2770.223432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.223432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.555730 (E_RNA) where: Base-Base interactions energy: -1904.075 where: short stacking energy: -792.862 Base-Backbone interact. energy: -5.901 local terms energy: -860.579568 where: bonds (distance) C4'-P energy: -149.301 bonds (distance) P-C4' energy: -173.369 flat angles C4'-P-C4' energy: -190.328 flat angles P-C4'-P energy: -124.109 tors. eta vs tors. theta energy: -223.474 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2638.071166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.071166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.471762 (E_RNA) where: Base-Base interactions energy: -1803.093 where: short stacking energy: -829.351 Base-Backbone interact. energy: 0.349 local terms energy: -835.727330 where: bonds (distance) C4'-P energy: -151.357 bonds (distance) P-C4' energy: -160.811 flat angles C4'-P-C4' energy: -170.845 flat angles P-C4'-P energy: -116.504 tors. eta vs tors. theta energy: -236.210 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2611.115114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.115114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.915511 (E_RNA) where: Base-Base interactions energy: -1806.374 where: short stacking energy: -809.036 Base-Backbone interact. energy: -1.013 local terms energy: -804.527887 where: bonds (distance) C4'-P energy: -153.106 bonds (distance) P-C4' energy: -150.018 flat angles C4'-P-C4' energy: -172.825 flat angles P-C4'-P energy: -109.470 tors. eta vs tors. theta energy: -219.108 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2328.949609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.949609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.677132 (E_RNA) where: Base-Base interactions energy: -1586.121 where: short stacking energy: -668.107 Base-Backbone interact. energy: -4.038 local terms energy: -739.517563 where: bonds (distance) C4'-P energy: -142.287 bonds (distance) P-C4' energy: -154.986 flat angles C4'-P-C4' energy: -156.016 flat angles P-C4'-P energy: -112.918 tors. eta vs tors. theta energy: -173.312 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2076.108211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.108211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.567981 (E_RNA) where: Base-Base interactions energy: -1401.299 where: short stacking energy: -619.515 Base-Backbone interact. energy: -2.494 local terms energy: -672.775067 where: bonds (distance) C4'-P energy: -129.923 bonds (distance) P-C4' energy: -144.590 flat angles C4'-P-C4' energy: -159.612 flat angles P-C4'-P energy: -97.132 tors. eta vs tors. theta energy: -141.518 Dist. restrs. and SS energy: 0.460 (S_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: 121 Temperature: 1.200000 Total energy: -2007.552796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.552796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.790629 (E_RNA) where: Base-Base interactions energy: -1347.406 where: short stacking energy: -623.088 Base-Backbone interact. energy: 7.098 local terms energy: -668.482576 where: bonds (distance) C4'-P energy: -125.637 bonds (distance) P-C4' energy: -153.247 flat angles C4'-P-C4' energy: -144.821 flat angles P-C4'-P energy: -96.414 tors. eta vs tors. theta energy: -148.363 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1781.795911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.473752 (E_RNA) where: Base-Base interactions energy: -1196.150 where: short stacking energy: -525.299 Base-Backbone interact. energy: 1.162 local terms energy: -587.485821 where: bonds (distance) C4'-P energy: -132.138 bonds (distance) P-C4' energy: -138.569 flat angles C4'-P-C4' energy: -132.192 flat angles P-C4'-P energy: -74.610 tors. eta vs tors. theta energy: -109.977 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1585.345180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.345180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.178214 (E_RNA) where: Base-Base interactions energy: -1049.367 where: short stacking energy: -490.308 Base-Backbone interact. energy: 0.221 local terms energy: -537.032541 where: bonds (distance) C4'-P energy: -116.248 bonds (distance) P-C4' energy: -129.389 flat angles C4'-P-C4' energy: -133.820 flat angles P-C4'-P energy: -76.435 tors. eta vs tors. theta energy: -81.141 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1205.041582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.041582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.155772 (E_RNA) where: Base-Base interactions energy: -699.723 where: short stacking energy: -320.965 Base-Backbone interact. energy: -4.790 local terms energy: -501.643034 where: bonds (distance) C4'-P energy: -119.739 bonds (distance) P-C4' energy: -144.179 flat angles C4'-P-C4' energy: -142.209 flat angles P-C4'-P energy: -69.169 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 1.114 (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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2936.210294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.210294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.500956 (E_RNA) where: Base-Base interactions energy: -2053.959 where: short stacking energy: -889.824 Base-Backbone interact. energy: -0.844 local terms energy: -881.697878 where: bonds (distance) C4'-P energy: -146.866 bonds (distance) P-C4' energy: -182.863 flat angles C4'-P-C4' energy: -180.785 flat angles P-C4'-P energy: -130.461 tors. eta vs tors. theta energy: -240.722 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2774.267943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.267943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.567259 (E_RNA) where: Base-Base interactions energy: -1913.084 where: short stacking energy: -818.122 Base-Backbone interact. energy: -4.339 local terms energy: -857.144397 where: bonds (distance) C4'-P energy: -170.725 bonds (distance) P-C4' energy: -150.010 flat angles C4'-P-C4' energy: -181.102 flat angles P-C4'-P energy: -130.739 tors. eta vs tors. theta energy: -224.568 Dist. restrs. and SS energy: 0.299 (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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2729.565604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.565604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.029792 (E_RNA) where: Base-Base interactions energy: -1870.331 where: short stacking energy: -874.956 Base-Backbone interact. energy: -3.248 local terms energy: -856.451191 where: bonds (distance) C4'-P energy: -156.913 bonds (distance) P-C4' energy: -152.563 flat angles C4'-P-C4' energy: -178.710 flat angles P-C4'-P energy: -129.457 tors. eta vs tors. theta energy: -238.808 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2587.743394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.743394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.955721 (E_RNA) where: Base-Base interactions energy: -1757.363 where: short stacking energy: -793.532 Base-Backbone interact. energy: -2.393 local terms energy: -828.199531 where: bonds (distance) C4'-P energy: -162.811 bonds (distance) P-C4' energy: -167.148 flat angles C4'-P-C4' energy: -167.014 flat angles P-C4'-P energy: -105.921 tors. eta vs tors. theta energy: -225.306 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2364.158800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.158800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.500594 (E_RNA) where: Base-Base interactions energy: -1602.055 where: short stacking energy: -706.827 Base-Backbone interact. energy: -2.678 local terms energy: -759.767763 where: bonds (distance) C4'-P energy: -135.970 bonds (distance) P-C4' energy: -153.332 flat angles C4'-P-C4' energy: -158.012 flat angles P-C4'-P energy: -122.101 tors. eta vs tors. theta energy: -190.352 Dist. restrs. and SS energy: 0.342 (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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2142.801099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.801099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.128838 (E_RNA) where: Base-Base interactions energy: -1459.724 where: short stacking energy: -623.990 Base-Backbone interact. energy: -0.094 local terms energy: -683.311402 where: bonds (distance) C4'-P energy: -136.024 bonds (distance) P-C4' energy: -144.288 flat angles C4'-P-C4' energy: -165.071 flat angles P-C4'-P energy: -87.296 tors. eta vs tors. theta energy: -150.632 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2141.096120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.096120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.657267 (E_RNA) where: Base-Base interactions energy: -1453.724 where: short stacking energy: -641.420 Base-Backbone interact. energy: -1.420 local terms energy: -686.512630 where: bonds (distance) C4'-P energy: -126.735 bonds (distance) P-C4' energy: -147.817 flat angles C4'-P-C4' energy: -150.979 flat angles P-C4'-P energy: -118.078 tors. eta vs tors. theta energy: -142.903 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1778.737641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.737641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.878736 (E_RNA) where: Base-Base interactions energy: -1174.801 where: short stacking energy: -519.591 Base-Backbone interact. energy: 8.341 local terms energy: -613.419258 where: bonds (distance) C4'-P energy: -138.662 bonds (distance) P-C4' energy: -128.250 flat angles C4'-P-C4' energy: -151.685 flat angles P-C4'-P energy: -89.690 tors. eta vs tors. theta energy: -105.133 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1584.168700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.168700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.937055 (E_RNA) where: Base-Base interactions energy: -995.457 where: short stacking energy: -461.721 Base-Backbone interact. energy: 1.660 local terms energy: -591.140650 where: bonds (distance) C4'-P energy: -124.478 bonds (distance) P-C4' energy: -144.587 flat angles C4'-P-C4' energy: -137.842 flat angles P-C4'-P energy: -82.685 tors. eta vs tors. theta energy: -101.548 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1236.825199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.825199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.609961 (E_RNA) where: Base-Base interactions energy: -759.243 where: short stacking energy: -352.611 Base-Backbone interact. energy: 0.011 local terms energy: -478.378368 where: bonds (distance) C4'-P energy: -109.134 bonds (distance) P-C4' energy: -132.235 flat angles C4'-P-C4' energy: -134.892 flat angles P-C4'-P energy: -59.905 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.785 (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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2941.186470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.186470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.594928 (E_RNA) where: Base-Base interactions energy: -2056.365 where: short stacking energy: -860.010 Base-Backbone interact. energy: -3.322 local terms energy: -881.908192 where: bonds (distance) C4'-P energy: -148.277 bonds (distance) P-C4' energy: -164.906 flat angles C4'-P-C4' energy: -196.163 flat angles P-C4'-P energy: -140.280 tors. eta vs tors. theta energy: -232.281 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2786.241361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.241361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.749160 (E_RNA) where: Base-Base interactions energy: -1939.345 where: short stacking energy: -829.088 Base-Backbone interact. energy: -0.220 local terms energy: -847.184729 where: bonds (distance) C4'-P energy: -153.157 bonds (distance) P-C4' energy: -162.343 flat angles C4'-P-C4' energy: -179.689 flat angles P-C4'-P energy: -123.955 tors. eta vs tors. theta energy: -228.041 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2633.099425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.099425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.779446 (E_RNA) where: Base-Base interactions energy: -1788.368 where: short stacking energy: -834.581 Base-Backbone interact. energy: -2.797 local terms energy: -842.614642 where: bonds (distance) C4'-P energy: -160.254 bonds (distance) P-C4' energy: -145.800 flat angles C4'-P-C4' energy: -189.958 flat angles P-C4'-P energy: -113.394 tors. eta vs tors. theta energy: -233.209 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2475.315271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.315271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.444024 (E_RNA) where: Base-Base interactions energy: -1667.648 where: short stacking energy: -757.921 Base-Backbone interact. energy: -4.674 local terms energy: -804.122585 where: bonds (distance) C4'-P energy: -127.932 bonds (distance) P-C4' energy: -149.090 flat angles C4'-P-C4' energy: -180.565 flat angles P-C4'-P energy: -127.614 tors. eta vs tors. theta energy: -218.923 Dist. restrs. and SS energy: 1.129 (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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2345.999041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.999041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.780069 (E_RNA) where: Base-Base interactions energy: -1596.299 where: short stacking energy: -694.104 Base-Backbone interact. energy: -0.966 local terms energy: -749.514463 where: bonds (distance) C4'-P energy: -118.003 bonds (distance) P-C4' energy: -154.749 flat angles C4'-P-C4' energy: -174.206 flat angles P-C4'-P energy: -117.613 tors. eta vs tors. theta energy: -184.944 Dist. restrs. and SS energy: 0.781 (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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2144.305305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.305305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.670463 (E_RNA) where: Base-Base interactions energy: -1420.737 where: short stacking energy: -651.413 Base-Backbone interact. energy: -2.422 local terms energy: -722.511166 where: bonds (distance) C4'-P energy: -138.787 bonds (distance) P-C4' energy: -164.825 flat angles C4'-P-C4' energy: -165.838 flat angles P-C4'-P energy: -85.044 tors. eta vs tors. theta energy: -168.016 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2177.801100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.801100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.268026 (E_RNA) where: Base-Base interactions energy: -1509.614 where: short stacking energy: -654.823 Base-Backbone interact. energy: -3.048 local terms energy: -665.605320 where: bonds (distance) C4'-P energy: -134.918 bonds (distance) P-C4' energy: -126.575 flat angles C4'-P-C4' energy: -149.606 flat angles P-C4'-P energy: -83.892 tors. eta vs tors. theta energy: -170.614 Dist. restrs. and SS energy: 0.467 (S_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: 123 Temperature: 1.250000 Total energy: -1760.238543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.238543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.654996 (E_RNA) where: Base-Base interactions energy: -1134.806 where: short stacking energy: -553.638 Base-Backbone interact. energy: -3.239 local terms energy: -622.610187 where: bonds (distance) C4'-P energy: -133.850 bonds (distance) P-C4' energy: -146.093 flat angles C4'-P-C4' energy: -142.917 flat angles P-C4'-P energy: -89.116 tors. eta vs tors. theta energy: -110.634 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1499.790080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.790080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.406662 (E_RNA) where: Base-Base interactions energy: -958.241 where: short stacking energy: -448.269 Base-Backbone interact. energy: -2.335 local terms energy: -539.830782 where: bonds (distance) C4'-P energy: -128.309 bonds (distance) P-C4' energy: -128.487 flat angles C4'-P-C4' energy: -118.651 flat angles P-C4'-P energy: -89.829 tors. eta vs tors. theta energy: -74.554 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1332.924914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.924914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.168542 (E_RNA) where: Base-Base interactions energy: -816.668 where: short stacking energy: -400.777 Base-Backbone interact. energy: -2.032 local terms energy: -516.468477 where: bonds (distance) C4'-P energy: -128.325 bonds (distance) P-C4' energy: -116.553 flat angles C4'-P-C4' energy: -141.517 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2953.640073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.640073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.123905 (E_RNA) where: Base-Base interactions energy: -2052.324 where: short stacking energy: -891.184 Base-Backbone interact. energy: 0.274 local terms energy: -902.074751 where: bonds (distance) C4'-P energy: -157.347 bonds (distance) P-C4' energy: -184.467 flat angles C4'-P-C4' energy: -186.778 flat angles P-C4'-P energy: -133.838 tors. eta vs tors. theta energy: -239.645 Dist. restrs. and SS energy: 0.484 (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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2790.039033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.039033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.393003 (E_RNA) where: Base-Base interactions energy: -1933.393 where: short stacking energy: -840.008 Base-Backbone interact. energy: -2.405 local terms energy: -854.595516 where: bonds (distance) C4'-P energy: -171.922 bonds (distance) P-C4' energy: -168.870 flat angles C4'-P-C4' energy: -169.896 flat angles P-C4'-P energy: -109.181 tors. eta vs tors. theta energy: -234.726 Dist. restrs. and SS energy: 0.354 (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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2624.964847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.964847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.625526 (E_RNA) where: Base-Base interactions energy: -1792.649 where: short stacking energy: -805.128 Base-Backbone interact. energy: -4.439 local terms energy: -828.537805 where: bonds (distance) C4'-P energy: -136.859 bonds (distance) P-C4' energy: -172.161 flat angles C4'-P-C4' energy: -180.886 flat angles P-C4'-P energy: -119.769 tors. eta vs tors. theta energy: -218.863 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2494.186212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.186212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.734390 (E_RNA) where: Base-Base interactions energy: -1709.749 where: short stacking energy: -759.038 Base-Backbone interact. energy: -3.013 local terms energy: -781.972095 where: bonds (distance) C4'-P energy: -136.736 bonds (distance) P-C4' energy: -157.022 flat angles C4'-P-C4' energy: -172.176 flat angles P-C4'-P energy: -111.287 tors. eta vs tors. theta energy: -204.751 Dist. restrs. and SS energy: 0.548 (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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2338.395208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.395208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.985572 (E_RNA) where: Base-Base interactions energy: -1587.954 where: short stacking energy: -735.554 Base-Backbone interact. energy: -0.859 local terms energy: -750.172081 where: bonds (distance) C4'-P energy: -132.205 bonds (distance) P-C4' energy: -163.563 flat angles C4'-P-C4' energy: -160.342 flat angles P-C4'-P energy: -90.406 tors. eta vs tors. theta energy: -203.656 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2151.193030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.193030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.927130 (E_RNA) where: Base-Base interactions energy: -1445.410 where: short stacking energy: -639.234 Base-Backbone interact. energy: -3.799 local terms energy: -702.718375 where: bonds (distance) C4'-P energy: -131.991 bonds (distance) P-C4' energy: -141.440 flat angles C4'-P-C4' energy: -172.582 flat angles P-C4'-P energy: -80.987 tors. eta vs tors. theta energy: -175.718 Dist. restrs. and SS energy: 0.734 (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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2225.463097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.463097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.447243 (E_RNA) where: Base-Base interactions energy: -1551.990 where: short stacking energy: -679.780 Base-Backbone interact. energy: 5.239 local terms energy: -679.695780 where: bonds (distance) C4'-P energy: -132.720 bonds (distance) P-C4' energy: -120.537 flat angles C4'-P-C4' energy: -153.744 flat angles P-C4'-P energy: -109.240 tors. eta vs tors. theta energy: -163.455 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1739.386456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.386456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.331888 (E_RNA) where: Base-Base interactions energy: -1127.244 where: short stacking energy: -526.054 Base-Backbone interact. energy: 2.761 local terms energy: -615.848756 where: bonds (distance) C4'-P energy: -131.641 bonds (distance) P-C4' energy: -145.248 flat angles C4'-P-C4' energy: -135.198 flat angles P-C4'-P energy: -87.934 tors. eta vs tors. theta energy: -115.827 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1352.948696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.948696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.065759 (E_RNA) where: Base-Base interactions energy: -805.520 where: short stacking energy: -398.291 Base-Backbone interact. energy: 0.786 local terms energy: -549.331655 where: bonds (distance) C4'-P energy: -136.952 bonds (distance) P-C4' energy: -145.447 flat angles C4'-P-C4' energy: -157.585 flat angles P-C4'-P energy: -60.291 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1367.249731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.249731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.403024 (E_RNA) where: Base-Base interactions energy: -843.072 where: short stacking energy: -417.430 Base-Backbone interact. energy: 0.631 local terms energy: -525.962253 where: bonds (distance) C4'-P energy: -129.905 bonds (distance) P-C4' energy: -149.386 flat angles C4'-P-C4' energy: -115.084 flat angles P-C4'-P energy: -84.533 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2957.160718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.160718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.371766 (E_RNA) where: Base-Base interactions energy: -2070.971 where: short stacking energy: -887.084 Base-Backbone interact. energy: -1.234 local terms energy: -885.166760 where: bonds (distance) C4'-P energy: -164.485 bonds (distance) P-C4' energy: -165.240 flat angles C4'-P-C4' energy: -185.943 flat angles P-C4'-P energy: -130.300 tors. eta vs tors. theta energy: -239.198 Dist. restrs. and SS energy: 0.211 (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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2765.282575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.282575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.898921 (E_RNA) where: Base-Base interactions energy: -1924.589 where: short stacking energy: -824.999 Base-Backbone interact. energy: -5.686 local terms energy: -835.624022 where: bonds (distance) C4'-P energy: -148.487 bonds (distance) P-C4' energy: -156.754 flat angles C4'-P-C4' energy: -185.501 flat angles P-C4'-P energy: -123.558 tors. eta vs tors. theta energy: -221.323 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2635.613191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.613191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.784476 (E_RNA) where: Base-Base interactions energy: -1785.905 where: short stacking energy: -806.492 Base-Backbone interact. energy: -1.320 local terms energy: -848.559198 where: bonds (distance) C4'-P energy: -152.042 bonds (distance) P-C4' energy: -165.564 flat angles C4'-P-C4' energy: -190.971 flat angles P-C4'-P energy: -123.126 tors. eta vs tors. theta energy: -216.857 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2475.136109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.136109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.938444 (E_RNA) where: Base-Base interactions energy: -1678.035 where: short stacking energy: -750.497 Base-Backbone interact. energy: -2.136 local terms energy: -795.767127 where: bonds (distance) C4'-P energy: -150.240 bonds (distance) P-C4' energy: -146.532 flat angles C4'-P-C4' energy: -181.889 flat angles P-C4'-P energy: -110.931 tors. eta vs tors. theta energy: -206.176 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2325.170811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.170811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.388210 (E_RNA) where: Base-Base interactions energy: -1576.353 where: short stacking energy: -694.374 Base-Backbone interact. energy: -1.818 local terms energy: -748.217344 where: bonds (distance) C4'-P energy: -132.506 bonds (distance) P-C4' energy: -149.523 flat angles C4'-P-C4' energy: -173.873 flat angles P-C4'-P energy: -115.035 tors. eta vs tors. theta energy: -177.281 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2159.668772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.668772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.207993 (E_RNA) where: Base-Base interactions energy: -1459.278 where: short stacking energy: -656.239 Base-Backbone interact. energy: -0.515 local terms energy: -700.415083 where: bonds (distance) C4'-P energy: -133.476 bonds (distance) P-C4' energy: -143.998 flat angles C4'-P-C4' energy: -163.879 flat angles P-C4'-P energy: -93.567 tors. eta vs tors. theta energy: -165.495 Dist. restrs. and SS energy: 0.539 (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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2159.830433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.830433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.326184 (E_RNA) where: Base-Base interactions energy: -1448.851 where: short stacking energy: -623.821 Base-Backbone interact. energy: 0.889 local terms energy: -712.364520 where: bonds (distance) C4'-P energy: -145.601 bonds (distance) P-C4' energy: -141.852 flat angles C4'-P-C4' energy: -161.402 flat angles P-C4'-P energy: -99.472 tors. eta vs tors. theta energy: -164.038 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1904.831349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.831349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.483875 (E_RNA) where: Base-Base interactions energy: -1257.280 where: short stacking energy: -591.491 Base-Backbone interact. energy: -2.941 local terms energy: -645.262795 where: bonds (distance) C4'-P energy: -113.888 bonds (distance) P-C4' energy: -142.955 flat angles C4'-P-C4' energy: -148.177 flat angles P-C4'-P energy: -99.621 tors. eta vs tors. theta energy: -140.622 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1331.446281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.446281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.707373 (E_RNA) where: Base-Base interactions energy: -856.301 where: short stacking energy: -414.088 Base-Backbone interact. energy: 3.452 local terms energy: -479.857628 where: bonds (distance) C4'-P energy: -116.755 bonds (distance) P-C4' energy: -122.757 flat angles C4'-P-C4' energy: -119.193 flat angles P-C4'-P energy: -72.298 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1404.195772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.195772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.344500 (E_RNA) where: Base-Base interactions energy: -879.549 where: short stacking energy: -433.346 Base-Backbone interact. energy: -1.312 local terms energy: -524.482855 where: bonds (distance) C4'-P energy: -122.535 bonds (distance) P-C4' energy: -145.036 flat angles C4'-P-C4' energy: -121.395 flat angles P-C4'-P energy: -69.209 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: 1.149 (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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2953.153164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.153164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.500107 (E_RNA) where: Base-Base interactions energy: -2078.534 where: short stacking energy: -893.593 Base-Backbone interact. energy: -2.114 local terms energy: -872.852877 where: bonds (distance) C4'-P energy: -159.278 bonds (distance) P-C4' energy: -146.020 flat angles C4'-P-C4' energy: -191.691 flat angles P-C4'-P energy: -141.161 tors. eta vs tors. theta energy: -234.703 Dist. restrs. and SS energy: 0.347 (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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2791.419413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.419413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.053615 (E_RNA) where: Base-Base interactions energy: -1953.068 where: short stacking energy: -831.960 Base-Backbone interact. energy: -4.679 local terms energy: -834.305844 where: bonds (distance) C4'-P energy: -146.764 bonds (distance) P-C4' energy: -157.087 flat angles C4'-P-C4' energy: -179.303 flat angles P-C4'-P energy: -123.754 tors. eta vs tors. theta energy: -227.398 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2646.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.824334 (E_RNA) where: Base-Base interactions energy: -1801.375 where: short stacking energy: -846.074 Base-Backbone interact. energy: 4.301 local terms energy: -849.750162 where: bonds (distance) C4'-P energy: -145.261 bonds (distance) P-C4' energy: -171.875 flat angles C4'-P-C4' energy: -177.576 flat angles P-C4'-P energy: -125.225 tors. eta vs tors. theta energy: -229.812 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2462.582549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.582549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.344369 (E_RNA) where: Base-Base interactions energy: -1678.003 where: short stacking energy: -779.507 Base-Backbone interact. energy: -1.778 local terms energy: -783.563605 where: bonds (distance) C4'-P energy: -147.263 bonds (distance) P-C4' energy: -165.456 flat angles C4'-P-C4' energy: -171.282 flat angles P-C4'-P energy: -89.447 tors. eta vs tors. theta energy: -210.115 Dist. restrs. and SS energy: 0.762 (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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2278.657557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.657557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.244885 (E_RNA) where: Base-Base interactions energy: -1543.555 where: short stacking energy: -700.156 Base-Backbone interact. energy: -1.872 local terms energy: -733.817711 where: bonds (distance) C4'-P energy: -135.039 bonds (distance) P-C4' energy: -150.148 flat angles C4'-P-C4' energy: -155.454 flat angles P-C4'-P energy: -112.885 tors. eta vs tors. theta energy: -180.293 Dist. restrs. and SS energy: 0.587 (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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2166.144349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.144349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.917086 (E_RNA) where: Base-Base interactions energy: -1439.384 where: short stacking energy: -668.867 Base-Backbone interact. energy: -2.580 local terms energy: -724.954038 where: bonds (distance) C4'-P energy: -148.056 bonds (distance) P-C4' energy: -139.936 flat angles C4'-P-C4' energy: -164.683 flat angles P-C4'-P energy: -101.037 tors. eta vs tors. theta energy: -171.244 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2253.503893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.503893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.331159 (E_RNA) where: Base-Base interactions energy: -1537.954 where: short stacking energy: -690.942 Base-Backbone interact. energy: 1.672 local terms energy: -718.048840 where: bonds (distance) C4'-P energy: -121.989 bonds (distance) P-C4' energy: -128.214 flat angles C4'-P-C4' energy: -164.323 flat angles P-C4'-P energy: -111.697 tors. eta vs tors. theta energy: -191.826 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1934.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.498949 (E_RNA) where: Base-Base interactions energy: -1266.357 where: short stacking energy: -575.574 Base-Backbone interact. energy: -0.432 local terms energy: -668.709333 where: bonds (distance) C4'-P energy: -141.386 bonds (distance) P-C4' energy: -130.987 flat angles C4'-P-C4' energy: -159.545 flat angles P-C4'-P energy: -94.995 tors. eta vs tors. theta energy: -141.796 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1401.387929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.387929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.999511 (E_RNA) where: Base-Base interactions energy: -902.868 where: short stacking energy: -430.003 Base-Backbone interact. energy: -0.677 local terms energy: -498.453987 where: bonds (distance) C4'-P energy: -114.906 bonds (distance) P-C4' energy: -133.196 flat angles C4'-P-C4' energy: -124.542 flat angles P-C4'-P energy: -69.820 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1249.307295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.307295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.596699 (E_RNA) where: Base-Base interactions energy: -780.985 where: short stacking energy: -371.084 Base-Backbone interact. energy: 1.607 local terms energy: -470.218936 where: bonds (distance) C4'-P energy: -127.451 bonds (distance) P-C4' energy: -126.004 flat angles C4'-P-C4' energy: -133.861 flat angles P-C4'-P energy: -59.696 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.289 (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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2989.497786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.497786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.193812 (E_RNA) where: Base-Base interactions energy: -2076.620 where: short stacking energy: -895.234 Base-Backbone interact. energy: -2.950 local terms energy: -910.623313 where: bonds (distance) C4'-P energy: -157.756 bonds (distance) P-C4' energy: -190.378 flat angles C4'-P-C4' energy: -193.441 flat angles P-C4'-P energy: -120.948 tors. eta vs tors. theta energy: -248.100 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2802.688951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.688951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.804566 (E_RNA) where: Base-Base interactions energy: -1962.853 where: short stacking energy: -846.399 Base-Backbone interact. energy: -2.827 local terms energy: -837.124685 where: bonds (distance) C4'-P energy: -152.662 bonds (distance) P-C4' energy: -162.968 flat angles C4'-P-C4' energy: -174.274 flat angles P-C4'-P energy: -131.132 tors. eta vs tors. theta energy: -216.089 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2632.576013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.576013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.970455 (E_RNA) where: Base-Base interactions energy: -1778.275 where: short stacking energy: -795.001 Base-Backbone interact. energy: -3.968 local terms energy: -850.727268 where: bonds (distance) C4'-P energy: -160.082 bonds (distance) P-C4' energy: -159.789 flat angles C4'-P-C4' energy: -180.443 flat angles P-C4'-P energy: -136.595 tors. eta vs tors. theta energy: -213.818 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2460.970955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.970955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.371290 (E_RNA) where: Base-Base interactions energy: -1673.411 where: short stacking energy: -746.021 Base-Backbone interact. energy: 0.914 local terms energy: -788.874396 where: bonds (distance) C4'-P energy: -158.716 bonds (distance) P-C4' energy: -156.554 flat angles C4'-P-C4' energy: -170.498 flat angles P-C4'-P energy: -99.651 tors. eta vs tors. theta energy: -203.454 Dist. restrs. and SS energy: 0.400 (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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2330.137003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.137003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.936396 (E_RNA) where: Base-Base interactions energy: -1578.863 where: short stacking energy: -686.932 Base-Backbone interact. energy: 2.755 local terms energy: -754.828241 where: bonds (distance) C4'-P energy: -155.481 bonds (distance) P-C4' energy: -142.829 flat angles C4'-P-C4' energy: -162.268 flat angles P-C4'-P energy: -109.730 tors. eta vs tors. theta energy: -184.520 Dist. restrs. and SS energy: 0.799 (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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2344.051257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.051257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.701610 (E_RNA) where: Base-Base interactions energy: -1604.068 where: short stacking energy: -721.016 Base-Backbone interact. energy: -2.095 local terms energy: -738.538049 where: bonds (distance) C4'-P energy: -138.441 bonds (distance) P-C4' energy: -145.834 flat angles C4'-P-C4' energy: -167.996 flat angles P-C4'-P energy: -107.517 tors. eta vs tors. theta energy: -178.749 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2068.379809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.379809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.925361 (E_RNA) where: Base-Base interactions energy: -1386.682 where: short stacking energy: -639.883 Base-Backbone interact. energy: 2.471 local terms energy: -684.714289 where: bonds (distance) C4'-P energy: -120.225 bonds (distance) P-C4' energy: -140.266 flat angles C4'-P-C4' energy: -158.429 flat angles P-C4'-P energy: -108.549 tors. eta vs tors. theta energy: -157.245 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1873.163750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.163750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.713949 (E_RNA) where: Base-Base interactions energy: -1258.853 where: short stacking energy: -580.858 Base-Backbone interact. energy: -0.471 local terms energy: -614.389717 where: bonds (distance) C4'-P energy: -116.008 bonds (distance) P-C4' energy: -131.220 flat angles C4'-P-C4' energy: -154.255 flat angles P-C4'-P energy: -85.245 tors. eta vs tors. theta energy: -127.661 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1470.256674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.256674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.136067 (E_RNA) where: Base-Base interactions energy: -908.697 where: short stacking energy: -389.107 Base-Backbone interact. energy: 1.229 local terms energy: -563.668310 where: bonds (distance) C4'-P energy: -146.641 bonds (distance) P-C4' energy: -150.057 flat angles C4'-P-C4' energy: -129.772 flat angles P-C4'-P energy: -82.252 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1245.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.215132 (E_RNA) where: Base-Base interactions energy: -771.248 where: short stacking energy: -400.001 Base-Backbone interact. energy: 0.153 local terms energy: -476.120769 where: bonds (distance) C4'-P energy: -107.392 bonds (distance) P-C4' energy: -136.463 flat angles C4'-P-C4' energy: -143.788 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2983.420196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.420196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.078866 (E_RNA) where: Base-Base interactions energy: -2084.665 where: short stacking energy: -888.166 Base-Backbone interact. energy: -1.746 local terms energy: -897.667464 where: bonds (distance) C4'-P energy: -163.078 bonds (distance) P-C4' energy: -162.461 flat angles C4'-P-C4' energy: -194.409 flat angles P-C4'-P energy: -135.293 tors. eta vs tors. theta energy: -242.427 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2827.504356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.504356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.783475 (E_RNA) where: Base-Base interactions energy: -1948.599 where: short stacking energy: -823.056 Base-Backbone interact. energy: -3.422 local terms energy: -875.762384 where: bonds (distance) C4'-P energy: -157.062 bonds (distance) P-C4' energy: -168.279 flat angles C4'-P-C4' energy: -194.029 flat angles P-C4'-P energy: -125.622 tors. eta vs tors. theta energy: -230.771 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2679.849276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.849276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.583709 (E_RNA) where: Base-Base interactions energy: -1867.723 where: short stacking energy: -837.542 Base-Backbone interact. energy: -1.285 local terms energy: -811.575240 where: bonds (distance) C4'-P energy: -138.829 bonds (distance) P-C4' energy: -157.305 flat angles C4'-P-C4' energy: -179.327 flat angles P-C4'-P energy: -119.073 tors. eta vs tors. theta energy: -217.041 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2500.543619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.543619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.997492 (E_RNA) where: Base-Base interactions energy: -1694.338 where: short stacking energy: -760.540 Base-Backbone interact. energy: -3.328 local terms energy: -803.331399 where: bonds (distance) C4'-P energy: -147.273 bonds (distance) P-C4' energy: -156.276 flat angles C4'-P-C4' energy: -184.268 flat angles P-C4'-P energy: -111.543 tors. eta vs tors. theta energy: -203.972 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2406.139456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.604236 (E_RNA) where: Base-Base interactions energy: -1660.594 where: short stacking energy: -712.199 Base-Backbone interact. energy: -1.209 local terms energy: -744.801317 where: bonds (distance) C4'-P energy: -137.185 bonds (distance) P-C4' energy: -152.364 flat angles C4'-P-C4' energy: -168.168 flat angles P-C4'-P energy: -118.486 tors. eta vs tors. theta energy: -168.598 Dist. restrs. and SS energy: 0.465 (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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2343.840121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.840121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.534393 (E_RNA) where: Base-Base interactions energy: -1621.571 where: short stacking energy: -681.599 Base-Backbone interact. energy: 0.808 local terms energy: -723.771313 where: bonds (distance) C4'-P energy: -147.305 bonds (distance) P-C4' energy: -151.039 flat angles C4'-P-C4' energy: -153.703 flat angles P-C4'-P energy: -93.895 tors. eta vs tors. theta energy: -177.830 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1936.546092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.546092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.606381 (E_RNA) where: Base-Base interactions energy: -1262.622 where: short stacking energy: -593.203 Base-Backbone interact. energy: 3.226 local terms energy: -678.210771 where: bonds (distance) C4'-P energy: -136.475 bonds (distance) P-C4' energy: -141.764 flat angles C4'-P-C4' energy: -168.897 flat angles P-C4'-P energy: -90.904 tors. eta vs tors. theta energy: -140.172 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1977.255171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.255171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.633862 (E_RNA) where: Base-Base interactions energy: -1341.352 where: short stacking energy: -588.430 Base-Backbone interact. energy: -2.075 local terms energy: -635.207212 where: bonds (distance) C4'-P energy: -135.678 bonds (distance) P-C4' energy: -135.443 flat angles C4'-P-C4' energy: -146.929 flat angles P-C4'-P energy: -89.000 tors. eta vs tors. theta energy: -128.158 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1631.468237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.993324 (E_RNA) where: Base-Base interactions energy: -1066.524 where: short stacking energy: -493.671 Base-Backbone interact. energy: 4.773 local terms energy: -570.242665 where: bonds (distance) C4'-P energy: -139.087 bonds (distance) P-C4' energy: -118.805 flat angles C4'-P-C4' energy: -144.556 flat angles P-C4'-P energy: -81.294 tors. eta vs tors. theta energy: -86.501 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1215.896112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.896112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.068995 (E_RNA) where: Base-Base interactions energy: -728.076 where: short stacking energy: -357.821 Base-Backbone interact. energy: 0.383 local terms energy: -490.375776 where: bonds (distance) C4'-P energy: -136.501 bonds (distance) P-C4' energy: -123.992 flat angles C4'-P-C4' energy: -112.371 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2968.175967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.175967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.597400 (E_RNA) where: Base-Base interactions energy: -2068.047 where: short stacking energy: -885.338 Base-Backbone interact. energy: 0.611 local terms energy: -901.161098 where: bonds (distance) C4'-P energy: -165.210 bonds (distance) P-C4' energy: -171.808 flat angles C4'-P-C4' energy: -188.203 flat angles P-C4'-P energy: -133.121 tors. eta vs tors. theta energy: -242.819 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2813.431885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.431885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.822663 (E_RNA) where: Base-Base interactions energy: -1965.760 where: short stacking energy: -838.499 Base-Backbone interact. energy: 0.637 local terms energy: -848.699614 where: bonds (distance) C4'-P energy: -157.082 bonds (distance) P-C4' energy: -147.048 flat angles C4'-P-C4' energy: -180.786 flat angles P-C4'-P energy: -130.435 tors. eta vs tors. theta energy: -233.349 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2737.755620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.755620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.074190 (E_RNA) where: Base-Base interactions energy: -1891.004 where: short stacking energy: -834.089 Base-Backbone interact. energy: -5.083 local terms energy: -841.986977 where: bonds (distance) C4'-P energy: -144.485 bonds (distance) P-C4' energy: -151.172 flat angles C4'-P-C4' energy: -184.415 flat angles P-C4'-P energy: -124.633 tors. eta vs tors. theta energy: -237.282 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2465.816497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.816497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.431372 (E_RNA) where: Base-Base interactions energy: -1689.270 where: short stacking energy: -743.240 Base-Backbone interact. energy: -2.007 local terms energy: -775.155073 where: bonds (distance) C4'-P energy: -140.128 bonds (distance) P-C4' energy: -147.863 flat angles C4'-P-C4' energy: -180.466 flat angles P-C4'-P energy: -111.815 tors. eta vs tors. theta energy: -194.884 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2382.204313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.204313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.680565 (E_RNA) where: Base-Base interactions energy: -1609.303 where: short stacking energy: -711.109 Base-Backbone interact. energy: -0.871 local terms energy: -772.506170 where: bonds (distance) C4'-P energy: -135.876 bonds (distance) P-C4' energy: -154.935 flat angles C4'-P-C4' energy: -180.994 flat angles P-C4'-P energy: -112.003 tors. eta vs tors. theta energy: -188.698 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2343.523153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.523153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.022254 (E_RNA) where: Base-Base interactions energy: -1623.286 where: short stacking energy: -712.031 Base-Backbone interact. energy: 0.961 local terms energy: -721.697731 where: bonds (distance) C4'-P energy: -138.128 bonds (distance) P-C4' energy: -142.341 flat angles C4'-P-C4' energy: -156.013 flat angles P-C4'-P energy: -103.398 tors. eta vs tors. theta energy: -181.818 Dist. restrs. and SS energy: 0.499 (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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1977.061041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.061041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.655588 (E_RNA) where: Base-Base interactions energy: -1306.370 where: short stacking energy: -592.505 Base-Backbone interact. energy: -0.678 local terms energy: -670.608038 where: bonds (distance) C4'-P energy: -153.033 bonds (distance) P-C4' energy: -123.893 flat angles C4'-P-C4' energy: -157.485 flat angles P-C4'-P energy: -96.933 tors. eta vs tors. theta energy: -139.265 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1956.701436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.701436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.563237 (E_RNA) where: Base-Base interactions energy: -1317.800 where: short stacking energy: -583.012 Base-Backbone interact. energy: -2.063 local terms energy: -637.700298 where: bonds (distance) C4'-P energy: -100.306 bonds (distance) P-C4' energy: -151.679 flat angles C4'-P-C4' energy: -140.437 flat angles P-C4'-P energy: -109.154 tors. eta vs tors. theta energy: -136.123 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1595.923068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.923068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.566469 (E_RNA) where: Base-Base interactions energy: -1006.975 where: short stacking energy: -485.984 Base-Backbone interact. energy: 2.182 local terms energy: -591.773639 where: bonds (distance) C4'-P energy: -134.911 bonds (distance) P-C4' energy: -132.625 flat angles C4'-P-C4' energy: -153.721 flat angles P-C4'-P energy: -80.562 tors. eta vs tors. theta energy: -89.955 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1239.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.209855 (E_RNA) where: Base-Base interactions energy: -749.924 where: short stacking energy: -398.533 Base-Backbone interact. energy: -1.301 local terms energy: -491.985016 where: bonds (distance) C4'-P energy: -121.946 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -131.676 flat angles P-C4'-P energy: -77.504 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2947.445160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.445160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.993903 (E_RNA) where: Base-Base interactions energy: -2067.240 where: short stacking energy: -891.886 Base-Backbone interact. energy: -6.066 local terms energy: -874.688174 where: bonds (distance) C4'-P energy: -151.041 bonds (distance) P-C4' energy: -162.893 flat angles C4'-P-C4' energy: -190.378 flat angles P-C4'-P energy: -128.264 tors. eta vs tors. theta energy: -242.111 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2816.027867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.027867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.580521 (E_RNA) where: Base-Base interactions energy: -1955.694 where: short stacking energy: -852.016 Base-Backbone interact. energy: -4.139 local terms energy: -856.747275 where: bonds (distance) C4'-P energy: -157.704 bonds (distance) P-C4' energy: -145.216 flat angles C4'-P-C4' energy: -188.516 flat angles P-C4'-P energy: -134.716 tors. eta vs tors. theta energy: -230.596 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2745.985134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.985134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.495651 (E_RNA) where: Base-Base interactions energy: -1896.096 where: short stacking energy: -849.733 Base-Backbone interact. energy: -2.686 local terms energy: -847.713284 where: bonds (distance) C4'-P energy: -153.618 bonds (distance) P-C4' energy: -144.295 flat angles C4'-P-C4' energy: -182.070 flat angles P-C4'-P energy: -129.335 tors. eta vs tors. theta energy: -238.395 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2508.111819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.111819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.564784 (E_RNA) where: Base-Base interactions energy: -1705.819 where: short stacking energy: -744.549 Base-Backbone interact. energy: 0.748 local terms energy: -803.493413 where: bonds (distance) C4'-P energy: -139.144 bonds (distance) P-C4' energy: -157.363 flat angles C4'-P-C4' energy: -178.283 flat angles P-C4'-P energy: -123.051 tors. eta vs tors. theta energy: -205.653 Dist. restrs. and SS energy: 0.453 (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: 130 Temperature: 1.100000 Total energy: -2402.331081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.331081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.996389 (E_RNA) where: Base-Base interactions energy: -1648.071 where: short stacking energy: -713.459 Base-Backbone interact. energy: -4.598 local terms energy: -750.327161 where: bonds (distance) C4'-P energy: -150.136 bonds (distance) P-C4' energy: -140.480 flat angles C4'-P-C4' energy: -162.082 flat angles P-C4'-P energy: -107.491 tors. eta vs tors. theta energy: -190.138 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2304.619357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.619357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.535721 (E_RNA) where: Base-Base interactions energy: -1538.759 where: short stacking energy: -673.851 Base-Backbone interact. energy: 0.457 local terms energy: -767.233338 where: bonds (distance) C4'-P energy: -141.749 bonds (distance) P-C4' energy: -150.642 flat angles C4'-P-C4' energy: -173.520 flat angles P-C4'-P energy: -119.702 tors. eta vs tors. theta energy: -181.621 Dist. restrs. and SS energy: 0.916 (S_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: 130 Temperature: 1.200000 Total energy: -2037.191323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.191323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.281739 (E_RNA) where: Base-Base interactions energy: -1379.939 where: short stacking energy: -602.679 Base-Backbone interact. energy: 0.488 local terms energy: -658.830881 where: bonds (distance) C4'-P energy: -140.093 bonds (distance) P-C4' energy: -138.905 flat angles C4'-P-C4' energy: -144.941 flat angles P-C4'-P energy: -83.382 tors. eta vs tors. theta energy: -151.510 Dist. restrs. and SS energy: 1.090 (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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1912.855973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.855973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.193441 (E_RNA) where: Base-Base interactions energy: -1258.610 where: short stacking energy: -580.265 Base-Backbone interact. energy: -2.202 local terms energy: -652.382261 where: bonds (distance) C4'-P energy: -141.482 bonds (distance) P-C4' energy: -135.250 flat angles C4'-P-C4' energy: -153.150 flat angles P-C4'-P energy: -79.119 tors. eta vs tors. theta energy: -143.382 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1555.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.980413 (E_RNA) where: Base-Base interactions energy: -1023.140 where: short stacking energy: -467.046 Base-Backbone interact. energy: -0.271 local terms energy: -532.568726 where: bonds (distance) C4'-P energy: -118.221 bonds (distance) P-C4' energy: -131.680 flat angles C4'-P-C4' energy: -117.851 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1296.835492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.835492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.894883 (E_RNA) where: Base-Base interactions energy: -790.346 where: short stacking energy: -389.584 Base-Backbone interact. energy: 2.478 local terms energy: -510.027505 where: bonds (distance) C4'-P energy: -131.717 bonds (distance) P-C4' energy: -132.035 flat angles C4'-P-C4' energy: -126.222 flat angles P-C4'-P energy: -78.868 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2948.583537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.583537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.737734 (E_RNA) where: Base-Base interactions energy: -2066.779 where: short stacking energy: -895.588 Base-Backbone interact. energy: -0.486 local terms energy: -881.472650 where: bonds (distance) C4'-P energy: -159.977 bonds (distance) P-C4' energy: -158.728 flat angles C4'-P-C4' energy: -188.192 flat angles P-C4'-P energy: -135.366 tors. eta vs tors. theta energy: -239.210 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2794.119551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.119551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.637836 (E_RNA) where: Base-Base interactions energy: -1945.113 where: short stacking energy: -831.870 Base-Backbone interact. energy: -3.336 local terms energy: -846.188918 where: bonds (distance) C4'-P energy: -150.887 bonds (distance) P-C4' energy: -161.814 flat angles C4'-P-C4' energy: -176.586 flat angles P-C4'-P energy: -112.644 tors. eta vs tors. theta energy: -244.258 Dist. restrs. and SS energy: 0.518 (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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2759.092818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.092818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.717432 (E_RNA) where: Base-Base interactions energy: -1866.448 where: short stacking energy: -815.039 Base-Backbone interact. energy: -2.695 local terms energy: -890.574558 where: bonds (distance) C4'-P energy: -165.055 bonds (distance) P-C4' energy: -164.087 flat angles C4'-P-C4' energy: -191.459 flat angles P-C4'-P energy: -141.577 tors. eta vs tors. theta energy: -228.396 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2576.895784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.895784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.325493 (E_RNA) where: Base-Base interactions energy: -1765.354 where: short stacking energy: -796.524 Base-Backbone interact. energy: -0.965 local terms energy: -811.006318 where: bonds (distance) C4'-P energy: -159.933 bonds (distance) P-C4' energy: -134.374 flat angles C4'-P-C4' energy: -172.700 flat angles P-C4'-P energy: -119.416 tors. eta vs tors. theta energy: -224.582 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2442.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.742005 (E_RNA) where: Base-Base interactions energy: -1680.559 where: short stacking energy: -738.615 Base-Backbone interact. energy: -1.040 local terms energy: -761.143602 where: bonds (distance) C4'-P energy: -150.291 bonds (distance) P-C4' energy: -143.025 flat angles C4'-P-C4' energy: -166.193 flat angles P-C4'-P energy: -105.727 tors. eta vs tors. theta energy: -195.908 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2237.074951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.074951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.548627 (E_RNA) where: Base-Base interactions energy: -1498.748 where: short stacking energy: -661.916 Base-Backbone interact. energy: -2.666 local terms energy: -737.133905 where: bonds (distance) C4'-P energy: -138.383 bonds (distance) P-C4' energy: -154.061 flat angles C4'-P-C4' energy: -159.389 flat angles P-C4'-P energy: -99.030 tors. eta vs tors. theta energy: -186.270 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2083.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.544464 (E_RNA) where: Base-Base interactions energy: -1397.537 where: short stacking energy: -629.689 Base-Backbone interact. energy: 0.654 local terms energy: -687.661715 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -151.013 flat angles C4'-P-C4' energy: -146.217 flat angles P-C4'-P energy: -109.395 tors. eta vs tors. theta energy: -153.997 Dist. restrs. and SS energy: 1.068 (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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1810.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.883305 (E_RNA) where: Base-Base interactions energy: -1213.966 where: short stacking energy: -518.617 Base-Backbone interact. energy: -1.414 local terms energy: -595.503376 where: bonds (distance) C4'-P energy: -119.636 bonds (distance) P-C4' energy: -140.271 flat angles C4'-P-C4' energy: -135.509 flat angles P-C4'-P energy: -93.670 tors. eta vs tors. theta energy: -106.417 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1629.330076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.330076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.662331 (E_RNA) where: Base-Base interactions energy: -1068.348 where: short stacking energy: -498.592 Base-Backbone interact. energy: 3.078 local terms energy: -564.392775 where: bonds (distance) C4'-P energy: -115.568 bonds (distance) P-C4' energy: -132.309 flat angles C4'-P-C4' energy: -142.951 flat angles P-C4'-P energy: -88.279 tors. eta vs tors. theta energy: -85.287 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1248.478280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.478280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.156180 (E_RNA) where: Base-Base interactions energy: -775.034 where: short stacking energy: -363.790 Base-Backbone interact. energy: -1.660 local terms energy: -472.462435 where: bonds (distance) C4'-P energy: -107.107 bonds (distance) P-C4' energy: -156.319 flat angles C4'-P-C4' energy: -102.220 flat angles P-C4'-P energy: -62.249 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2955.166160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.166160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.727227 (E_RNA) where: Base-Base interactions energy: -2069.133 where: short stacking energy: -900.177 Base-Backbone interact. energy: -2.943 local terms energy: -883.650582 where: bonds (distance) C4'-P energy: -162.232 bonds (distance) P-C4' energy: -164.563 flat angles C4'-P-C4' energy: -183.763 flat angles P-C4'-P energy: -126.432 tors. eta vs tors. theta energy: -246.660 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2827.685430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.685430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.168881 (E_RNA) where: Base-Base interactions energy: -1953.524 where: short stacking energy: -811.214 Base-Backbone interact. energy: -5.470 local terms energy: -869.174414 where: bonds (distance) C4'-P energy: -163.438 bonds (distance) P-C4' energy: -161.916 flat angles C4'-P-C4' energy: -189.241 flat angles P-C4'-P energy: -116.116 tors. eta vs tors. theta energy: -238.463 Dist. restrs. and SS energy: 0.483 (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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2755.633776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.633776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.026172 (E_RNA) where: Base-Base interactions energy: -1937.877 where: short stacking energy: -844.085 Base-Backbone interact. energy: -2.241 local terms energy: -815.907921 where: bonds (distance) C4'-P energy: -138.821 bonds (distance) P-C4' energy: -142.595 flat angles C4'-P-C4' energy: -169.060 flat angles P-C4'-P energy: -123.679 tors. eta vs tors. theta energy: -241.752 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2568.519140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.519140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.701407 (E_RNA) where: Base-Base interactions energy: -1772.019 where: short stacking energy: -790.851 Base-Backbone interact. energy: -1.715 local terms energy: -794.967831 where: bonds (distance) C4'-P energy: -145.109 bonds (distance) P-C4' energy: -157.981 flat angles C4'-P-C4' energy: -170.482 flat angles P-C4'-P energy: -111.672 tors. eta vs tors. theta energy: -209.723 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2519.639821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.639821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.284536 (E_RNA) where: Base-Base interactions energy: -1757.188 where: short stacking energy: -780.258 Base-Backbone interact. energy: -3.409 local terms energy: -759.687959 where: bonds (distance) C4'-P energy: -123.441 bonds (distance) P-C4' energy: -159.968 flat angles C4'-P-C4' energy: -158.734 flat angles P-C4'-P energy: -111.367 tors. eta vs tors. theta energy: -206.178 Dist. restrs. and SS energy: 0.645 (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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2242.231340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.231340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.796042 (E_RNA) where: Base-Base interactions energy: -1514.807 where: short stacking energy: -672.470 Base-Backbone interact. energy: -1.015 local terms energy: -726.974173 where: bonds (distance) C4'-P energy: -156.337 bonds (distance) P-C4' energy: -137.640 flat angles C4'-P-C4' energy: -150.767 flat angles P-C4'-P energy: -100.519 tors. eta vs tors. theta energy: -181.711 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2051.000423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.000423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.372693 (E_RNA) where: Base-Base interactions energy: -1361.785 where: short stacking energy: -614.923 Base-Backbone interact. energy: -1.695 local terms energy: -687.892958 where: bonds (distance) C4'-P energy: -153.062 bonds (distance) P-C4' energy: -141.099 flat angles C4'-P-C4' energy: -154.618 flat angles P-C4'-P energy: -82.142 tors. eta vs tors. theta energy: -156.972 Dist. restrs. and SS energy: 0.372 (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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1915.462079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.462079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.070825 (E_RNA) where: Base-Base interactions energy: -1262.132 where: short stacking energy: -547.523 Base-Backbone interact. energy: -0.746 local terms energy: -653.192372 where: bonds (distance) C4'-P energy: -129.300 bonds (distance) P-C4' energy: -138.542 flat angles C4'-P-C4' energy: -155.521 flat angles P-C4'-P energy: -98.831 tors. eta vs tors. theta energy: -130.998 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1589.050283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.050283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.632303 (E_RNA) where: Base-Base interactions energy: -1028.513 where: short stacking energy: -482.838 Base-Backbone interact. energy: 0.560 local terms energy: -561.679445 where: bonds (distance) C4'-P energy: -126.195 bonds (distance) P-C4' energy: -109.501 flat angles C4'-P-C4' energy: -153.315 flat angles P-C4'-P energy: -98.268 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1295.304380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.304380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.028147 (E_RNA) where: Base-Base interactions energy: -781.345 where: short stacking energy: -377.930 Base-Backbone interact. energy: -1.991 local terms energy: -512.691778 where: bonds (distance) C4'-P energy: -115.089 bonds (distance) P-C4' energy: -142.451 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -79.905 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2960.340112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.340112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.918045 (E_RNA) where: Base-Base interactions energy: -2076.494 where: short stacking energy: -892.560 Base-Backbone interact. energy: -1.192 local terms energy: -883.231778 where: bonds (distance) C4'-P energy: -146.184 bonds (distance) P-C4' energy: -169.799 flat angles C4'-P-C4' energy: -187.932 flat angles P-C4'-P energy: -136.607 tors. eta vs tors. theta energy: -242.710 Dist. restrs. and SS energy: 0.578 (S_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: 133 Temperature: 0.950000 Total energy: -2797.306972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.306972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.325034 (E_RNA) where: Base-Base interactions energy: -1927.543 where: short stacking energy: -837.199 Base-Backbone interact. energy: 2.769 local terms energy: -873.551531 where: bonds (distance) C4'-P energy: -169.873 bonds (distance) P-C4' energy: -165.481 flat angles C4'-P-C4' energy: -180.431 flat angles P-C4'-P energy: -128.737 tors. eta vs tors. theta energy: -229.029 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2721.201228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.201228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.714154 (E_RNA) where: Base-Base interactions energy: -1884.925 where: short stacking energy: -841.051 Base-Backbone interact. energy: 2.364 local terms energy: -839.153504 where: bonds (distance) C4'-P energy: -160.197 bonds (distance) P-C4' energy: -154.569 flat angles C4'-P-C4' energy: -176.242 flat angles P-C4'-P energy: -113.869 tors. eta vs tors. theta energy: -234.277 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2558.719910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.719910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.305783 (E_RNA) where: Base-Base interactions energy: -1765.966 where: short stacking energy: -797.008 Base-Backbone interact. energy: 0.623 local terms energy: -793.962181 where: bonds (distance) C4'-P energy: -152.860 bonds (distance) P-C4' energy: -142.046 flat angles C4'-P-C4' energy: -171.702 flat angles P-C4'-P energy: -122.665 tors. eta vs tors. theta energy: -204.690 Dist. restrs. and SS energy: 0.586 (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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2456.381499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.381499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.165179 (E_RNA) where: Base-Base interactions energy: -1683.927 where: short stacking energy: -721.555 Base-Backbone interact. energy: -0.097 local terms energy: -773.141174 where: bonds (distance) C4'-P energy: -151.497 bonds (distance) P-C4' energy: -162.272 flat angles C4'-P-C4' energy: -157.937 flat angles P-C4'-P energy: -111.750 tors. eta vs tors. theta energy: -189.685 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2297.150997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.150997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.808869 (E_RNA) where: Base-Base interactions energy: -1546.737 where: short stacking energy: -721.471 Base-Backbone interact. energy: -2.212 local terms energy: -748.859493 where: bonds (distance) C4'-P energy: -134.194 bonds (distance) P-C4' energy: -129.842 flat angles C4'-P-C4' energy: -173.150 flat angles P-C4'-P energy: -117.511 tors. eta vs tors. theta energy: -194.162 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2024.235397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.235397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.848499 (E_RNA) where: Base-Base interactions energy: -1359.406 where: short stacking energy: -590.517 Base-Backbone interact. energy: -2.203 local terms energy: -663.239519 where: bonds (distance) C4'-P energy: -145.777 bonds (distance) P-C4' energy: -147.373 flat angles C4'-P-C4' energy: -146.779 flat angles P-C4'-P energy: -76.536 tors. eta vs tors. theta energy: -146.774 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1867.898360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.898360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.052151 (E_RNA) where: Base-Base interactions energy: -1233.087 where: short stacking energy: -542.819 Base-Backbone interact. energy: 3.382 local terms energy: -639.347674 where: bonds (distance) C4'-P energy: -114.824 bonds (distance) P-C4' energy: -135.476 flat angles C4'-P-C4' energy: -166.167 flat angles P-C4'-P energy: -96.818 tors. eta vs tors. theta energy: -126.063 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1676.762646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.762646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.327930 (E_RNA) where: Base-Base interactions energy: -1099.537 where: short stacking energy: -476.768 Base-Backbone interact. energy: 5.781 local terms energy: -583.571318 where: bonds (distance) C4'-P energy: -135.196 bonds (distance) P-C4' energy: -137.605 flat angles C4'-P-C4' energy: -125.968 flat angles P-C4'-P energy: -87.410 tors. eta vs tors. theta energy: -97.393 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1314.098745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.098745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.754065 (E_RNA) where: Base-Base interactions energy: -801.983 where: short stacking energy: -360.308 Base-Backbone interact. energy: 3.800 local terms energy: -516.571870 where: bonds (distance) C4'-P energy: -123.232 bonds (distance) P-C4' energy: -140.544 flat angles C4'-P-C4' energy: -116.530 flat angles P-C4'-P energy: -86.166 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2946.494852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.494852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.723489 (E_RNA) where: Base-Base interactions energy: -2065.084 where: short stacking energy: -899.509 Base-Backbone interact. energy: -1.345 local terms energy: -880.293968 where: bonds (distance) C4'-P energy: -157.590 bonds (distance) P-C4' energy: -164.234 flat angles C4'-P-C4' energy: -187.132 flat angles P-C4'-P energy: -128.005 tors. eta vs tors. theta energy: -243.333 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2833.773237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.773237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.863148 (E_RNA) where: Base-Base interactions energy: -1956.018 where: short stacking energy: -830.109 Base-Backbone interact. energy: -4.564 local terms energy: -874.281301 where: bonds (distance) C4'-P energy: -167.742 bonds (distance) P-C4' energy: -140.472 flat angles C4'-P-C4' energy: -194.516 flat angles P-C4'-P energy: -135.265 tors. eta vs tors. theta energy: -236.286 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2726.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.742632 (E_RNA) where: Base-Base interactions energy: -1877.205 where: short stacking energy: -816.999 Base-Backbone interact. energy: -1.579 local terms energy: -847.958762 where: bonds (distance) C4'-P energy: -155.800 bonds (distance) P-C4' energy: -158.322 flat angles C4'-P-C4' energy: -185.495 flat angles P-C4'-P energy: -119.635 tors. eta vs tors. theta energy: -228.708 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2487.701581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.701581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.035279 (E_RNA) where: Base-Base interactions energy: -1700.985 where: short stacking energy: -740.642 Base-Backbone interact. energy: -0.925 local terms energy: -786.124820 where: bonds (distance) C4'-P energy: -126.704 bonds (distance) P-C4' energy: -146.717 flat angles C4'-P-C4' energy: -181.719 flat angles P-C4'-P energy: -128.482 tors. eta vs tors. theta energy: -202.503 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2435.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.869043 (E_RNA) where: Base-Base interactions energy: -1668.465 where: short stacking energy: -728.816 Base-Backbone interact. energy: -3.100 local terms energy: -764.303809 where: bonds (distance) C4'-P energy: -152.160 bonds (distance) P-C4' energy: -154.201 flat angles C4'-P-C4' energy: -161.345 flat angles P-C4'-P energy: -106.698 tors. eta vs tors. theta energy: -189.899 Dist. restrs. and SS energy: 0.182 (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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2259.402306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.402306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.701854 (E_RNA) where: Base-Base interactions energy: -1540.293 where: short stacking energy: -676.555 Base-Backbone interact. energy: 1.451 local terms energy: -720.858905 where: bonds (distance) C4'-P energy: -128.215 bonds (distance) P-C4' energy: -142.115 flat angles C4'-P-C4' energy: -160.143 flat angles P-C4'-P energy: -114.568 tors. eta vs tors. theta energy: -175.818 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2029.675766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.675766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.958357 (E_RNA) where: Base-Base interactions energy: -1340.449 where: short stacking energy: -612.040 Base-Backbone interact. energy: -2.509 local terms energy: -686.999903 where: bonds (distance) C4'-P energy: -134.017 bonds (distance) P-C4' energy: -142.777 flat angles C4'-P-C4' energy: -158.864 flat angles P-C4'-P energy: -105.943 tors. eta vs tors. theta energy: -145.399 Dist. restrs. and SS energy: 0.283 (S_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: 134 Temperature: 1.250000 Total energy: -1868.802956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.802956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.385338 (E_RNA) where: Base-Base interactions energy: -1195.773 where: short stacking energy: -540.130 Base-Backbone interact. energy: 1.053 local terms energy: -674.664635 where: bonds (distance) C4'-P energy: -143.674 bonds (distance) P-C4' energy: -149.585 flat angles C4'-P-C4' energy: -153.388 flat angles P-C4'-P energy: -107.154 tors. eta vs tors. theta energy: -120.863 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1612.725665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.725665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.470342 (E_RNA) where: Base-Base interactions energy: -1046.655 where: short stacking energy: -454.712 Base-Backbone interact. energy: 1.320 local terms energy: -568.136121 where: bonds (distance) C4'-P energy: -133.730 bonds (distance) P-C4' energy: -110.141 flat angles C4'-P-C4' energy: -143.130 flat angles P-C4'-P energy: -91.162 tors. eta vs tors. theta energy: -89.973 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1335.013980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.013980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.483619 (E_RNA) where: Base-Base interactions energy: -817.979 where: short stacking energy: -365.064 Base-Backbone interact. energy: 4.062 local terms energy: -521.566844 where: bonds (distance) C4'-P energy: -126.904 bonds (distance) P-C4' energy: -153.827 flat angles C4'-P-C4' energy: -123.288 flat angles P-C4'-P energy: -81.858 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2969.802812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.802812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.117514 (E_RNA) where: Base-Base interactions energy: -2091.172 where: short stacking energy: -888.497 Base-Backbone interact. energy: -3.695 local terms energy: -875.250507 where: bonds (distance) C4'-P energy: -154.154 bonds (distance) P-C4' energy: -170.016 flat angles C4'-P-C4' energy: -182.343 flat angles P-C4'-P energy: -134.592 tors. eta vs tors. theta energy: -234.145 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2819.673442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.673442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.133039 (E_RNA) where: Base-Base interactions energy: -1937.505 where: short stacking energy: -843.648 Base-Backbone interact. energy: 0.101 local terms energy: -882.728720 where: bonds (distance) C4'-P energy: -162.478 bonds (distance) P-C4' energy: -175.700 flat angles C4'-P-C4' energy: -187.705 flat angles P-C4'-P energy: -126.689 tors. eta vs tors. theta energy: -230.156 Dist. restrs. and SS energy: 0.460 (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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2734.775197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.775197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.212691 (E_RNA) where: Base-Base interactions energy: -1895.471 where: short stacking energy: -847.051 Base-Backbone interact. energy: -1.670 local terms energy: -838.072402 where: bonds (distance) C4'-P energy: -145.913 bonds (distance) P-C4' energy: -155.585 flat angles C4'-P-C4' energy: -188.735 flat angles P-C4'-P energy: -120.504 tors. eta vs tors. theta energy: -227.335 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2544.807302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.807302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.339037 (E_RNA) where: Base-Base interactions energy: -1732.456 where: short stacking energy: -743.578 Base-Backbone interact. energy: -4.267 local terms energy: -808.615819 where: bonds (distance) C4'-P energy: -149.827 bonds (distance) P-C4' energy: -155.040 flat angles C4'-P-C4' energy: -174.813 flat angles P-C4'-P energy: -111.793 tors. eta vs tors. theta energy: -217.142 Dist. restrs. and SS energy: 0.532 (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: 135 Temperature: 1.100000 Total energy: -2500.732209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.732209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.775531 (E_RNA) where: Base-Base interactions energy: -1729.886 where: short stacking energy: -753.610 Base-Backbone interact. energy: -4.462 local terms energy: -767.427931 where: bonds (distance) C4'-P energy: -149.762 bonds (distance) P-C4' energy: -134.648 flat angles C4'-P-C4' energy: -163.110 flat angles P-C4'-P energy: -115.102 tors. eta vs tors. theta energy: -204.807 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2284.030758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.310173 (E_RNA) where: Base-Base interactions energy: -1560.305 where: short stacking energy: -677.043 Base-Backbone interact. energy: -0.666 local terms energy: -723.340055 where: bonds (distance) C4'-P energy: -151.257 bonds (distance) P-C4' energy: -141.431 flat angles C4'-P-C4' energy: -164.104 flat angles P-C4'-P energy: -104.180 tors. eta vs tors. theta energy: -162.368 Dist. restrs. and SS energy: 0.279 (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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2002.480611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.480611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.115960 (E_RNA) where: Base-Base interactions energy: -1320.339 where: short stacking energy: -624.630 Base-Backbone interact. energy: -3.983 local terms energy: -678.794612 where: bonds (distance) C4'-P energy: -155.913 bonds (distance) P-C4' energy: -134.594 flat angles C4'-P-C4' energy: -140.016 flat angles P-C4'-P energy: -103.860 tors. eta vs tors. theta energy: -144.411 Dist. restrs. and SS energy: 0.635 (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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1801.921850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.921850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.575620 (E_RNA) where: Base-Base interactions energy: -1194.889 where: short stacking energy: -555.911 Base-Backbone interact. energy: -2.676 local terms energy: -605.010461 where: bonds (distance) C4'-P energy: -113.788 bonds (distance) P-C4' energy: -125.170 flat angles C4'-P-C4' energy: -146.928 flat angles P-C4'-P energy: -100.080 tors. eta vs tors. theta energy: -119.044 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1647.875805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.875805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.797613 (E_RNA) where: Base-Base interactions energy: -1079.275 where: short stacking energy: -508.463 Base-Backbone interact. energy: -0.338 local terms energy: -569.185077 where: bonds (distance) C4'-P energy: -117.085 bonds (distance) P-C4' energy: -133.997 flat angles C4'-P-C4' energy: -126.821 flat angles P-C4'-P energy: -78.924 tors. eta vs tors. theta energy: -112.359 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1409.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.213115 (E_RNA) where: Base-Base interactions energy: -871.083 where: short stacking energy: -389.642 Base-Backbone interact. energy: -2.169 local terms energy: -536.961794 where: bonds (distance) C4'-P energy: -125.833 bonds (distance) P-C4' energy: -145.679 flat angles C4'-P-C4' energy: -131.859 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2973.888086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.888086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.996435 (E_RNA) where: Base-Base interactions energy: -2066.922 where: short stacking energy: -890.977 Base-Backbone interact. energy: -2.040 local terms energy: -905.034823 where: bonds (distance) C4'-P energy: -161.227 bonds (distance) P-C4' energy: -176.900 flat angles C4'-P-C4' energy: -191.661 flat angles P-C4'-P energy: -125.481 tors. eta vs tors. theta energy: -249.766 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2780.851630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.464272 (E_RNA) where: Base-Base interactions energy: -1926.433 where: short stacking energy: -851.309 Base-Backbone interact. energy: -0.329 local terms energy: -854.702124 where: bonds (distance) C4'-P energy: -150.936 bonds (distance) P-C4' energy: -161.540 flat angles C4'-P-C4' energy: -181.197 flat angles P-C4'-P energy: -131.360 tors. eta vs tors. theta energy: -229.669 Dist. restrs. and SS energy: 0.613 (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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2763.921036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.921036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.041630 (E_RNA) where: Base-Base interactions energy: -1901.526 where: short stacking energy: -830.940 Base-Backbone interact. energy: -1.802 local terms energy: -860.714266 where: bonds (distance) C4'-P energy: -164.314 bonds (distance) P-C4' energy: -155.020 flat angles C4'-P-C4' energy: -182.671 flat angles P-C4'-P energy: -124.788 tors. eta vs tors. theta energy: -233.921 Dist. restrs. and SS energy: 0.121 (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: 136 Temperature: 1.050000 Total energy: -2559.988793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.988793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.255692 (E_RNA) where: Base-Base interactions energy: -1768.030 where: short stacking energy: -759.854 Base-Backbone interact. energy: 4.171 local terms energy: -796.396866 where: bonds (distance) C4'-P energy: -158.613 bonds (distance) P-C4' energy: -140.972 flat angles C4'-P-C4' energy: -182.222 flat angles P-C4'-P energy: -100.995 tors. eta vs tors. theta energy: -213.594 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2438.354230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.354230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.769041 (E_RNA) where: Base-Base interactions energy: -1693.965 where: short stacking energy: -744.352 Base-Backbone interact. energy: -2.818 local terms energy: -741.985829 where: bonds (distance) C4'-P energy: -129.129 bonds (distance) P-C4' energy: -149.264 flat angles C4'-P-C4' energy: -171.270 flat angles P-C4'-P energy: -98.233 tors. eta vs tors. theta energy: -194.090 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2247.114891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.114891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.642351 (E_RNA) where: Base-Base interactions energy: -1523.862 where: short stacking energy: -687.892 Base-Backbone interact. energy: -1.080 local terms energy: -722.700312 where: bonds (distance) C4'-P energy: -138.404 bonds (distance) P-C4' energy: -147.302 flat angles C4'-P-C4' energy: -144.975 flat angles P-C4'-P energy: -103.209 tors. eta vs tors. theta energy: -188.811 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2010.249155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.249155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.470130 (E_RNA) where: Base-Base interactions energy: -1343.278 where: short stacking energy: -581.489 Base-Backbone interact. energy: -5.241 local terms energy: -662.951385 where: bonds (distance) C4'-P energy: -134.519 bonds (distance) P-C4' energy: -149.448 flat angles C4'-P-C4' energy: -144.657 flat angles P-C4'-P energy: -93.856 tors. eta vs tors. theta energy: -140.471 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1805.588395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.588395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.744385 (E_RNA) where: Base-Base interactions energy: -1163.030 where: short stacking energy: -529.702 Base-Backbone interact. energy: -0.394 local terms energy: -643.319855 where: bonds (distance) C4'-P energy: -143.649 bonds (distance) P-C4' energy: -129.433 flat angles C4'-P-C4' energy: -154.878 flat angles P-C4'-P energy: -95.729 tors. eta vs tors. theta energy: -119.630 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1603.486061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.486061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.457501 (E_RNA) where: Base-Base interactions energy: -1031.004 where: short stacking energy: -500.241 Base-Backbone interact. energy: 1.323 local terms energy: -575.776742 where: bonds (distance) C4'-P energy: -124.392 bonds (distance) P-C4' energy: -137.519 flat angles C4'-P-C4' energy: -138.280 flat angles P-C4'-P energy: -87.897 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1423.278184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.278184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.519859 (E_RNA) where: Base-Base interactions energy: -899.895 where: short stacking energy: -416.155 Base-Backbone interact. energy: -1.805 local terms energy: -522.820310 where: bonds (distance) C4'-P energy: -109.654 bonds (distance) P-C4' energy: -141.355 flat angles C4'-P-C4' energy: -133.144 flat angles P-C4'-P energy: -78.640 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2975.359327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.359327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.048301 (E_RNA) where: Base-Base interactions energy: -2061.736 where: short stacking energy: -895.971 Base-Backbone interact. energy: -5.429 local terms energy: -908.882841 where: bonds (distance) C4'-P energy: -167.904 bonds (distance) P-C4' energy: -162.700 flat angles C4'-P-C4' energy: -193.617 flat angles P-C4'-P energy: -130.074 tors. eta vs tors. theta energy: -254.588 Dist. restrs. and SS energy: 0.689 (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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2819.844332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.844332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.222616 (E_RNA) where: Base-Base interactions energy: -1952.640 where: short stacking energy: -867.354 Base-Backbone interact. energy: -0.967 local terms energy: -866.615620 where: bonds (distance) C4'-P energy: -152.386 bonds (distance) P-C4' energy: -167.607 flat angles C4'-P-C4' energy: -184.037 flat angles P-C4'-P energy: -129.693 tors. eta vs tors. theta energy: -232.893 Dist. restrs. and SS energy: 0.378 (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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2717.021230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.021230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.389538 (E_RNA) where: Base-Base interactions energy: -1863.011 where: short stacking energy: -824.259 Base-Backbone interact. energy: -1.040 local terms energy: -853.339412 where: bonds (distance) C4'-P energy: -151.298 bonds (distance) P-C4' energy: -160.820 flat angles C4'-P-C4' energy: -184.759 flat angles P-C4'-P energy: -124.921 tors. eta vs tors. theta energy: -231.542 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2532.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.199770 (E_RNA) where: Base-Base interactions energy: -1728.730 where: short stacking energy: -735.358 Base-Backbone interact. energy: -2.083 local terms energy: -802.387078 where: bonds (distance) C4'-P energy: -155.254 bonds (distance) P-C4' energy: -158.987 flat angles C4'-P-C4' energy: -169.505 flat angles P-C4'-P energy: -135.508 tors. eta vs tors. theta energy: -183.134 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2536.535628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.535628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.102116 (E_RNA) where: Base-Base interactions energy: -1757.755 where: short stacking energy: -759.661 Base-Backbone interact. energy: -1.907 local terms energy: -777.439673 where: bonds (distance) C4'-P energy: -132.638 bonds (distance) P-C4' energy: -150.158 flat angles C4'-P-C4' energy: -178.720 flat angles P-C4'-P energy: -118.621 tors. eta vs tors. theta energy: -197.302 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2283.922239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.922239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.353634 (E_RNA) where: Base-Base interactions energy: -1497.513 where: short stacking energy: -676.662 Base-Backbone interact. energy: -2.035 local terms energy: -784.805183 where: bonds (distance) C4'-P energy: -149.680 bonds (distance) P-C4' energy: -160.074 flat angles C4'-P-C4' energy: -176.662 flat angles P-C4'-P energy: -113.941 tors. eta vs tors. theta energy: -184.447 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2009.116578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.116578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.831604 (E_RNA) where: Base-Base interactions energy: -1364.348 where: short stacking energy: -589.295 Base-Backbone interact. energy: -3.619 local terms energy: -641.864187 where: bonds (distance) C4'-P energy: -133.748 bonds (distance) P-C4' energy: -134.954 flat angles C4'-P-C4' energy: -144.644 flat angles P-C4'-P energy: -78.222 tors. eta vs tors. theta energy: -150.295 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1815.040888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.040888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.175889 (E_RNA) where: Base-Base interactions energy: -1205.208 where: short stacking energy: -536.353 Base-Backbone interact. energy: -0.443 local terms energy: -610.524848 where: bonds (distance) C4'-P energy: -141.568 bonds (distance) P-C4' energy: -126.636 flat angles C4'-P-C4' energy: -148.140 flat angles P-C4'-P energy: -92.621 tors. eta vs tors. theta energy: -101.560 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1529.541669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.541669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.436615 (E_RNA) where: Base-Base interactions energy: -953.900 where: short stacking energy: -457.502 Base-Backbone interact. energy: -0.152 local terms energy: -576.384929 where: bonds (distance) C4'-P energy: -107.584 bonds (distance) P-C4' energy: -155.925 flat angles C4'-P-C4' energy: -145.998 flat angles P-C4'-P energy: -76.821 tors. eta vs tors. theta energy: -90.058 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1437.579165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.579165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.357215 (E_RNA) where: Base-Base interactions energy: -880.385 where: short stacking energy: -411.967 Base-Backbone interact. energy: 1.095 local terms energy: -559.066955 where: bonds (distance) C4'-P energy: -131.421 bonds (distance) P-C4' energy: -128.840 flat angles C4'-P-C4' energy: -146.589 flat angles P-C4'-P energy: -74.690 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: 0.778 (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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2975.475780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.475780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.933023 (E_RNA) where: Base-Base interactions energy: -2073.955 where: short stacking energy: -903.987 Base-Backbone interact. energy: -2.924 local terms energy: -899.053509 where: bonds (distance) C4'-P energy: -167.530 bonds (distance) P-C4' energy: -158.760 flat angles C4'-P-C4' energy: -180.334 flat angles P-C4'-P energy: -152.375 tors. eta vs tors. theta energy: -240.054 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2830.814562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.814562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.161985 (E_RNA) where: Base-Base interactions energy: -1978.853 where: short stacking energy: -873.280 Base-Backbone interact. energy: -3.059 local terms energy: -849.250015 where: bonds (distance) C4'-P energy: -153.820 bonds (distance) P-C4' energy: -167.747 flat angles C4'-P-C4' energy: -167.632 flat angles P-C4'-P energy: -116.725 tors. eta vs tors. theta energy: -243.327 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2677.207228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.207228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.538747 (E_RNA) where: Base-Base interactions energy: -1849.905 where: short stacking energy: -795.770 Base-Backbone interact. energy: -2.584 local terms energy: -825.049642 where: bonds (distance) C4'-P energy: -150.151 bonds (distance) P-C4' energy: -161.675 flat angles C4'-P-C4' energy: -175.255 flat angles P-C4'-P energy: -117.492 tors. eta vs tors. theta energy: -220.477 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2589.517592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.517592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.137864 (E_RNA) where: Base-Base interactions energy: -1781.418 where: short stacking energy: -777.010 Base-Backbone interact. energy: 0.250 local terms energy: -808.969722 where: bonds (distance) C4'-P energy: -141.171 bonds (distance) P-C4' energy: -152.600 flat angles C4'-P-C4' energy: -174.805 flat angles P-C4'-P energy: -124.980 tors. eta vs tors. theta energy: -215.413 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2518.020197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.020197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.484481 (E_RNA) where: Base-Base interactions energy: -1732.986 where: short stacking energy: -742.064 Base-Backbone interact. energy: 0.399 local terms energy: -785.898062 where: bonds (distance) C4'-P energy: -153.314 bonds (distance) P-C4' energy: -145.386 flat angles C4'-P-C4' energy: -163.132 flat angles P-C4'-P energy: -110.302 tors. eta vs tors. theta energy: -213.764 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2114.313963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.313963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.262274 (E_RNA) where: Base-Base interactions energy: -1416.505 where: short stacking energy: -634.757 Base-Backbone interact. energy: -2.026 local terms energy: -696.732007 where: bonds (distance) C4'-P energy: -152.167 bonds (distance) P-C4' energy: -125.965 flat angles C4'-P-C4' energy: -154.390 flat angles P-C4'-P energy: -96.777 tors. eta vs tors. theta energy: -167.434 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1917.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.592945 (E_RNA) where: Base-Base interactions energy: -1310.744 where: short stacking energy: -601.466 Base-Backbone interact. energy: -1.210 local terms energy: -605.638824 where: bonds (distance) C4'-P energy: -115.950 bonds (distance) P-C4' energy: -123.313 flat angles C4'-P-C4' energy: -146.810 flat angles P-C4'-P energy: -92.928 tors. eta vs tors. theta energy: -126.638 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1839.754187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.754187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.284376 (E_RNA) where: Base-Base interactions energy: -1215.780 where: short stacking energy: -559.017 Base-Backbone interact. energy: 5.350 local terms energy: -629.854570 where: bonds (distance) C4'-P energy: -136.353 bonds (distance) P-C4' energy: -153.363 flat angles C4'-P-C4' energy: -141.026 flat angles P-C4'-P energy: -77.348 tors. eta vs tors. theta energy: -121.764 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1651.757822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.757822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.747970 (E_RNA) where: Base-Base interactions energy: -1060.633 where: short stacking energy: -493.654 Base-Backbone interact. energy: -1.720 local terms energy: -590.395798 where: bonds (distance) C4'-P energy: -144.045 bonds (distance) P-C4' energy: -142.678 flat angles C4'-P-C4' energy: -118.737 flat angles P-C4'-P energy: -83.014 tors. eta vs tors. theta energy: -101.921 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1282.507535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.507535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.358044 (E_RNA) where: Base-Base interactions energy: -767.373 where: short stacking energy: -382.239 Base-Backbone interact. energy: 1.159 local terms energy: -518.143798 where: bonds (distance) C4'-P energy: -124.885 bonds (distance) P-C4' energy: -135.411 flat angles C4'-P-C4' energy: -127.978 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2973.208906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.208906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.755096 (E_RNA) where: Base-Base interactions energy: -2075.585 where: short stacking energy: -885.050 Base-Backbone interact. energy: -0.731 local terms energy: -897.439337 where: bonds (distance) C4'-P energy: -169.885 bonds (distance) P-C4' energy: -171.352 flat angles C4'-P-C4' energy: -182.282 flat angles P-C4'-P energy: -131.789 tors. eta vs tors. theta energy: -242.131 Dist. restrs. and SS energy: 0.546 (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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2820.822653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.822653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.937700 (E_RNA) where: Base-Base interactions energy: -1946.313 where: short stacking energy: -824.968 Base-Backbone interact. energy: -2.829 local terms energy: -871.795526 where: bonds (distance) C4'-P energy: -157.593 bonds (distance) P-C4' energy: -164.265 flat angles C4'-P-C4' energy: -190.821 flat angles P-C4'-P energy: -124.584 tors. eta vs tors. theta energy: -234.533 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2700.420677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.458134 (E_RNA) where: Base-Base interactions energy: -1863.495 where: short stacking energy: -790.865 Base-Backbone interact. energy: -2.995 local terms energy: -834.968561 where: bonds (distance) C4'-P energy: -165.731 bonds (distance) P-C4' energy: -155.991 flat angles C4'-P-C4' energy: -176.431 flat angles P-C4'-P energy: -117.236 tors. eta vs tors. theta energy: -219.580 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2651.718550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.718550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.010230 (E_RNA) where: Base-Base interactions energy: -1838.275 where: short stacking energy: -791.067 Base-Backbone interact. energy: -2.628 local terms energy: -811.107682 where: bonds (distance) C4'-P energy: -147.120 bonds (distance) P-C4' energy: -170.783 flat angles C4'-P-C4' energy: -174.318 flat angles P-C4'-P energy: -103.705 tors. eta vs tors. theta energy: -215.182 Dist. restrs. and SS energy: 0.292 (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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2480.922996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.922996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.540735 (E_RNA) where: Base-Base interactions energy: -1719.178 where: short stacking energy: -757.704 Base-Backbone interact. energy: -1.058 local terms energy: -761.304855 where: bonds (distance) C4'-P energy: -155.322 bonds (distance) P-C4' energy: -149.139 flat angles C4'-P-C4' energy: -153.996 flat angles P-C4'-P energy: -97.410 tors. eta vs tors. theta energy: -205.437 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2187.024576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.024576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.130394 (E_RNA) where: Base-Base interactions energy: -1469.650 where: short stacking energy: -684.223 Base-Backbone interact. energy: 1.209 local terms energy: -719.688610 where: bonds (distance) C4'-P energy: -122.091 bonds (distance) P-C4' energy: -139.503 flat angles C4'-P-C4' energy: -171.033 flat angles P-C4'-P energy: -107.471 tors. eta vs tors. theta energy: -179.590 Dist. restrs. and SS energy: 1.106 (S_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: 139 Temperature: 1.200000 Total energy: -1925.763780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.763780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.593271 (E_RNA) where: Base-Base interactions energy: -1264.412 where: short stacking energy: -591.342 Base-Backbone interact. energy: -0.681 local terms energy: -661.499784 where: bonds (distance) C4'-P energy: -132.649 bonds (distance) P-C4' energy: -152.693 flat angles C4'-P-C4' energy: -157.092 flat angles P-C4'-P energy: -83.359 tors. eta vs tors. theta energy: -135.706 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1807.242224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.242224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.549689 (E_RNA) where: Base-Base interactions energy: -1149.114 where: short stacking energy: -529.530 Base-Backbone interact. energy: 1.865 local terms energy: -660.300724 where: bonds (distance) C4'-P energy: -126.202 bonds (distance) P-C4' energy: -156.657 flat angles C4'-P-C4' energy: -156.364 flat angles P-C4'-P energy: -96.270 tors. eta vs tors. theta energy: -124.809 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1603.541310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.541310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.602659 (E_RNA) where: Base-Base interactions energy: -1026.615 where: short stacking energy: -456.670 Base-Backbone interact. energy: 1.644 local terms energy: -579.632284 where: bonds (distance) C4'-P energy: -120.355 bonds (distance) P-C4' energy: -143.721 flat angles C4'-P-C4' energy: -147.473 flat angles P-C4'-P energy: -88.208 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1308.517866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.517866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.624868 (E_RNA) where: Base-Base interactions energy: -839.351 where: short stacking energy: -376.748 Base-Backbone interact. energy: 4.272 local terms energy: -474.545837 where: bonds (distance) C4'-P energy: -123.968 bonds (distance) P-C4' energy: -129.727 flat angles C4'-P-C4' energy: -122.795 flat angles P-C4'-P energy: -76.448 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -3016.470062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.470062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.828678 (E_RNA) where: Base-Base interactions energy: -2124.872 where: short stacking energy: -899.087 Base-Backbone interact. energy: 0.364 local terms energy: -892.320675 where: bonds (distance) C4'-P energy: -157.421 bonds (distance) P-C4' energy: -169.967 flat angles C4'-P-C4' energy: -203.092 flat angles P-C4'-P energy: -128.497 tors. eta vs tors. theta energy: -233.344 Dist. restrs. and SS energy: 0.359 (S_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: 140 Temperature: 0.950000 Total energy: -2873.199374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.199374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.457593 (E_RNA) where: Base-Base interactions energy: -1956.309 where: short stacking energy: -841.515 Base-Backbone interact. energy: -2.354 local terms energy: -914.794897 where: bonds (distance) C4'-P energy: -171.200 bonds (distance) P-C4' energy: -171.240 flat angles C4'-P-C4' energy: -193.081 flat angles P-C4'-P energy: -135.944 tors. eta vs tors. theta energy: -243.330 Dist. restrs. and SS energy: 0.258 (S_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: 140 Temperature: 1.000000 Total energy: -2668.663966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.663966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.324541 (E_RNA) where: Base-Base interactions energy: -1820.880 where: short stacking energy: -797.911 Base-Backbone interact. energy: -5.212 local terms energy: -843.232360 where: bonds (distance) C4'-P energy: -152.127 bonds (distance) P-C4' energy: -164.524 flat angles C4'-P-C4' energy: -188.136 flat angles P-C4'-P energy: -123.475 tors. eta vs tors. theta energy: -214.971 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2698.028583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.028583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.409653 (E_RNA) where: Base-Base interactions energy: -1884.393 where: short stacking energy: -801.546 Base-Backbone interact. energy: -3.645 local terms energy: -810.370915 where: bonds (distance) C4'-P energy: -146.280 bonds (distance) P-C4' energy: -154.145 flat angles C4'-P-C4' energy: -189.274 flat angles P-C4'-P energy: -101.558 tors. eta vs tors. theta energy: -219.114 Dist. restrs. and SS energy: 0.381 (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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2455.941440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.941440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.503079 (E_RNA) where: Base-Base interactions energy: -1670.467 where: short stacking energy: -738.782 Base-Backbone interact. energy: -2.001 local terms energy: -784.034479 where: bonds (distance) C4'-P energy: -161.652 bonds (distance) P-C4' energy: -147.817 flat angles C4'-P-C4' energy: -165.186 flat angles P-C4'-P energy: -107.265 tors. eta vs tors. theta energy: -202.115 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2149.906614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.906614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.294746 (E_RNA) where: Base-Base interactions energy: -1423.931 where: short stacking energy: -621.041 Base-Backbone interact. energy: 2.385 local terms energy: -728.749377 where: bonds (distance) C4'-P energy: -155.146 bonds (distance) P-C4' energy: -153.930 flat angles C4'-P-C4' energy: -163.464 flat angles P-C4'-P energy: -110.305 tors. eta vs tors. theta energy: -145.905 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1958.334351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.334351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.768904 (E_RNA) where: Base-Base interactions energy: -1299.671 where: short stacking energy: -570.433 Base-Backbone interact. energy: -1.201 local terms energy: -657.896728 where: bonds (distance) C4'-P energy: -135.244 bonds (distance) P-C4' energy: -131.926 flat angles C4'-P-C4' energy: -164.195 flat angles P-C4'-P energy: -101.988 tors. eta vs tors. theta energy: -124.544 Dist. restrs. and SS energy: 0.435 (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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1807.411059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.411059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.401148 (E_RNA) where: Base-Base interactions energy: -1160.750 where: short stacking energy: -553.763 Base-Backbone interact. energy: -0.015 local terms energy: -647.635648 where: bonds (distance) C4'-P energy: -157.212 bonds (distance) P-C4' energy: -130.716 flat angles C4'-P-C4' energy: -136.161 flat angles P-C4'-P energy: -103.653 tors. eta vs tors. theta energy: -119.894 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1633.162358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.162358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.097164 (E_RNA) where: Base-Base interactions energy: -1054.971 where: short stacking energy: -484.256 Base-Backbone interact. energy: 4.476 local terms energy: -583.601326 where: bonds (distance) C4'-P energy: -113.206 bonds (distance) P-C4' energy: -145.953 flat angles C4'-P-C4' energy: -138.523 flat angles P-C4'-P energy: -85.820 tors. eta vs tors. theta energy: -100.100 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1267.968252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.968252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.961828 (E_RNA) where: Base-Base interactions energy: -768.505 where: short stacking energy: -356.494 Base-Backbone interact. energy: -4.295 local terms energy: -496.161842 where: bonds (distance) C4'-P energy: -108.224 bonds (distance) P-C4' energy: -143.559 flat angles C4'-P-C4' energy: -127.692 flat angles P-C4'-P energy: -82.248 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.994 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2973.216145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.216145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.552211 (E_RNA) where: Base-Base interactions energy: -2076.065 where: short stacking energy: -863.622 Base-Backbone interact. energy: -1.918 local terms energy: -895.569312 where: bonds (distance) C4'-P energy: -178.093 bonds (distance) P-C4' energy: -159.745 flat angles C4'-P-C4' energy: -191.802 flat angles P-C4'-P energy: -132.752 tors. eta vs tors. theta energy: -233.178 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2843.274163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.274163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.647624 (E_RNA) where: Base-Base interactions energy: -1986.096 where: short stacking energy: -875.515 Base-Backbone interact. energy: -5.681 local terms energy: -851.870498 where: bonds (distance) C4'-P energy: -146.988 bonds (distance) P-C4' energy: -150.340 flat angles C4'-P-C4' energy: -189.376 flat angles P-C4'-P energy: -123.569 tors. eta vs tors. theta energy: -241.597 Dist. restrs. and SS energy: 0.373 (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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2691.332170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.332170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.761769 (E_RNA) where: Base-Base interactions energy: -1856.836 where: short stacking energy: -792.811 Base-Backbone interact. energy: -6.073 local terms energy: -828.853458 where: bonds (distance) C4'-P energy: -146.456 bonds (distance) P-C4' energy: -168.514 flat angles C4'-P-C4' energy: -170.827 flat angles P-C4'-P energy: -129.727 tors. eta vs tors. theta energy: -213.330 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2723.255247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.255247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.894455 (E_RNA) where: Base-Base interactions energy: -1881.164 where: short stacking energy: -805.234 Base-Backbone interact. energy: -1.789 local terms energy: -840.941962 where: bonds (distance) C4'-P energy: -146.502 bonds (distance) P-C4' energy: -171.743 flat angles C4'-P-C4' energy: -179.229 flat angles P-C4'-P energy: -119.317 tors. eta vs tors. theta energy: -224.151 Dist. restrs. and SS energy: 0.639 (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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2497.399950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.399950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.331854 (E_RNA) where: Base-Base interactions energy: -1716.014 where: short stacking energy: -757.115 Base-Backbone interact. energy: -1.031 local terms energy: -781.286734 where: bonds (distance) C4'-P energy: -141.013 bonds (distance) P-C4' energy: -162.720 flat angles C4'-P-C4' energy: -174.031 flat angles P-C4'-P energy: -108.633 tors. eta vs tors. theta energy: -194.890 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2166.697597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.697597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.455143 (E_RNA) where: Base-Base interactions energy: -1496.819 where: short stacking energy: -669.999 Base-Backbone interact. energy: -4.988 local terms energy: -665.647454 where: bonds (distance) C4'-P energy: -123.546 bonds (distance) P-C4' energy: -148.677 flat angles C4'-P-C4' energy: -153.402 flat angles P-C4'-P energy: -86.970 tors. eta vs tors. theta energy: -153.053 Dist. restrs. and SS energy: 0.758 (S_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: 141 Temperature: 1.200000 Total energy: -1895.008939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.008939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.610433 (E_RNA) where: Base-Base interactions energy: -1237.241 where: short stacking energy: -547.300 Base-Backbone interact. energy: -1.491 local terms energy: -656.878296 where: bonds (distance) C4'-P energy: -139.389 bonds (distance) P-C4' energy: -143.896 flat angles C4'-P-C4' energy: -149.532 flat angles P-C4'-P energy: -97.060 tors. eta vs tors. theta energy: -127.001 Dist. restrs. and SS energy: 0.601 (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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1706.596792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.596792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.310416 (E_RNA) where: Base-Base interactions energy: -1145.450 where: short stacking energy: -512.753 Base-Backbone interact. energy: 8.631 local terms energy: -570.491789 where: bonds (distance) C4'-P energy: -129.709 bonds (distance) P-C4' energy: -123.801 flat angles C4'-P-C4' energy: -131.743 flat angles P-C4'-P energy: -99.425 tors. eta vs tors. theta energy: -85.814 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1579.826411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.826411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.153730 (E_RNA) where: Base-Base interactions energy: -987.804 where: short stacking energy: -457.407 Base-Backbone interact. energy: 2.231 local terms energy: -594.580286 where: bonds (distance) C4'-P energy: -133.412 bonds (distance) P-C4' energy: -142.657 flat angles C4'-P-C4' energy: -140.475 flat angles P-C4'-P energy: -102.556 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1306.174480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.174480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.702985 (E_RNA) where: Base-Base interactions energy: -785.262 where: short stacking energy: -377.026 Base-Backbone interact. energy: -2.026 local terms energy: -520.414716 where: bonds (distance) C4'-P energy: -134.089 bonds (distance) P-C4' energy: -148.331 flat angles C4'-P-C4' energy: -128.992 flat angles P-C4'-P energy: -80.258 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2975.081494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.081494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.663975 (E_RNA) where: Base-Base interactions energy: -2076.986 where: short stacking energy: -910.437 Base-Backbone interact. energy: -0.802 local terms energy: -897.875930 where: bonds (distance) C4'-P energy: -170.092 bonds (distance) P-C4' energy: -156.489 flat angles C4'-P-C4' energy: -195.529 flat angles P-C4'-P energy: -129.627 tors. eta vs tors. theta energy: -246.138 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2885.976898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.976898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.119726 (E_RNA) where: Base-Base interactions energy: -2003.990 where: short stacking energy: -885.052 Base-Backbone interact. energy: -1.772 local terms energy: -880.358112 where: bonds (distance) C4'-P energy: -157.064 bonds (distance) P-C4' energy: -155.315 flat angles C4'-P-C4' energy: -192.593 flat angles P-C4'-P energy: -133.150 tors. eta vs tors. theta energy: -242.237 Dist. restrs. and SS energy: 0.143 (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: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2812.094625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.094625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.933480 (E_RNA) where: Base-Base interactions energy: -1974.675 where: short stacking energy: -853.026 Base-Backbone interact. energy: -5.350 local terms energy: -832.909179 where: bonds (distance) C4'-P energy: -136.480 bonds (distance) P-C4' energy: -168.021 flat angles C4'-P-C4' energy: -177.988 flat angles P-C4'-P energy: -122.461 tors. eta vs tors. theta energy: -227.959 Dist. restrs. and SS energy: 0.839 (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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2602.227854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.227854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.739296 (E_RNA) where: Base-Base interactions energy: -1771.507 where: short stacking energy: -776.962 Base-Backbone interact. energy: -1.755 local terms energy: -829.476698 where: bonds (distance) C4'-P energy: -145.111 bonds (distance) P-C4' energy: -150.453 flat angles C4'-P-C4' energy: -194.391 flat angles P-C4'-P energy: -123.884 tors. eta vs tors. theta energy: -215.638 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2523.764555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.451370 (E_RNA) where: Base-Base interactions energy: -1750.348 where: short stacking energy: -763.703 Base-Backbone interact. energy: -4.321 local terms energy: -769.782417 where: bonds (distance) C4'-P energy: -133.465 bonds (distance) P-C4' energy: -140.112 flat angles C4'-P-C4' energy: -178.899 flat angles P-C4'-P energy: -114.920 tors. eta vs tors. theta energy: -202.387 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2245.954546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.954546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.565042 (E_RNA) where: Base-Base interactions energy: -1550.529 where: short stacking energy: -679.428 Base-Backbone interact. energy: -1.825 local terms energy: -694.210666 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -141.984 flat angles C4'-P-C4' energy: -164.048 flat angles P-C4'-P energy: -97.867 tors. eta vs tors. theta energy: -171.398 Dist. restrs. and SS energy: 0.610 (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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1921.711072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.711072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.590615 (E_RNA) where: Base-Base interactions energy: -1300.196 where: short stacking energy: -582.002 Base-Backbone interact. energy: 2.242 local terms energy: -624.636519 where: bonds (distance) C4'-P energy: -108.730 bonds (distance) P-C4' energy: -133.725 flat angles C4'-P-C4' energy: -140.836 flat angles P-C4'-P energy: -108.586 tors. eta vs tors. theta energy: -132.760 Dist. restrs. and SS energy: 0.880 (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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1828.926954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.926954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.838034 (E_RNA) where: Base-Base interactions energy: -1181.391 where: short stacking energy: -542.991 Base-Backbone interact. energy: -3.028 local terms energy: -645.418837 where: bonds (distance) C4'-P energy: -126.975 bonds (distance) P-C4' energy: -144.103 flat angles C4'-P-C4' energy: -158.198 flat angles P-C4'-P energy: -99.693 tors. eta vs tors. theta energy: -116.450 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1537.428843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.428843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.300360 (E_RNA) where: Base-Base interactions energy: -948.170 where: short stacking energy: -456.407 Base-Backbone interact. energy: 2.566 local terms energy: -592.696617 where: bonds (distance) C4'-P energy: -136.173 bonds (distance) P-C4' energy: -159.032 flat angles C4'-P-C4' energy: -124.221 flat angles P-C4'-P energy: -88.235 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1304.734905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.734905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.954547 (E_RNA) where: Base-Base interactions energy: -818.596 where: short stacking energy: -381.804 Base-Backbone interact. energy: -0.575 local terms energy: -486.783820 where: bonds (distance) C4'-P energy: -130.017 bonds (distance) P-C4' energy: -135.902 flat angles C4'-P-C4' energy: -113.269 flat angles P-C4'-P energy: -66.526 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2977.078353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.078353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.643723 (E_RNA) where: Base-Base interactions energy: -2089.334 where: short stacking energy: -864.690 Base-Backbone interact. energy: -2.471 local terms energy: -885.838049 where: bonds (distance) C4'-P energy: -174.603 bonds (distance) P-C4' energy: -161.848 flat angles C4'-P-C4' energy: -186.114 flat angles P-C4'-P energy: -132.737 tors. eta vs tors. theta energy: -230.536 Dist. restrs. and SS energy: 0.565 (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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2848.532158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.532158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.915948 (E_RNA) where: Base-Base interactions energy: -1973.516 where: short stacking energy: -873.023 Base-Backbone interact. energy: -2.555 local terms energy: -872.845579 where: bonds (distance) C4'-P energy: -157.829 bonds (distance) P-C4' energy: -153.694 flat angles C4'-P-C4' energy: -191.865 flat angles P-C4'-P energy: -124.106 tors. eta vs tors. theta energy: -245.352 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2753.434311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.434311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.110298 (E_RNA) where: Base-Base interactions energy: -1928.791 where: short stacking energy: -815.092 Base-Backbone interact. energy: 4.097 local terms energy: -829.416048 where: bonds (distance) C4'-P energy: -146.425 bonds (distance) P-C4' energy: -151.199 flat angles C4'-P-C4' energy: -184.011 flat angles P-C4'-P energy: -122.797 tors. eta vs tors. theta energy: -224.984 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2607.529360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.529360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.956055 (E_RNA) where: Base-Base interactions energy: -1811.229 where: short stacking energy: -799.101 Base-Backbone interact. energy: -3.540 local terms energy: -793.186608 where: bonds (distance) C4'-P energy: -148.598 bonds (distance) P-C4' energy: -153.512 flat angles C4'-P-C4' energy: -162.554 flat angles P-C4'-P energy: -110.338 tors. eta vs tors. theta energy: -218.185 Dist. restrs. and SS energy: 0.427 (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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2496.116621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.116621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.680653 (E_RNA) where: Base-Base interactions energy: -1745.674 where: short stacking energy: -743.020 Base-Backbone interact. energy: -3.138 local terms energy: -747.868662 where: bonds (distance) C4'-P energy: -139.974 bonds (distance) P-C4' energy: -145.844 flat angles C4'-P-C4' energy: -154.151 flat angles P-C4'-P energy: -105.755 tors. eta vs tors. theta energy: -202.145 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2246.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.992833 (E_RNA) where: Base-Base interactions energy: -1515.834 where: short stacking energy: -638.992 Base-Backbone interact. energy: 0.355 local terms energy: -732.514231 where: bonds (distance) C4'-P energy: -147.384 bonds (distance) P-C4' energy: -163.274 flat angles C4'-P-C4' energy: -171.265 flat angles P-C4'-P energy: -100.987 tors. eta vs tors. theta energy: -149.604 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1965.903561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.903561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.014050 (E_RNA) where: Base-Base interactions energy: -1276.925 where: short stacking energy: -587.824 Base-Backbone interact. energy: 0.642 local terms energy: -690.731391 where: bonds (distance) C4'-P energy: -129.235 bonds (distance) P-C4' energy: -151.020 flat angles C4'-P-C4' energy: -153.161 flat angles P-C4'-P energy: -122.065 tors. eta vs tors. theta energy: -135.250 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1791.039439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.039439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.688839 (E_RNA) where: Base-Base interactions energy: -1187.072 where: short stacking energy: -539.772 Base-Backbone interact. energy: 2.093 local terms energy: -606.709680 where: bonds (distance) C4'-P energy: -139.667 bonds (distance) P-C4' energy: -128.305 flat angles C4'-P-C4' energy: -142.130 flat angles P-C4'-P energy: -87.940 tors. eta vs tors. theta energy: -108.667 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1646.937774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.937774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.178399 (E_RNA) where: Base-Base interactions energy: -1057.406 where: short stacking energy: -494.421 Base-Backbone interact. energy: -0.081 local terms energy: -590.691343 where: bonds (distance) C4'-P energy: -120.445 bonds (distance) P-C4' energy: -134.652 flat angles C4'-P-C4' energy: -131.170 flat angles P-C4'-P energy: -93.053 tors. eta vs tors. theta energy: -111.372 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1286.918637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.918637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.959281 (E_RNA) where: Base-Base interactions energy: -777.361 where: short stacking energy: -401.934 Base-Backbone interact. energy: 0.343 local terms energy: -510.941037 where: bonds (distance) C4'-P energy: -122.109 bonds (distance) P-C4' energy: -136.004 flat angles C4'-P-C4' energy: -122.092 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2970.607726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.607726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.877530 (E_RNA) where: Base-Base interactions energy: -2093.801 where: short stacking energy: -876.333 Base-Backbone interact. energy: -3.655 local terms energy: -873.421872 where: bonds (distance) C4'-P energy: -159.756 bonds (distance) P-C4' energy: -186.138 flat angles C4'-P-C4' energy: -180.170 flat angles P-C4'-P energy: -115.402 tors. eta vs tors. theta energy: -231.957 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2840.483700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.483700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.826539 (E_RNA) where: Base-Base interactions energy: -1969.876 where: short stacking energy: -852.851 Base-Backbone interact. energy: 2.325 local terms energy: -873.274801 where: bonds (distance) C4'-P energy: -162.570 bonds (distance) P-C4' energy: -162.499 flat angles C4'-P-C4' energy: -194.091 flat angles P-C4'-P energy: -119.882 tors. eta vs tors. theta energy: -234.233 Dist. restrs. and SS energy: 0.343 (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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2804.583385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.583385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.263148 (E_RNA) where: Base-Base interactions energy: -1949.113 where: short stacking energy: -845.709 Base-Backbone interact. energy: -2.373 local terms energy: -853.777057 where: bonds (distance) C4'-P energy: -159.385 bonds (distance) P-C4' energy: -150.546 flat angles C4'-P-C4' energy: -186.571 flat angles P-C4'-P energy: -125.716 tors. eta vs tors. theta energy: -231.559 Dist. restrs. and SS energy: 0.680 (S_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: 144 Temperature: 1.050000 Total energy: -2627.589889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.589889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.849032 (E_RNA) where: Base-Base interactions energy: -1823.760 where: short stacking energy: -800.789 Base-Backbone interact. energy: -4.909 local terms energy: -799.180288 where: bonds (distance) C4'-P energy: -134.354 bonds (distance) P-C4' energy: -152.331 flat angles C4'-P-C4' energy: -180.734 flat angles P-C4'-P energy: -117.980 tors. eta vs tors. theta energy: -213.782 Dist. restrs. and SS energy: 0.259 (S_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: 144 Temperature: 1.100000 Total energy: -2560.385872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.385872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.731031 (E_RNA) where: Base-Base interactions energy: -1789.310 where: short stacking energy: -772.717 Base-Backbone interact. energy: -3.426 local terms energy: -767.994675 where: bonds (distance) C4'-P energy: -140.601 bonds (distance) P-C4' energy: -146.032 flat angles C4'-P-C4' energy: -168.814 flat angles P-C4'-P energy: -104.946 tors. eta vs tors. theta energy: -207.601 Dist. restrs. and SS energy: 0.345 (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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2275.431902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.431902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.880252 (E_RNA) where: Base-Base interactions energy: -1557.507 where: short stacking energy: -675.632 Base-Backbone interact. energy: -3.110 local terms energy: -715.263325 where: bonds (distance) C4'-P energy: -141.946 bonds (distance) P-C4' energy: -140.513 flat angles C4'-P-C4' energy: -156.931 flat angles P-C4'-P energy: -102.684 tors. eta vs tors. theta energy: -173.189 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1924.795357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.795357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.085652 (E_RNA) where: Base-Base interactions energy: -1266.821 where: short stacking energy: -558.747 Base-Backbone interact. energy: -1.006 local terms energy: -658.258661 where: bonds (distance) C4'-P energy: -139.593 bonds (distance) P-C4' energy: -141.152 flat angles C4'-P-C4' energy: -141.589 flat angles P-C4'-P energy: -101.601 tors. eta vs tors. theta energy: -134.323 Dist. restrs. and SS energy: 1.290 (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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1770.158707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.158707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.528739 (E_RNA) where: Base-Base interactions energy: -1152.082 where: short stacking energy: -507.632 Base-Backbone interact. energy: -3.580 local terms energy: -614.866597 where: bonds (distance) C4'-P energy: -116.379 bonds (distance) P-C4' energy: -135.756 flat angles C4'-P-C4' energy: -147.298 flat angles P-C4'-P energy: -101.323 tors. eta vs tors. theta energy: -114.111 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1662.011632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.011632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.833204 (E_RNA) where: Base-Base interactions energy: -1120.165 where: short stacking energy: -485.738 Base-Backbone interact. energy: 1.540 local terms energy: -544.207417 where: bonds (distance) C4'-P energy: -131.202 bonds (distance) P-C4' energy: -98.136 flat angles C4'-P-C4' energy: -142.615 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -93.167 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1298.158383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.158383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.923175 (E_RNA) where: Base-Base interactions energy: -784.823 where: short stacking energy: -406.131 Base-Backbone interact. energy: 2.013 local terms energy: -516.113139 where: bonds (distance) C4'-P energy: -128.607 bonds (distance) P-C4' energy: -157.442 flat angles C4'-P-C4' energy: -133.347 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2978.115691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.115691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.649007 (E_RNA) where: Base-Base interactions energy: -2054.522 where: short stacking energy: -888.122 Base-Backbone interact. energy: -2.691 local terms energy: -921.436013 where: bonds (distance) C4'-P energy: -181.060 bonds (distance) P-C4' energy: -173.654 flat angles C4'-P-C4' energy: -185.809 flat angles P-C4'-P energy: -132.701 tors. eta vs tors. theta energy: -248.212 Dist. restrs. and SS energy: 0.533 (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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2858.190941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.190941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.832383 (E_RNA) where: Base-Base interactions energy: -1979.898 where: short stacking energy: -866.092 Base-Backbone interact. energy: -2.202 local terms energy: -876.732457 where: bonds (distance) C4'-P energy: -162.798 bonds (distance) P-C4' energy: -171.537 flat angles C4'-P-C4' energy: -185.324 flat angles P-C4'-P energy: -115.108 tors. eta vs tors. theta energy: -241.965 Dist. restrs. and SS energy: 0.641 (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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2828.886015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.126953 (E_RNA) where: Base-Base interactions energy: -1992.497 where: short stacking energy: -851.196 Base-Backbone interact. energy: -3.557 local terms energy: -833.072035 where: bonds (distance) C4'-P energy: -146.693 bonds (distance) P-C4' energy: -163.231 flat angles C4'-P-C4' energy: -164.160 flat angles P-C4'-P energy: -117.812 tors. eta vs tors. theta energy: -241.176 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2542.734821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.734821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.179132 (E_RNA) where: Base-Base interactions energy: -1761.692 where: short stacking energy: -773.956 Base-Backbone interact. energy: -0.810 local terms energy: -780.677279 where: bonds (distance) C4'-P energy: -138.810 bonds (distance) P-C4' energy: -166.304 flat angles C4'-P-C4' energy: -166.500 flat angles P-C4'-P energy: -110.925 tors. eta vs tors. theta energy: -198.138 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2417.372550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.372550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.180017 (E_RNA) where: Base-Base interactions energy: -1679.054 where: short stacking energy: -721.650 Base-Backbone interact. energy: -0.616 local terms energy: -738.510719 where: bonds (distance) C4'-P energy: -145.312 bonds (distance) P-C4' energy: -149.415 flat angles C4'-P-C4' energy: -165.303 flat angles P-C4'-P energy: -101.696 tors. eta vs tors. theta energy: -176.785 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2274.037466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.037466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.742705 (E_RNA) where: Base-Base interactions energy: -1569.926 where: short stacking energy: -682.199 Base-Backbone interact. energy: -1.593 local terms energy: -703.223603 where: bonds (distance) C4'-P energy: -111.477 bonds (distance) P-C4' energy: -158.616 flat angles C4'-P-C4' energy: -164.054 flat angles P-C4'-P energy: -99.343 tors. eta vs tors. theta energy: -169.733 Dist. restrs. and SS energy: 0.705 (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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1918.585524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.585524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.043297 (E_RNA) where: Base-Base interactions energy: -1262.921 where: short stacking energy: -570.751 Base-Backbone interact. energy: 1.009 local terms energy: -657.131112 where: bonds (distance) C4'-P energy: -122.572 bonds (distance) P-C4' energy: -137.333 flat angles C4'-P-C4' energy: -165.854 flat angles P-C4'-P energy: -97.976 tors. eta vs tors. theta energy: -133.397 Dist. restrs. and SS energy: 0.458 (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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1824.556201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.556201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.373787 (E_RNA) where: Base-Base interactions energy: -1196.995 where: short stacking energy: -527.407 Base-Backbone interact. energy: 1.495 local terms energy: -629.873262 where: bonds (distance) C4'-P energy: -137.588 bonds (distance) P-C4' energy: -142.787 flat angles C4'-P-C4' energy: -138.339 flat angles P-C4'-P energy: -91.027 tors. eta vs tors. theta energy: -120.132 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1650.756571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.756571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.300367 (E_RNA) where: Base-Base interactions energy: -1102.028 where: short stacking energy: -495.960 Base-Backbone interact. energy: 0.204 local terms energy: -550.476573 where: bonds (distance) C4'-P energy: -107.721 bonds (distance) P-C4' energy: -129.331 flat angles C4'-P-C4' energy: -137.771 flat angles P-C4'-P energy: -88.504 tors. eta vs tors. theta energy: -87.149 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1287.402095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.402095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.885192 (E_RNA) where: Base-Base interactions energy: -792.971 where: short stacking energy: -383.657 Base-Backbone interact. energy: -1.021 local terms energy: -493.892499 where: bonds (distance) C4'-P energy: -116.336 bonds (distance) P-C4' energy: -114.991 flat angles C4'-P-C4' energy: -137.373 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2956.395485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.395485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.984718 (E_RNA) where: Base-Base interactions energy: -2062.035 where: short stacking energy: -889.809 Base-Backbone interact. energy: -3.537 local terms energy: -891.412634 where: bonds (distance) C4'-P energy: -157.015 bonds (distance) P-C4' energy: -177.269 flat angles C4'-P-C4' energy: -186.862 flat angles P-C4'-P energy: -124.367 tors. eta vs tors. theta energy: -245.899 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2902.373602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.373602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.928459 (E_RNA) where: Base-Base interactions energy: -2021.669 where: short stacking energy: -894.152 Base-Backbone interact. energy: -5.002 local terms energy: -876.257724 where: bonds (distance) C4'-P energy: -155.387 bonds (distance) P-C4' energy: -160.454 flat angles C4'-P-C4' energy: -192.721 flat angles P-C4'-P energy: -126.369 tors. eta vs tors. theta energy: -241.327 Dist. restrs. and SS energy: 0.555 (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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2869.123613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.123613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.548298 (E_RNA) where: Base-Base interactions energy: -2006.807 where: short stacking energy: -849.374 Base-Backbone interact. energy: -2.277 local terms energy: -860.464359 where: bonds (distance) C4'-P energy: -146.535 bonds (distance) P-C4' energy: -152.385 flat angles C4'-P-C4' energy: -192.999 flat angles P-C4'-P energy: -121.174 tors. eta vs tors. theta energy: -247.371 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2584.529526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.529526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.769684 (E_RNA) where: Base-Base interactions energy: -1784.825 where: short stacking energy: -762.718 Base-Backbone interact. energy: -0.709 local terms energy: -799.236216 where: bonds (distance) C4'-P energy: -151.286 bonds (distance) P-C4' energy: -158.459 flat angles C4'-P-C4' energy: -162.758 flat angles P-C4'-P energy: -128.051 tors. eta vs tors. theta energy: -198.682 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2442.727268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.727268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.386919 (E_RNA) where: Base-Base interactions energy: -1678.731 where: short stacking energy: -731.784 Base-Backbone interact. energy: -1.211 local terms energy: -763.444739 where: bonds (distance) C4'-P energy: -156.914 bonds (distance) P-C4' energy: -144.703 flat angles C4'-P-C4' energy: -165.576 flat angles P-C4'-P energy: -89.782 tors. eta vs tors. theta energy: -206.470 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2285.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.838757 (E_RNA) where: Base-Base interactions energy: -1527.634 where: short stacking energy: -692.786 Base-Backbone interact. energy: -1.421 local terms energy: -757.783664 where: bonds (distance) C4'-P energy: -149.100 bonds (distance) P-C4' energy: -160.751 flat angles C4'-P-C4' energy: -159.246 flat angles P-C4'-P energy: -105.771 tors. eta vs tors. theta energy: -182.915 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1947.958497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.958497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.136582 (E_RNA) where: Base-Base interactions energy: -1283.528 where: short stacking energy: -578.084 Base-Backbone interact. energy: -4.234 local terms energy: -661.374854 where: bonds (distance) C4'-P energy: -152.089 bonds (distance) P-C4' energy: -146.340 flat angles C4'-P-C4' energy: -146.531 flat angles P-C4'-P energy: -84.091 tors. eta vs tors. theta energy: -132.324 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1816.138019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.138019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.334482 (E_RNA) where: Base-Base interactions energy: -1174.500 where: short stacking energy: -566.882 Base-Backbone interact. energy: 0.215 local terms energy: -643.049569 where: bonds (distance) C4'-P energy: -123.408 bonds (distance) P-C4' energy: -145.202 flat angles C4'-P-C4' energy: -157.602 flat angles P-C4'-P energy: -85.988 tors. eta vs tors. theta energy: -130.849 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1664.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.845799 (E_RNA) where: Base-Base interactions energy: -1096.671 where: short stacking energy: -492.259 Base-Backbone interact. energy: 0.595 local terms energy: -568.770617 where: bonds (distance) C4'-P energy: -123.194 bonds (distance) P-C4' energy: -119.850 flat angles C4'-P-C4' energy: -144.984 flat angles P-C4'-P energy: -78.802 tors. eta vs tors. theta energy: -101.940 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1283.382434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.382434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.121953 (E_RNA) where: Base-Base interactions energy: -756.484 where: short stacking energy: -356.317 Base-Backbone interact. energy: -2.936 local terms energy: -524.701760 where: bonds (distance) C4'-P energy: -121.308 bonds (distance) P-C4' energy: -135.712 flat angles C4'-P-C4' energy: -130.502 flat angles P-C4'-P energy: -82.689 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.740 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2964.101950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.101950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.608342 (E_RNA) where: Base-Base interactions energy: -2072.423 where: short stacking energy: -888.242 Base-Backbone interact. energy: -1.558 local terms energy: -890.627023 where: bonds (distance) C4'-P energy: -167.182 bonds (distance) P-C4' energy: -173.139 flat angles C4'-P-C4' energy: -190.691 flat angles P-C4'-P energy: -117.109 tors. eta vs tors. theta energy: -242.506 Dist. restrs. and SS energy: 0.506 (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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2866.519595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.519595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.856528 (E_RNA) where: Base-Base interactions energy: -1993.788 where: short stacking energy: -863.104 Base-Backbone interact. energy: -5.805 local terms energy: -867.263555 where: bonds (distance) C4'-P energy: -158.260 bonds (distance) P-C4' energy: -162.148 flat angles C4'-P-C4' energy: -182.769 flat angles P-C4'-P energy: -122.003 tors. eta vs tors. theta energy: -242.082 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2803.955831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.955831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.303737 (E_RNA) where: Base-Base interactions energy: -1950.891 where: short stacking energy: -840.353 Base-Backbone interact. energy: -1.029 local terms energy: -852.383984 where: bonds (distance) C4'-P energy: -166.768 bonds (distance) P-C4' energy: -151.565 flat angles C4'-P-C4' energy: -177.874 flat angles P-C4'-P energy: -124.873 tors. eta vs tors. theta energy: -231.305 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2607.799525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.799525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.168351 (E_RNA) where: Base-Base interactions energy: -1828.657 where: short stacking energy: -771.364 Base-Backbone interact. energy: -1.629 local terms energy: -777.882327 where: bonds (distance) C4'-P energy: -156.453 bonds (distance) P-C4' energy: -138.144 flat angles C4'-P-C4' energy: -186.166 flat angles P-C4'-P energy: -99.344 tors. eta vs tors. theta energy: -197.775 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2470.802220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.802220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.170359 (E_RNA) where: Base-Base interactions energy: -1698.228 where: short stacking energy: -720.238 Base-Backbone interact. energy: 1.370 local terms energy: -774.312669 where: bonds (distance) C4'-P energy: -155.748 bonds (distance) P-C4' energy: -154.526 flat angles C4'-P-C4' energy: -171.035 flat angles P-C4'-P energy: -105.743 tors. eta vs tors. theta energy: -187.261 Dist. restrs. and SS energy: 0.368 (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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2278.594260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.594260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.240571 (E_RNA) where: Base-Base interactions energy: -1546.980 where: short stacking energy: -685.346 Base-Backbone interact. energy: 0.136 local terms energy: -732.397043 where: bonds (distance) C4'-P energy: -137.099 bonds (distance) P-C4' energy: -144.152 flat angles C4'-P-C4' energy: -166.989 flat angles P-C4'-P energy: -91.801 tors. eta vs tors. theta energy: -192.356 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1930.549028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.549028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.259481 (E_RNA) where: Base-Base interactions energy: -1268.683 where: short stacking energy: -591.981 Base-Backbone interact. energy: 0.655 local terms energy: -663.231786 where: bonds (distance) C4'-P energy: -132.156 bonds (distance) P-C4' energy: -153.246 flat angles C4'-P-C4' energy: -143.342 flat angles P-C4'-P energy: -95.716 tors. eta vs tors. theta energy: -138.772 Dist. restrs. and SS energy: 0.710 (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: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1750.823035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.823035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.353230 (E_RNA) where: Base-Base interactions energy: -1186.416 where: short stacking energy: -544.537 Base-Backbone interact. energy: -0.695 local terms energy: -564.241903 where: bonds (distance) C4'-P energy: -119.209 bonds (distance) P-C4' energy: -127.073 flat angles C4'-P-C4' energy: -133.559 flat angles P-C4'-P energy: -72.710 tors. eta vs tors. theta energy: -111.691 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1623.997165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.997165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.866768 (E_RNA) where: Base-Base interactions energy: -1057.611 where: short stacking energy: -455.991 Base-Backbone interact. energy: -1.127 local terms energy: -566.128744 where: bonds (distance) C4'-P energy: -136.352 bonds (distance) P-C4' energy: -136.582 flat angles C4'-P-C4' energy: -137.248 flat angles P-C4'-P energy: -74.794 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1289.601759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.601759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.310955 (E_RNA) where: Base-Base interactions energy: -799.868 where: short stacking energy: -391.736 Base-Backbone interact. energy: -1.193 local terms energy: -490.249990 where: bonds (distance) C4'-P energy: -135.750 bonds (distance) P-C4' energy: -112.977 flat angles C4'-P-C4' energy: -119.417 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2967.546273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.546273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.759185 (E_RNA) where: Base-Base interactions energy: -2063.877 where: short stacking energy: -901.216 Base-Backbone interact. energy: 3.939 local terms energy: -907.821436 where: bonds (distance) C4'-P energy: -159.396 bonds (distance) P-C4' energy: -172.407 flat angles C4'-P-C4' energy: -192.372 flat angles P-C4'-P energy: -133.798 tors. eta vs tors. theta energy: -249.848 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2838.599345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.599345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.745311 (E_RNA) where: Base-Base interactions energy: -1964.652 where: short stacking energy: -847.559 Base-Backbone interact. energy: -2.944 local terms energy: -871.148920 where: bonds (distance) C4'-P energy: -149.703 bonds (distance) P-C4' energy: -160.936 flat angles C4'-P-C4' energy: -185.564 flat angles P-C4'-P energy: -127.682 tors. eta vs tors. theta energy: -247.264 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2821.205651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.205651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.595246 (E_RNA) where: Base-Base interactions energy: -1973.158 where: short stacking energy: -852.988 Base-Backbone interact. energy: -8.852 local terms energy: -839.585596 where: bonds (distance) C4'-P energy: -143.077 bonds (distance) P-C4' energy: -157.256 flat angles C4'-P-C4' energy: -191.565 flat angles P-C4'-P energy: -124.824 tors. eta vs tors. theta energy: -222.863 Dist. restrs. and SS energy: 0.390 (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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2575.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.909603 (E_RNA) where: Base-Base interactions energy: -1800.897 where: short stacking energy: -767.098 Base-Backbone interact. energy: -3.840 local terms energy: -771.172965 where: bonds (distance) C4'-P energy: -155.615 bonds (distance) P-C4' energy: -144.436 flat angles C4'-P-C4' energy: -175.036 flat angles P-C4'-P energy: -99.495 tors. eta vs tors. theta energy: -196.590 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2407.932005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.932005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.774818 (E_RNA) where: Base-Base interactions energy: -1673.797 where: short stacking energy: -718.282 Base-Backbone interact. energy: 1.057 local terms energy: -736.035570 where: bonds (distance) C4'-P energy: -139.436 bonds (distance) P-C4' energy: -155.916 flat angles C4'-P-C4' energy: -157.375 flat angles P-C4'-P energy: -99.861 tors. eta vs tors. theta energy: -183.448 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2271.572059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.572059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.779607 (E_RNA) where: Base-Base interactions energy: -1521.413 where: short stacking energy: -685.733 Base-Backbone interact. energy: -0.879 local terms energy: -750.487850 where: bonds (distance) C4'-P energy: -135.194 bonds (distance) P-C4' energy: -156.781 flat angles C4'-P-C4' energy: -170.304 flat angles P-C4'-P energy: -96.987 tors. eta vs tors. theta energy: -191.222 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1939.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.106307 (E_RNA) where: Base-Base interactions energy: -1282.414 where: short stacking energy: -589.939 Base-Backbone interact. energy: -1.007 local terms energy: -656.684723 where: bonds (distance) C4'-P energy: -138.427 bonds (distance) P-C4' energy: -145.164 flat angles C4'-P-C4' energy: -156.859 flat angles P-C4'-P energy: -79.375 tors. eta vs tors. theta energy: -136.860 Dist. restrs. and SS energy: 0.302 (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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1782.760448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.760448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.469278 (E_RNA) where: Base-Base interactions energy: -1186.279 where: short stacking energy: -536.079 Base-Backbone interact. energy: 5.450 local terms energy: -602.640586 where: bonds (distance) C4'-P energy: -129.239 bonds (distance) P-C4' energy: -130.068 flat angles C4'-P-C4' energy: -155.508 flat angles P-C4'-P energy: -79.105 tors. eta vs tors. theta energy: -108.721 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1657.930642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.930642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.136848 (E_RNA) where: Base-Base interactions energy: -1062.284 where: short stacking energy: -491.360 Base-Backbone interact. energy: -0.174 local terms energy: -596.678718 where: bonds (distance) C4'-P energy: -134.673 bonds (distance) P-C4' energy: -144.061 flat angles C4'-P-C4' energy: -133.825 flat angles P-C4'-P energy: -104.455 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1317.601140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.601140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.672534 (E_RNA) where: Base-Base interactions energy: -828.873 where: short stacking energy: -407.179 Base-Backbone interact. energy: -0.014 local terms energy: -489.786216 where: bonds (distance) C4'-P energy: -119.093 bonds (distance) P-C4' energy: -139.079 flat angles C4'-P-C4' energy: -124.918 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2943.572241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.572241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.736012 (E_RNA) where: Base-Base interactions energy: -2065.236 where: short stacking energy: -899.334 Base-Backbone interact. energy: 2.393 local terms energy: -880.893277 where: bonds (distance) C4'-P energy: -151.342 bonds (distance) P-C4' energy: -169.282 flat angles C4'-P-C4' energy: -199.971 flat angles P-C4'-P energy: -113.528 tors. eta vs tors. theta energy: -246.769 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2857.226099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.226099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.624686 (E_RNA) where: Base-Base interactions energy: -1962.196 where: short stacking energy: -874.659 Base-Backbone interact. energy: 0.398 local terms energy: -895.826255 where: bonds (distance) C4'-P energy: -177.994 bonds (distance) P-C4' energy: -162.441 flat angles C4'-P-C4' energy: -196.497 flat angles P-C4'-P energy: -115.245 tors. eta vs tors. theta energy: -243.650 Dist. restrs. and SS energy: 0.399 (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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2777.516061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.516061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.928013 (E_RNA) where: Base-Base interactions energy: -1913.751 where: short stacking energy: -860.243 Base-Backbone interact. energy: -5.335 local terms energy: -858.841393 where: bonds (distance) C4'-P energy: -162.133 bonds (distance) P-C4' energy: -178.395 flat angles C4'-P-C4' energy: -177.109 flat angles P-C4'-P energy: -112.295 tors. eta vs tors. theta energy: -228.910 Dist. restrs. and SS energy: 0.412 (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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2581.705929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.705929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.938407 (E_RNA) where: Base-Base interactions energy: -1780.403 where: short stacking energy: -779.247 Base-Backbone interact. energy: -2.412 local terms energy: -799.123605 where: bonds (distance) C4'-P energy: -153.423 bonds (distance) P-C4' energy: -162.991 flat angles C4'-P-C4' energy: -176.257 flat angles P-C4'-P energy: -108.596 tors. eta vs tors. theta energy: -197.857 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2387.606089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.606089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.319817 (E_RNA) where: Base-Base interactions energy: -1635.156 where: short stacking energy: -719.157 Base-Backbone interact. energy: -1.190 local terms energy: -751.973779 where: bonds (distance) C4'-P energy: -141.654 bonds (distance) P-C4' energy: -142.982 flat angles C4'-P-C4' energy: -171.824 flat angles P-C4'-P energy: -112.165 tors. eta vs tors. theta energy: -183.348 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2219.228728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.228728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.109591 (E_RNA) where: Base-Base interactions energy: -1503.309 where: short stacking energy: -669.409 Base-Backbone interact. energy: -3.478 local terms energy: -713.322265 where: bonds (distance) C4'-P energy: -157.020 bonds (distance) P-C4' energy: -131.179 flat angles C4'-P-C4' energy: -145.515 flat angles P-C4'-P energy: -120.486 tors. eta vs tors. theta energy: -159.122 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1932.793890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.793890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.134955 (E_RNA) where: Base-Base interactions energy: -1294.852 where: short stacking energy: -594.061 Base-Backbone interact. energy: -0.217 local terms energy: -638.065878 where: bonds (distance) C4'-P energy: -122.421 bonds (distance) P-C4' energy: -129.599 flat angles C4'-P-C4' energy: -144.005 flat angles P-C4'-P energy: -98.705 tors. eta vs tors. theta energy: -143.336 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1695.406135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.406135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.296279 (E_RNA) where: Base-Base interactions energy: -1073.427 where: short stacking energy: -460.677 Base-Backbone interact. energy: -2.077 local terms energy: -620.792159 where: bonds (distance) C4'-P energy: -124.010 bonds (distance) P-C4' energy: -154.491 flat angles C4'-P-C4' energy: -155.012 flat angles P-C4'-P energy: -79.938 tors. eta vs tors. theta energy: -107.340 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1694.098424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.178897 (E_RNA) where: Base-Base interactions energy: -1134.971 where: short stacking energy: -483.029 Base-Backbone interact. energy: 3.825 local terms energy: -564.032712 where: bonds (distance) C4'-P energy: -125.510 bonds (distance) P-C4' energy: -133.400 flat angles C4'-P-C4' energy: -137.234 flat angles P-C4'-P energy: -79.989 tors. eta vs tors. theta energy: -87.899 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1343.533700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.533700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.690245 (E_RNA) where: Base-Base interactions energy: -831.642 where: short stacking energy: -416.567 Base-Backbone interact. energy: 2.960 local terms energy: -516.008369 where: bonds (distance) C4'-P energy: -137.908 bonds (distance) P-C4' energy: -115.187 flat angles C4'-P-C4' energy: -114.016 flat angles P-C4'-P energy: -95.838 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2975.644083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.644083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.139602 (E_RNA) where: Base-Base interactions energy: -2059.781 where: short stacking energy: -877.963 Base-Backbone interact. energy: -4.079 local terms energy: -912.279511 where: bonds (distance) C4'-P energy: -165.945 bonds (distance) P-C4' energy: -175.017 flat angles C4'-P-C4' energy: -189.635 flat angles P-C4'-P energy: -142.201 tors. eta vs tors. theta energy: -239.481 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2870.508109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.508109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.074289 (E_RNA) where: Base-Base interactions energy: -1989.884 where: short stacking energy: -861.381 Base-Backbone interact. energy: -1.662 local terms energy: -879.527939 where: bonds (distance) C4'-P energy: -158.924 bonds (distance) P-C4' energy: -166.617 flat angles C4'-P-C4' energy: -182.972 flat angles P-C4'-P energy: -121.704 tors. eta vs tors. theta energy: -249.311 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2769.762842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.762842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.984734 (E_RNA) where: Base-Base interactions energy: -1935.338 where: short stacking energy: -836.856 Base-Backbone interact. energy: -3.052 local terms energy: -831.594347 where: bonds (distance) C4'-P energy: -156.267 bonds (distance) P-C4' energy: -152.155 flat angles C4'-P-C4' energy: -181.115 flat angles P-C4'-P energy: -113.649 tors. eta vs tors. theta energy: -228.409 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2558.284105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.284105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.497435 (E_RNA) where: Base-Base interactions energy: -1763.595 where: short stacking energy: -743.166 Base-Backbone interact. energy: -4.724 local terms energy: -790.178782 where: bonds (distance) C4'-P energy: -138.410 bonds (distance) P-C4' energy: -157.751 flat angles C4'-P-C4' energy: -178.201 flat angles P-C4'-P energy: -115.658 tors. eta vs tors. theta energy: -200.158 Dist. restrs. and SS energy: 0.213 (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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2419.294119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.294119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.457288 (E_RNA) where: Base-Base interactions energy: -1679.651 where: short stacking energy: -745.835 Base-Backbone interact. energy: -0.829 local terms energy: -738.977534 where: bonds (distance) C4'-P energy: -150.720 bonds (distance) P-C4' energy: -147.315 flat angles C4'-P-C4' energy: -153.508 flat angles P-C4'-P energy: -95.205 tors. eta vs tors. theta energy: -192.231 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2258.770663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.770663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.506097 (E_RNA) where: Base-Base interactions energy: -1514.000 where: short stacking energy: -659.750 Base-Backbone interact. energy: -2.547 local terms energy: -742.959161 where: bonds (distance) C4'-P energy: -166.729 bonds (distance) P-C4' energy: -149.898 flat angles C4'-P-C4' energy: -165.831 flat angles P-C4'-P energy: -104.990 tors. eta vs tors. theta energy: -155.511 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1944.357549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.357549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.217923 (E_RNA) where: Base-Base interactions energy: -1250.828 where: short stacking energy: -587.471 Base-Backbone interact. energy: -1.873 local terms energy: -692.517165 where: bonds (distance) C4'-P energy: -143.129 bonds (distance) P-C4' energy: -142.174 flat angles C4'-P-C4' energy: -164.545 flat angles P-C4'-P energy: -86.737 tors. eta vs tors. theta energy: -155.933 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1785.733816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.733816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.863835 (E_RNA) where: Base-Base interactions energy: -1178.325 where: short stacking energy: -527.289 Base-Backbone interact. energy: -0.731 local terms energy: -607.807552 where: bonds (distance) C4'-P energy: -129.603 bonds (distance) P-C4' energy: -140.597 flat angles C4'-P-C4' energy: -152.293 flat angles P-C4'-P energy: -75.223 tors. eta vs tors. theta energy: -110.092 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1690.974324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.974324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.622018 (E_RNA) where: Base-Base interactions energy: -1128.142 where: short stacking energy: -480.383 Base-Backbone interact. energy: 2.258 local terms energy: -565.737712 where: bonds (distance) C4'-P energy: -132.282 bonds (distance) P-C4' energy: -130.532 flat angles C4'-P-C4' energy: -122.661 flat angles P-C4'-P energy: -81.549 tors. eta vs tors. theta energy: -98.714 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1286.761106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.761106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.763498 (E_RNA) where: Base-Base interactions energy: -785.930 where: short stacking energy: -395.635 Base-Backbone interact. energy: 7.923 local terms energy: -509.757148 where: bonds (distance) C4'-P energy: -138.185 bonds (distance) P-C4' energy: -130.356 flat angles C4'-P-C4' energy: -117.370 flat angles P-C4'-P energy: -68.895 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2943.977285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.977285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.322781 (E_RNA) where: Base-Base interactions energy: -2048.835 where: short stacking energy: -883.325 Base-Backbone interact. energy: -1.977 local terms energy: -893.510847 where: bonds (distance) C4'-P energy: -156.983 bonds (distance) P-C4' energy: -164.199 flat angles C4'-P-C4' energy: -186.330 flat angles P-C4'-P energy: -137.064 tors. eta vs tors. theta energy: -248.936 Dist. restrs. and SS energy: 0.345 (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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2932.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.104238 (E_RNA) where: Base-Base interactions energy: -2018.303 where: short stacking energy: -902.129 Base-Backbone interact. energy: 0.173 local terms energy: -914.974444 where: bonds (distance) C4'-P energy: -166.009 bonds (distance) P-C4' energy: -160.978 flat angles C4'-P-C4' energy: -204.728 flat angles P-C4'-P energy: -133.314 tors. eta vs tors. theta energy: -249.945 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2794.034697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.034697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.040066 (E_RNA) where: Base-Base interactions energy: -1959.543 where: short stacking energy: -859.643 Base-Backbone interact. energy: -4.314 local terms energy: -831.183966 where: bonds (distance) C4'-P energy: -148.189 bonds (distance) P-C4' energy: -163.427 flat angles C4'-P-C4' energy: -172.246 flat angles P-C4'-P energy: -113.921 tors. eta vs tors. theta energy: -233.401 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2584.264144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.264144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.664638 (E_RNA) where: Base-Base interactions energy: -1776.379 where: short stacking energy: -777.159 Base-Backbone interact. energy: 2.833 local terms energy: -811.118970 where: bonds (distance) C4'-P energy: -151.391 bonds (distance) P-C4' energy: -156.933 flat angles C4'-P-C4' energy: -175.870 flat angles P-C4'-P energy: -123.177 tors. eta vs tors. theta energy: -203.748 Dist. restrs. and SS energy: 0.400 (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: 151 Temperature: 1.100000 Total energy: -2452.636268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.636268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.907826 (E_RNA) where: Base-Base interactions energy: -1684.940 where: short stacking energy: -763.417 Base-Backbone interact. energy: 3.903 local terms energy: -771.871534 where: bonds (distance) C4'-P energy: -138.436 bonds (distance) P-C4' energy: -141.980 flat angles C4'-P-C4' energy: -172.497 flat angles P-C4'-P energy: -116.951 tors. eta vs tors. theta energy: -202.008 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2244.351582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.351582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.376638 (E_RNA) where: Base-Base interactions energy: -1516.430 where: short stacking energy: -676.635 Base-Backbone interact. energy: 0.785 local terms energy: -728.732257 where: bonds (distance) C4'-P energy: -142.505 bonds (distance) P-C4' energy: -155.338 flat angles C4'-P-C4' energy: -155.148 flat angles P-C4'-P energy: -89.720 tors. eta vs tors. theta energy: -186.021 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1992.653206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.653206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.200135 (E_RNA) where: Base-Base interactions energy: -1308.964 where: short stacking energy: -618.156 Base-Backbone interact. energy: -2.940 local terms energy: -681.296008 where: bonds (distance) C4'-P energy: -145.579 bonds (distance) P-C4' energy: -150.285 flat angles C4'-P-C4' energy: -147.679 flat angles P-C4'-P energy: -98.107 tors. eta vs tors. theta energy: -139.646 Dist. restrs. and SS energy: 0.547 (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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1775.733330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.733330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.412315 (E_RNA) where: Base-Base interactions energy: -1154.976 where: short stacking energy: -513.700 Base-Backbone interact. energy: -0.078 local terms energy: -621.357381 where: bonds (distance) C4'-P energy: -130.360 bonds (distance) P-C4' energy: -137.679 flat angles C4'-P-C4' energy: -135.646 flat angles P-C4'-P energy: -102.756 tors. eta vs tors. theta energy: -114.915 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1621.253338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.253338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.894939 (E_RNA) where: Base-Base interactions energy: -1081.301 where: short stacking energy: -473.398 Base-Backbone interact. energy: 1.291 local terms energy: -541.885147 where: bonds (distance) C4'-P energy: -111.115 bonds (distance) P-C4' energy: -116.692 flat angles C4'-P-C4' energy: -129.999 flat angles P-C4'-P energy: -100.024 tors. eta vs tors. theta energy: -84.055 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1295.842251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.842251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.087724 (E_RNA) where: Base-Base interactions energy: -794.283 where: short stacking energy: -373.656 Base-Backbone interact. energy: 0.717 local terms energy: -503.521902 where: bonds (distance) C4'-P energy: -144.702 bonds (distance) P-C4' energy: -131.125 flat angles C4'-P-C4' energy: -99.047 flat angles P-C4'-P energy: -80.144 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2965.250019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.250019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.934247 (E_RNA) where: Base-Base interactions energy: -2068.170 where: short stacking energy: -881.877 Base-Backbone interact. energy: -3.723 local terms energy: -894.041251 where: bonds (distance) C4'-P energy: -169.453 bonds (distance) P-C4' energy: -174.199 flat angles C4'-P-C4' energy: -182.058 flat angles P-C4'-P energy: -136.009 tors. eta vs tors. theta energy: -232.322 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2852.354389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.354389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.612230 (E_RNA) where: Base-Base interactions energy: -1952.034 where: short stacking energy: -848.880 Base-Backbone interact. energy: -0.950 local terms energy: -899.628369 where: bonds (distance) C4'-P energy: -160.630 bonds (distance) P-C4' energy: -169.777 flat angles C4'-P-C4' energy: -184.423 flat angles P-C4'-P energy: -136.985 tors. eta vs tors. theta energy: -247.813 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2789.413732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.413732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.709793 (E_RNA) where: Base-Base interactions energy: -1942.134 where: short stacking energy: -842.103 Base-Backbone interact. energy: -2.062 local terms energy: -845.513910 where: bonds (distance) C4'-P energy: -168.204 bonds (distance) P-C4' energy: -147.641 flat angles C4'-P-C4' energy: -174.491 flat angles P-C4'-P energy: -116.563 tors. eta vs tors. theta energy: -238.615 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2576.852528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.852528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.259375 (E_RNA) where: Base-Base interactions energy: -1781.039 where: short stacking energy: -753.898 Base-Backbone interact. energy: -1.296 local terms energy: -794.924627 where: bonds (distance) C4'-P energy: -146.780 bonds (distance) P-C4' energy: -157.336 flat angles C4'-P-C4' energy: -180.816 flat angles P-C4'-P energy: -113.533 tors. eta vs tors. theta energy: -196.459 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2449.247234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.247234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.917928 (E_RNA) where: Base-Base interactions energy: -1660.329 where: short stacking energy: -727.365 Base-Backbone interact. energy: -1.848 local terms energy: -787.740352 where: bonds (distance) C4'-P energy: -132.843 bonds (distance) P-C4' energy: -165.482 flat angles C4'-P-C4' energy: -175.957 flat angles P-C4'-P energy: -117.971 tors. eta vs tors. theta energy: -195.488 Dist. restrs. and SS energy: 0.671 (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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2212.099283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.099283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.701431 (E_RNA) where: Base-Base interactions energy: -1524.867 where: short stacking energy: -664.535 Base-Backbone interact. energy: 5.664 local terms energy: -693.498246 where: bonds (distance) C4'-P energy: -127.155 bonds (distance) P-C4' energy: -155.716 flat angles C4'-P-C4' energy: -156.743 flat angles P-C4'-P energy: -103.669 tors. eta vs tors. theta energy: -150.216 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1952.711404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.711404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.176655 (E_RNA) where: Base-Base interactions energy: -1284.754 where: short stacking energy: -581.711 Base-Backbone interact. energy: -1.132 local terms energy: -667.290648 where: bonds (distance) C4'-P energy: -139.793 bonds (distance) P-C4' energy: -124.794 flat angles C4'-P-C4' energy: -171.687 flat angles P-C4'-P energy: -93.692 tors. eta vs tors. theta energy: -137.323 Dist. restrs. and SS energy: 0.465 (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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1769.966097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.966097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.217468 (E_RNA) where: Base-Base interactions energy: -1159.829 where: short stacking energy: -549.679 Base-Backbone interact. energy: 3.614 local terms energy: -614.002250 where: bonds (distance) C4'-P energy: -123.932 bonds (distance) P-C4' energy: -136.110 flat angles C4'-P-C4' energy: -146.889 flat angles P-C4'-P energy: -81.733 tors. eta vs tors. theta energy: -125.338 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1639.966516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.835705 (E_RNA) where: Base-Base interactions energy: -1061.547 where: short stacking energy: -471.636 Base-Backbone interact. energy: -3.660 local terms energy: -575.628676 where: bonds (distance) C4'-P energy: -116.884 bonds (distance) P-C4' energy: -152.612 flat angles C4'-P-C4' energy: -145.946 flat angles P-C4'-P energy: -73.529 tors. eta vs tors. theta energy: -86.659 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1278.980841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.980841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.492141 (E_RNA) where: Base-Base interactions energy: -807.496 where: short stacking energy: -399.139 Base-Backbone interact. energy: 4.855 local terms energy: -477.851180 where: bonds (distance) C4'-P energy: -142.244 bonds (distance) P-C4' energy: -132.468 flat angles C4'-P-C4' energy: -105.505 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2963.815827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.815827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.012237 (E_RNA) where: Base-Base interactions energy: -2084.890 where: short stacking energy: -879.258 Base-Backbone interact. energy: -0.608 local terms energy: -878.513503 where: bonds (distance) C4'-P energy: -169.712 bonds (distance) P-C4' energy: -171.253 flat angles C4'-P-C4' energy: -184.889 flat angles P-C4'-P energy: -115.796 tors. eta vs tors. theta energy: -236.863 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2824.800337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.800337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.501321 (E_RNA) where: Base-Base interactions energy: -1945.363 where: short stacking energy: -850.603 Base-Backbone interact. energy: -4.969 local terms energy: -875.169660 where: bonds (distance) C4'-P energy: -158.007 bonds (distance) P-C4' energy: -155.024 flat angles C4'-P-C4' energy: -195.200 flat angles P-C4'-P energy: -127.113 tors. eta vs tors. theta energy: -239.825 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2757.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.917334 (E_RNA) where: Base-Base interactions energy: -1873.036 where: short stacking energy: -807.376 Base-Backbone interact. energy: -5.353 local terms energy: -881.528390 where: bonds (distance) C4'-P energy: -156.174 bonds (distance) P-C4' energy: -172.118 flat angles C4'-P-C4' energy: -186.336 flat angles P-C4'-P energy: -132.353 tors. eta vs tors. theta energy: -234.548 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2542.676196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.676196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.303969 (E_RNA) where: Base-Base interactions energy: -1758.200 where: short stacking energy: -755.893 Base-Backbone interact. energy: -5.529 local terms energy: -779.575003 where: bonds (distance) C4'-P energy: -152.530 bonds (distance) P-C4' energy: -158.049 flat angles C4'-P-C4' energy: -153.863 flat angles P-C4'-P energy: -116.339 tors. eta vs tors. theta energy: -198.794 Dist. restrs. and SS energy: 0.628 (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: 153 Temperature: 1.100000 Total energy: -2433.954020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.954020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.804500 (E_RNA) where: Base-Base interactions energy: -1652.990 where: short stacking energy: -724.119 Base-Backbone interact. energy: -0.393 local terms energy: -781.421584 where: bonds (distance) C4'-P energy: -131.885 bonds (distance) P-C4' energy: -160.594 flat angles C4'-P-C4' energy: -178.715 flat angles P-C4'-P energy: -123.432 tors. eta vs tors. theta energy: -186.795 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2269.190788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.190788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.463759 (E_RNA) where: Base-Base interactions energy: -1514.791 where: short stacking energy: -688.015 Base-Backbone interact. energy: -4.846 local terms energy: -750.826410 where: bonds (distance) C4'-P energy: -162.703 bonds (distance) P-C4' energy: -139.703 flat angles C4'-P-C4' energy: -171.792 flat angles P-C4'-P energy: -83.122 tors. eta vs tors. theta energy: -193.506 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1970.762475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.762475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.584079 (E_RNA) where: Base-Base interactions energy: -1283.437 where: short stacking energy: -594.596 Base-Backbone interact. energy: -0.700 local terms energy: -687.447236 where: bonds (distance) C4'-P energy: -147.161 bonds (distance) P-C4' energy: -140.423 flat angles C4'-P-C4' energy: -158.822 flat angles P-C4'-P energy: -97.821 tors. eta vs tors. theta energy: -143.220 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1685.557561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.557561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.942986 (E_RNA) where: Base-Base interactions energy: -1071.150 where: short stacking energy: -489.913 Base-Backbone interact. energy: -2.406 local terms energy: -612.387082 where: bonds (distance) C4'-P energy: -133.219 bonds (distance) P-C4' energy: -152.133 flat angles C4'-P-C4' energy: -151.175 flat angles P-C4'-P energy: -86.493 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1717.246925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.246925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.924347 (E_RNA) where: Base-Base interactions energy: -1138.525 where: short stacking energy: -502.273 Base-Backbone interact. energy: 7.334 local terms energy: -586.733127 where: bonds (distance) C4'-P energy: -127.693 bonds (distance) P-C4' energy: -147.695 flat angles C4'-P-C4' energy: -151.263 flat angles P-C4'-P energy: -69.441 tors. eta vs tors. theta energy: -90.641 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1248.232158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.232158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.872728 (E_RNA) where: Base-Base interactions energy: -790.328 where: short stacking energy: -384.483 Base-Backbone interact. energy: 0.902 local terms energy: -459.445983 where: bonds (distance) C4'-P energy: -144.166 bonds (distance) P-C4' energy: -98.814 flat angles C4'-P-C4' energy: -117.400 flat angles P-C4'-P energy: -66.289 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -3012.372805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.372805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.921885 (E_RNA) where: Base-Base interactions energy: -2121.935 where: short stacking energy: -894.441 Base-Backbone interact. energy: -1.723 local terms energy: -889.263791 where: bonds (distance) C4'-P energy: -165.273 bonds (distance) P-C4' energy: -169.052 flat angles C4'-P-C4' energy: -196.447 flat angles P-C4'-P energy: -118.990 tors. eta vs tors. theta energy: -239.500 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2845.713096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.713096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.998841 (E_RNA) where: Base-Base interactions energy: -1966.599 where: short stacking energy: -864.848 Base-Backbone interact. energy: -0.081 local terms energy: -879.318529 where: bonds (distance) C4'-P energy: -150.679 bonds (distance) P-C4' energy: -157.015 flat angles C4'-P-C4' energy: -195.581 flat angles P-C4'-P energy: -128.768 tors. eta vs tors. theta energy: -247.276 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2754.076648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.076648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.821276 (E_RNA) where: Base-Base interactions energy: -1906.449 where: short stacking energy: -829.849 Base-Backbone interact. energy: 0.691 local terms energy: -849.063296 where: bonds (distance) C4'-P energy: -152.703 bonds (distance) P-C4' energy: -157.196 flat angles C4'-P-C4' energy: -181.933 flat angles P-C4'-P energy: -120.036 tors. eta vs tors. theta energy: -237.196 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2573.507035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.507035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.949717 (E_RNA) where: Base-Base interactions energy: -1784.111 where: short stacking energy: -752.606 Base-Backbone interact. energy: -0.934 local terms energy: -788.905224 where: bonds (distance) C4'-P energy: -147.534 bonds (distance) P-C4' energy: -138.462 flat angles C4'-P-C4' energy: -181.194 flat angles P-C4'-P energy: -121.087 tors. eta vs tors. theta energy: -200.628 Dist. restrs. and SS energy: 0.443 (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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2469.382610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.257804 (E_RNA) where: Base-Base interactions energy: -1679.256 where: short stacking energy: -750.048 Base-Backbone interact. energy: -0.586 local terms energy: -790.416161 where: bonds (distance) C4'-P energy: -143.349 bonds (distance) P-C4' energy: -150.402 flat angles C4'-P-C4' energy: -176.533 flat angles P-C4'-P energy: -113.772 tors. eta vs tors. theta energy: -206.360 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2365.615155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.615155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.054300 (E_RNA) where: Base-Base interactions energy: -1607.897 where: short stacking energy: -697.253 Base-Backbone interact. energy: -3.961 local terms energy: -754.196342 where: bonds (distance) C4'-P energy: -136.917 bonds (distance) P-C4' energy: -155.900 flat angles C4'-P-C4' energy: -174.438 flat angles P-C4'-P energy: -100.293 tors. eta vs tors. theta energy: -186.648 Dist. restrs. and SS energy: 0.439 (S_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: 154 Temperature: 1.200000 Total energy: -1947.008416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.008416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.201070 (E_RNA) where: Base-Base interactions energy: -1272.562 where: short stacking energy: -627.969 Base-Backbone interact. energy: -5.839 local terms energy: -669.799575 where: bonds (distance) C4'-P energy: -148.822 bonds (distance) P-C4' energy: -135.370 flat angles C4'-P-C4' energy: -145.771 flat angles P-C4'-P energy: -96.737 tors. eta vs tors. theta energy: -143.100 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1814.683515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.683515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.459455 (E_RNA) where: Base-Base interactions energy: -1212.506 where: short stacking energy: -552.011 Base-Backbone interact. energy: -1.116 local terms energy: -601.837715 where: bonds (distance) C4'-P energy: -130.417 bonds (distance) P-C4' energy: -133.703 flat angles C4'-P-C4' energy: -134.493 flat angles P-C4'-P energy: -86.923 tors. eta vs tors. theta energy: -116.301 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1743.206054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.206054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.358183 (E_RNA) where: Base-Base interactions energy: -1141.121 where: short stacking energy: -523.152 Base-Backbone interact. energy: 1.744 local terms energy: -604.980702 where: bonds (distance) C4'-P energy: -132.596 bonds (distance) P-C4' energy: -134.238 flat angles C4'-P-C4' energy: -136.224 flat angles P-C4'-P energy: -91.724 tors. eta vs tors. theta energy: -110.198 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1297.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.671611 (E_RNA) where: Base-Base interactions energy: -806.477 where: short stacking energy: -391.264 Base-Backbone interact. energy: -1.861 local terms energy: -490.333404 where: bonds (distance) C4'-P energy: -124.688 bonds (distance) P-C4' energy: -143.501 flat angles C4'-P-C4' energy: -112.871 flat angles P-C4'-P energy: -61.061 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.730 (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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -3008.767510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.767510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.033966 (E_RNA) where: Base-Base interactions energy: -2119.574 where: short stacking energy: -927.321 Base-Backbone interact. energy: -3.655 local terms energy: -885.805559 where: bonds (distance) C4'-P energy: -156.619 bonds (distance) P-C4' energy: -157.486 flat angles C4'-P-C4' energy: -195.597 flat angles P-C4'-P energy: -133.864 tors. eta vs tors. theta energy: -242.239 Dist. restrs. and SS energy: 0.266 (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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2865.191841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.191841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.691966 (E_RNA) where: Base-Base interactions energy: -1994.909 where: short stacking energy: -862.790 Base-Backbone interact. energy: -1.188 local terms energy: -869.595464 where: bonds (distance) C4'-P energy: -154.100 bonds (distance) P-C4' energy: -164.629 flat angles C4'-P-C4' energy: -185.647 flat angles P-C4'-P energy: -116.127 tors. eta vs tors. theta energy: -249.093 Dist. restrs. and SS energy: 0.500 (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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2748.428844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.428844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.422061 (E_RNA) where: Base-Base interactions energy: -1887.746 where: short stacking energy: -824.857 Base-Backbone interact. energy: -3.747 local terms energy: -857.929279 where: bonds (distance) C4'-P energy: -155.345 bonds (distance) P-C4' energy: -148.396 flat angles C4'-P-C4' energy: -188.164 flat angles P-C4'-P energy: -125.771 tors. eta vs tors. theta energy: -240.253 Dist. restrs. and SS energy: 0.993 (S_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: 155 Temperature: 1.050000 Total energy: -2510.736046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.736046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.396875 (E_RNA) where: Base-Base interactions energy: -1713.870 where: short stacking energy: -724.349 Base-Backbone interact. energy: -4.922 local terms energy: -792.604942 where: bonds (distance) C4'-P energy: -152.484 bonds (distance) P-C4' energy: -149.487 flat angles C4'-P-C4' energy: -177.148 flat angles P-C4'-P energy: -123.269 tors. eta vs tors. theta energy: -190.217 Dist. restrs. and SS energy: 0.661 (S_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: 155 Temperature: 1.100000 Total energy: -2479.621556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.621556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.499007 (E_RNA) where: Base-Base interactions energy: -1715.367 where: short stacking energy: -743.554 Base-Backbone interact. energy: -2.324 local terms energy: -762.807997 where: bonds (distance) C4'-P energy: -152.475 bonds (distance) P-C4' energy: -159.769 flat angles C4'-P-C4' energy: -154.249 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -201.162 Dist. restrs. and SS energy: 0.877 (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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2441.457859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.457859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.932848 (E_RNA) where: Base-Base interactions energy: -1668.339 where: short stacking energy: -753.877 Base-Backbone interact. energy: -1.801 local terms energy: -771.792638 where: bonds (distance) C4'-P energy: -145.079 bonds (distance) P-C4' energy: -155.309 flat angles C4'-P-C4' energy: -160.855 flat angles P-C4'-P energy: -107.487 tors. eta vs tors. theta energy: -203.063 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1974.420689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.420689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.200944 (E_RNA) where: Base-Base interactions energy: -1313.466 where: short stacking energy: -583.570 Base-Backbone interact. energy: -0.344 local terms energy: -661.391054 where: bonds (distance) C4'-P energy: -146.691 bonds (distance) P-C4' energy: -140.424 flat angles C4'-P-C4' energy: -151.719 flat angles P-C4'-P energy: -86.239 tors. eta vs tors. theta energy: -136.319 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1853.778600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.778600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.000916 (E_RNA) where: Base-Base interactions energy: -1217.122 where: short stacking energy: -567.940 Base-Backbone interact. energy: -3.004 local terms energy: -633.874602 where: bonds (distance) C4'-P energy: -131.468 bonds (distance) P-C4' energy: -149.733 flat angles C4'-P-C4' energy: -138.936 flat angles P-C4'-P energy: -75.268 tors. eta vs tors. theta energy: -138.469 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1691.015730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.015730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.961837 (E_RNA) where: Base-Base interactions energy: -1109.768 where: short stacking energy: -499.407 Base-Backbone interact. energy: 0.332 local terms energy: -582.525772 where: bonds (distance) C4'-P energy: -119.126 bonds (distance) P-C4' energy: -129.588 flat angles C4'-P-C4' energy: -139.593 flat angles P-C4'-P energy: -99.276 tors. eta vs tors. theta energy: -94.943 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1233.539608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.539608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.077677 (E_RNA) where: Base-Base interactions energy: -747.462 where: short stacking energy: -350.146 Base-Backbone interact. energy: 3.577 local terms energy: -491.192461 where: bonds (distance) C4'-P energy: -115.660 bonds (distance) P-C4' energy: -129.308 flat angles C4'-P-C4' energy: -118.640 flat angles P-C4'-P energy: -89.853 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.538 (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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2958.941353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.941353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.151457 (E_RNA) where: Base-Base interactions energy: -2055.180 where: short stacking energy: -892.601 Base-Backbone interact. energy: -1.779 local terms energy: -902.192643 where: bonds (distance) C4'-P energy: -166.901 bonds (distance) P-C4' energy: -161.969 flat angles C4'-P-C4' energy: -193.585 flat angles P-C4'-P energy: -132.498 tors. eta vs tors. theta energy: -247.239 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2883.423573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.423573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.902222 (E_RNA) where: Base-Base interactions energy: -2011.120 where: short stacking energy: -888.852 Base-Backbone interact. energy: -0.890 local terms energy: -871.892593 where: bonds (distance) C4'-P energy: -167.731 bonds (distance) P-C4' energy: -162.330 flat angles C4'-P-C4' energy: -173.587 flat angles P-C4'-P energy: -125.008 tors. eta vs tors. theta energy: -243.236 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2759.423197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.423197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.003989 (E_RNA) where: Base-Base interactions energy: -1913.542 where: short stacking energy: -831.402 Base-Backbone interact. energy: -0.478 local terms energy: -845.984481 where: bonds (distance) C4'-P energy: -155.715 bonds (distance) P-C4' energy: -150.534 flat angles C4'-P-C4' energy: -172.555 flat angles P-C4'-P energy: -127.125 tors. eta vs tors. theta energy: -240.056 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2580.305223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.305223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.036950 (E_RNA) where: Base-Base interactions energy: -1762.486 where: short stacking energy: -765.241 Base-Backbone interact. energy: -1.260 local terms energy: -817.290673 where: bonds (distance) C4'-P energy: -157.068 bonds (distance) P-C4' energy: -170.512 flat angles C4'-P-C4' energy: -167.864 flat angles P-C4'-P energy: -129.019 tors. eta vs tors. theta energy: -192.827 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2486.368830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.368830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.978847 (E_RNA) where: Base-Base interactions energy: -1717.281 where: short stacking energy: -727.142 Base-Backbone interact. energy: -3.135 local terms energy: -766.562493 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -155.402 flat angles C4'-P-C4' energy: -164.227 flat angles P-C4'-P energy: -120.164 tors. eta vs tors. theta energy: -191.420 Dist. restrs. and SS energy: 0.610 (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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2410.530467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.530467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.965580 (E_RNA) where: Base-Base interactions energy: -1649.468 where: short stacking energy: -732.483 Base-Backbone interact. energy: -4.835 local terms energy: -756.662102 where: bonds (distance) C4'-P energy: -144.986 bonds (distance) P-C4' energy: -158.007 flat angles C4'-P-C4' energy: -152.551 flat angles P-C4'-P energy: -108.433 tors. eta vs tors. theta energy: -192.685 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1923.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.890747 (E_RNA) where: Base-Base interactions energy: -1268.501 where: short stacking energy: -599.017 Base-Backbone interact. energy: -0.733 local terms energy: -655.656452 where: bonds (distance) C4'-P energy: -127.519 bonds (distance) P-C4' energy: -120.985 flat angles C4'-P-C4' energy: -158.260 flat angles P-C4'-P energy: -103.459 tors. eta vs tors. theta energy: -145.435 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1837.338124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.338124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.259842 (E_RNA) where: Base-Base interactions energy: -1212.771 where: short stacking energy: -556.021 Base-Backbone interact. energy: -2.502 local terms energy: -622.986991 where: bonds (distance) C4'-P energy: -135.164 bonds (distance) P-C4' energy: -147.102 flat angles C4'-P-C4' energy: -136.672 flat angles P-C4'-P energy: -82.639 tors. eta vs tors. theta energy: -121.411 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1673.742354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.742354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.571275 (E_RNA) where: Base-Base interactions energy: -1095.389 where: short stacking energy: -487.125 Base-Backbone interact. energy: 0.808 local terms energy: -579.989581 where: bonds (distance) C4'-P energy: -119.145 bonds (distance) P-C4' energy: -141.153 flat angles C4'-P-C4' energy: -137.744 flat angles P-C4'-P energy: -88.336 tors. eta vs tors. theta energy: -93.611 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1222.260501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.260501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.586412 (E_RNA) where: Base-Base interactions energy: -744.176 where: short stacking energy: -391.367 Base-Backbone interact. energy: 0.639 local terms energy: -479.049189 where: bonds (distance) C4'-P energy: -107.688 bonds (distance) P-C4' energy: -108.633 flat angles C4'-P-C4' energy: -136.155 flat angles P-C4'-P energy: -80.842 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2951.281034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.281034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.532389 (E_RNA) where: Base-Base interactions energy: -2048.197 where: short stacking energy: -892.647 Base-Backbone interact. energy: -4.640 local terms energy: -898.694982 where: bonds (distance) C4'-P energy: -168.852 bonds (distance) P-C4' energy: -175.417 flat angles C4'-P-C4' energy: -188.450 flat angles P-C4'-P energy: -125.995 tors. eta vs tors. theta energy: -239.981 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2902.305921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.305921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.376749 (E_RNA) where: Base-Base interactions energy: -2017.051 where: short stacking energy: -878.334 Base-Backbone interact. energy: -2.015 local terms energy: -883.311052 where: bonds (distance) C4'-P energy: -148.889 bonds (distance) P-C4' energy: -167.653 flat angles C4'-P-C4' energy: -197.092 flat angles P-C4'-P energy: -118.195 tors. eta vs tors. theta energy: -251.482 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2758.406994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.406994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.986502 (E_RNA) where: Base-Base interactions energy: -1910.928 where: short stacking energy: -828.007 Base-Backbone interact. energy: -1.765 local terms energy: -846.292865 where: bonds (distance) C4'-P energy: -163.498 bonds (distance) P-C4' energy: -155.957 flat angles C4'-P-C4' energy: -180.047 flat angles P-C4'-P energy: -117.452 tors. eta vs tors. theta energy: -229.338 Dist. restrs. and SS energy: 0.580 (S_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: 157 Temperature: 1.050000 Total energy: -2587.148346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.148346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.748296 (E_RNA) where: Base-Base interactions energy: -1797.995 where: short stacking energy: -752.167 Base-Backbone interact. energy: -3.053 local terms energy: -786.699586 where: bonds (distance) C4'-P energy: -141.736 bonds (distance) P-C4' energy: -156.176 flat angles C4'-P-C4' energy: -168.274 flat angles P-C4'-P energy: -124.924 tors. eta vs tors. theta energy: -195.590 Dist. restrs. and SS energy: 0.600 (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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2473.170491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.170491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.557337 (E_RNA) where: Base-Base interactions energy: -1717.782 where: short stacking energy: -733.723 Base-Backbone interact. energy: 3.558 local terms energy: -759.333566 where: bonds (distance) C4'-P energy: -159.886 bonds (distance) P-C4' energy: -142.468 flat angles C4'-P-C4' energy: -159.436 flat angles P-C4'-P energy: -109.402 tors. eta vs tors. theta energy: -188.143 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2364.668089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.668089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.377050 (E_RNA) where: Base-Base interactions energy: -1616.645 where: short stacking energy: -710.054 Base-Backbone interact. energy: -2.385 local terms energy: -746.347686 where: bonds (distance) C4'-P energy: -144.587 bonds (distance) P-C4' energy: -153.457 flat angles C4'-P-C4' energy: -156.747 flat angles P-C4'-P energy: -96.028 tors. eta vs tors. theta energy: -195.528 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1866.835695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.835695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.304656 (E_RNA) where: Base-Base interactions energy: -1211.448 where: short stacking energy: -562.548 Base-Backbone interact. energy: 1.305 local terms energy: -657.162397 where: bonds (distance) C4'-P energy: -146.987 bonds (distance) P-C4' energy: -152.005 flat angles C4'-P-C4' energy: -138.362 flat angles P-C4'-P energy: -103.922 tors. eta vs tors. theta energy: -115.887 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1823.478286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.478286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.294645 (E_RNA) where: Base-Base interactions energy: -1215.379 where: short stacking energy: -530.703 Base-Backbone interact. energy: -5.389 local terms energy: -603.526224 where: bonds (distance) C4'-P energy: -120.155 bonds (distance) P-C4' energy: -152.175 flat angles C4'-P-C4' energy: -134.125 flat angles P-C4'-P energy: -92.067 tors. eta vs tors. theta energy: -105.005 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1586.579283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.579283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.643422 (E_RNA) where: Base-Base interactions energy: -1025.556 where: short stacking energy: -472.719 Base-Backbone interact. energy: -4.103 local terms energy: -557.983813 where: bonds (distance) C4'-P energy: -114.888 bonds (distance) P-C4' energy: -130.350 flat angles C4'-P-C4' energy: -145.457 flat angles P-C4'-P energy: -74.794 tors. eta vs tors. theta energy: -92.494 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1178.563677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.563677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.545937 (E_RNA) where: Base-Base interactions energy: -748.629 where: short stacking energy: -367.132 Base-Backbone interact. energy: 5.625 local terms energy: -436.542480 where: bonds (distance) C4'-P energy: -146.768 bonds (distance) P-C4' energy: -111.329 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -62.543 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2985.528290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.528290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.898891 (E_RNA) where: Base-Base interactions energy: -2095.446 where: short stacking energy: -889.390 Base-Backbone interact. energy: -3.555 local terms energy: -886.897914 where: bonds (distance) C4'-P energy: -177.232 bonds (distance) P-C4' energy: -163.699 flat angles C4'-P-C4' energy: -186.849 flat angles P-C4'-P energy: -122.114 tors. eta vs tors. theta energy: -237.004 Dist. restrs. and SS energy: 0.371 (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: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2894.344817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.344817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.717681 (E_RNA) where: Base-Base interactions energy: -2035.220 where: short stacking energy: -874.714 Base-Backbone interact. energy: -2.985 local terms energy: -856.512434 where: bonds (distance) C4'-P energy: -157.131 bonds (distance) P-C4' energy: -156.089 flat angles C4'-P-C4' energy: -186.116 flat angles P-C4'-P energy: -117.195 tors. eta vs tors. theta energy: -239.981 Dist. restrs. and SS energy: 0.373 (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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2770.759499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.759499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.478877 (E_RNA) where: Base-Base interactions energy: -1919.413 where: short stacking energy: -847.914 Base-Backbone interact. energy: -2.321 local terms energy: -849.745165 where: bonds (distance) C4'-P energy: -156.642 bonds (distance) P-C4' energy: -156.302 flat angles C4'-P-C4' energy: -175.584 flat angles P-C4'-P energy: -124.009 tors. eta vs tors. theta energy: -237.208 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2566.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.487722 (E_RNA) where: Base-Base interactions energy: -1778.661 where: short stacking energy: -723.565 Base-Backbone interact. energy: -2.991 local terms energy: -784.835620 where: bonds (distance) C4'-P energy: -146.176 bonds (distance) P-C4' energy: -162.402 flat angles C4'-P-C4' energy: -168.950 flat angles P-C4'-P energy: -117.660 tors. eta vs tors. theta energy: -189.648 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2408.825190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.825190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.048532 (E_RNA) where: Base-Base interactions energy: -1678.311 where: short stacking energy: -695.598 Base-Backbone interact. energy: -0.958 local terms energy: -729.779936 where: bonds (distance) C4'-P energy: -146.731 bonds (distance) P-C4' energy: -141.440 flat angles C4'-P-C4' energy: -164.107 flat angles P-C4'-P energy: -104.933 tors. eta vs tors. theta energy: -172.569 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2368.497928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.497928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.291852 (E_RNA) where: Base-Base interactions energy: -1602.874 where: short stacking energy: -704.562 Base-Backbone interact. energy: -0.361 local terms energy: -766.056628 where: bonds (distance) C4'-P energy: -155.180 bonds (distance) P-C4' energy: -137.363 flat angles C4'-P-C4' energy: -175.311 flat angles P-C4'-P energy: -102.826 tors. eta vs tors. theta energy: -195.377 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1963.024288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.024288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.154214 (E_RNA) where: Base-Base interactions energy: -1314.517 where: short stacking energy: -608.110 Base-Backbone interact. energy: -2.220 local terms energy: -647.417393 where: bonds (distance) C4'-P energy: -114.617 bonds (distance) P-C4' energy: -145.702 flat angles C4'-P-C4' energy: -153.229 flat angles P-C4'-P energy: -85.517 tors. eta vs tors. theta energy: -148.351 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1867.378857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.378857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.722789 (E_RNA) where: Base-Base interactions energy: -1244.990 where: short stacking energy: -583.696 Base-Backbone interact. energy: -3.590 local terms energy: -619.142917 where: bonds (distance) C4'-P energy: -128.466 bonds (distance) P-C4' energy: -144.486 flat angles C4'-P-C4' energy: -132.550 flat angles P-C4'-P energy: -82.382 tors. eta vs tors. theta energy: -131.258 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1646.506732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.506732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.992787 (E_RNA) where: Base-Base interactions energy: -1081.548 where: short stacking energy: -474.827 Base-Backbone interact. energy: -2.805 local terms energy: -562.639695 where: bonds (distance) C4'-P energy: -123.467 bonds (distance) P-C4' energy: -122.036 flat angles C4'-P-C4' energy: -134.294 flat angles P-C4'-P energy: -93.839 tors. eta vs tors. theta energy: -89.003 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1205.465952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.465952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.175969 (E_RNA) where: Base-Base interactions energy: -700.958 where: short stacking energy: -360.898 Base-Backbone interact. energy: 9.580 local terms energy: -514.798671 where: bonds (distance) C4'-P energy: -118.918 bonds (distance) P-C4' energy: -141.518 flat angles C4'-P-C4' energy: -114.030 flat angles P-C4'-P energy: -74.036 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2971.444203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.444203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.807542 (E_RNA) where: Base-Base interactions energy: -2097.247 where: short stacking energy: -898.295 Base-Backbone interact. energy: -0.012 local terms energy: -874.548163 where: bonds (distance) C4'-P energy: -150.932 bonds (distance) P-C4' energy: -159.740 flat angles C4'-P-C4' energy: -191.999 flat angles P-C4'-P energy: -134.893 tors. eta vs tors. theta energy: -236.984 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2900.602787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.602787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.030323 (E_RNA) where: Base-Base interactions energy: -1988.533 where: short stacking energy: -865.359 Base-Backbone interact. energy: -4.067 local terms energy: -908.429546 where: bonds (distance) C4'-P energy: -166.006 bonds (distance) P-C4' energy: -165.536 flat angles C4'-P-C4' energy: -196.212 flat angles P-C4'-P energy: -121.846 tors. eta vs tors. theta energy: -258.829 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2779.157517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.157517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.773790 (E_RNA) where: Base-Base interactions energy: -1907.295 where: short stacking energy: -829.821 Base-Backbone interact. energy: -4.498 local terms energy: -867.981043 where: bonds (distance) C4'-P energy: -150.349 bonds (distance) P-C4' energy: -157.827 flat angles C4'-P-C4' energy: -186.008 flat angles P-C4'-P energy: -131.419 tors. eta vs tors. theta energy: -242.378 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2567.690098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.690098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.022322 (E_RNA) where: Base-Base interactions energy: -1750.920 where: short stacking energy: -763.636 Base-Backbone interact. energy: -2.076 local terms energy: -815.026781 where: bonds (distance) C4'-P energy: -146.854 bonds (distance) P-C4' energy: -170.752 flat angles C4'-P-C4' energy: -170.504 flat angles P-C4'-P energy: -119.184 tors. eta vs tors. theta energy: -207.733 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2474.252469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.252469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.151043 (E_RNA) where: Base-Base interactions energy: -1694.965 where: short stacking energy: -720.837 Base-Backbone interact. energy: -5.524 local terms energy: -774.662079 where: bonds (distance) C4'-P energy: -150.036 bonds (distance) P-C4' energy: -137.274 flat angles C4'-P-C4' energy: -178.032 flat angles P-C4'-P energy: -111.571 tors. eta vs tors. theta energy: -197.750 Dist. restrs. and SS energy: 0.899 (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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2386.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.208395 (E_RNA) where: Base-Base interactions energy: -1612.494 where: short stacking energy: -722.616 Base-Backbone interact. energy: 0.369 local terms energy: -775.083841 where: bonds (distance) C4'-P energy: -156.115 bonds (distance) P-C4' energy: -145.896 flat angles C4'-P-C4' energy: -160.722 flat angles P-C4'-P energy: -111.581 tors. eta vs tors. theta energy: -200.770 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1968.203296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.203296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.948222 (E_RNA) where: Base-Base interactions energy: -1291.492 where: short stacking energy: -614.662 Base-Backbone interact. energy: 1.228 local terms energy: -678.684626 where: bonds (distance) C4'-P energy: -117.793 bonds (distance) P-C4' energy: -146.779 flat angles C4'-P-C4' energy: -165.136 flat angles P-C4'-P energy: -107.937 tors. eta vs tors. theta energy: -141.040 Dist. restrs. and SS energy: 0.745 (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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1849.884539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.884539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.572189 (E_RNA) where: Base-Base interactions energy: -1200.785 where: short stacking energy: -547.618 Base-Backbone interact. energy: -1.961 local terms energy: -647.825275 where: bonds (distance) C4'-P energy: -141.346 bonds (distance) P-C4' energy: -149.560 flat angles C4'-P-C4' energy: -157.527 flat angles P-C4'-P energy: -84.900 tors. eta vs tors. theta energy: -114.492 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1670.064862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.064862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.852439 (E_RNA) where: Base-Base interactions energy: -1084.279 where: short stacking energy: -502.379 Base-Backbone interact. energy: 0.961 local terms energy: -587.534239 where: bonds (distance) C4'-P energy: -137.388 bonds (distance) P-C4' energy: -130.530 flat angles C4'-P-C4' energy: -144.278 flat angles P-C4'-P energy: -81.486 tors. eta vs tors. theta energy: -93.852 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1204.312661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.312661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.395224 (E_RNA) where: Base-Base interactions energy: -702.833 where: short stacking energy: -355.967 Base-Backbone interact. energy: -1.441 local terms energy: -501.120652 where: bonds (distance) C4'-P energy: -117.966 bonds (distance) P-C4' energy: -162.382 flat angles C4'-P-C4' energy: -104.537 flat angles P-C4'-P energy: -83.559 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2952.490820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.490820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.960404 (E_RNA) where: Base-Base interactions energy: -2045.478 where: short stacking energy: -914.516 Base-Backbone interact. energy: -4.050 local terms energy: -903.432919 where: bonds (distance) C4'-P energy: -150.381 bonds (distance) P-C4' energy: -172.050 flat angles C4'-P-C4' energy: -199.684 flat angles P-C4'-P energy: -122.730 tors. eta vs tors. theta energy: -258.587 Dist. restrs. and SS energy: 0.470 (S_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: 160 Temperature: 0.950000 Total energy: -2937.041285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.041285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.597984 (E_RNA) where: Base-Base interactions energy: -2047.518 where: short stacking energy: -879.705 Base-Backbone interact. energy: -2.006 local terms energy: -888.074387 where: bonds (distance) C4'-P energy: -166.676 bonds (distance) P-C4' energy: -177.506 flat angles C4'-P-C4' energy: -184.269 flat angles P-C4'-P energy: -116.923 tors. eta vs tors. theta energy: -242.702 Dist. restrs. and SS energy: 0.557 (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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2770.759080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.759080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.322747 (E_RNA) where: Base-Base interactions energy: -1903.911 where: short stacking energy: -860.086 Base-Backbone interact. energy: 2.991 local terms energy: -870.402577 where: bonds (distance) C4'-P energy: -159.516 bonds (distance) P-C4' energy: -159.396 flat angles C4'-P-C4' energy: -190.689 flat angles P-C4'-P energy: -116.845 tors. eta vs tors. theta energy: -243.956 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2623.804288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.804288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.419031 (E_RNA) where: Base-Base interactions energy: -1818.961 where: short stacking energy: -759.157 Base-Backbone interact. energy: 1.801 local terms energy: -807.259296 where: bonds (distance) C4'-P energy: -152.450 bonds (distance) P-C4' energy: -164.384 flat angles C4'-P-C4' energy: -197.366 flat angles P-C4'-P energy: -96.965 tors. eta vs tors. theta energy: -196.094 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2487.383284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.383284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.606090 (E_RNA) where: Base-Base interactions energy: -1694.498 where: short stacking energy: -723.328 Base-Backbone interact. energy: 1.088 local terms energy: -795.196606 where: bonds (distance) C4'-P energy: -137.765 bonds (distance) P-C4' energy: -161.063 flat angles C4'-P-C4' energy: -164.616 flat angles P-C4'-P energy: -111.589 tors. eta vs tors. theta energy: -220.163 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2430.061576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.061576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.392796 (E_RNA) where: Base-Base interactions energy: -1667.754 where: short stacking energy: -749.020 Base-Backbone interact. energy: -2.064 local terms energy: -760.574529 where: bonds (distance) C4'-P energy: -137.874 bonds (distance) P-C4' energy: -128.623 flat angles C4'-P-C4' energy: -179.863 flat angles P-C4'-P energy: -108.614 tors. eta vs tors. theta energy: -205.601 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2024.934078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.934078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.498464 (E_RNA) where: Base-Base interactions energy: -1333.195 where: short stacking energy: -592.337 Base-Backbone interact. energy: 0.092 local terms energy: -692.396350 where: bonds (distance) C4'-P energy: -139.006 bonds (distance) P-C4' energy: -147.080 flat angles C4'-P-C4' energy: -144.735 flat angles P-C4'-P energy: -115.633 tors. eta vs tors. theta energy: -145.943 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1880.913306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.913306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.201524 (E_RNA) where: Base-Base interactions energy: -1224.687 where: short stacking energy: -543.698 Base-Backbone interact. energy: -4.188 local terms energy: -652.326941 where: bonds (distance) C4'-P energy: -139.741 bonds (distance) P-C4' energy: -130.192 flat angles C4'-P-C4' energy: -161.861 flat angles P-C4'-P energy: -96.513 tors. eta vs tors. theta energy: -124.019 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1689.045470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.045470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.830874 (E_RNA) where: Base-Base interactions energy: -1095.709 where: short stacking energy: -463.900 Base-Backbone interact. energy: 3.469 local terms energy: -597.590803 where: bonds (distance) C4'-P energy: -143.637 bonds (distance) P-C4' energy: -127.661 flat angles C4'-P-C4' energy: -148.227 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -100.854 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1257.172851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.172851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.402810 (E_RNA) where: Base-Base interactions energy: -737.384 where: short stacking energy: -388.709 Base-Backbone interact. energy: -1.242 local terms energy: -519.777180 where: bonds (distance) C4'-P energy: -119.175 bonds (distance) P-C4' energy: -129.204 flat angles C4'-P-C4' energy: -129.246 flat angles P-C4'-P energy: -82.401 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2960.828722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.828722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.294765 (E_RNA) where: Base-Base interactions energy: -2055.094 where: short stacking energy: -887.449 Base-Backbone interact. energy: -3.283 local terms energy: -902.917232 where: bonds (distance) C4'-P energy: -171.196 bonds (distance) P-C4' energy: -161.392 flat angles C4'-P-C4' energy: -198.272 flat angles P-C4'-P energy: -120.912 tors. eta vs tors. theta energy: -251.145 Dist. restrs. and SS energy: 0.466 (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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2893.619988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.619988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.504542 (E_RNA) where: Base-Base interactions energy: -2019.498 where: short stacking energy: -860.019 Base-Backbone interact. energy: -0.661 local terms energy: -874.345941 where: bonds (distance) C4'-P energy: -158.780 bonds (distance) P-C4' energy: -174.087 flat angles C4'-P-C4' energy: -185.972 flat angles P-C4'-P energy: -106.294 tors. eta vs tors. theta energy: -249.213 Dist. restrs. and SS energy: 0.885 (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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2791.581879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.581879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.056186 (E_RNA) where: Base-Base interactions energy: -1908.867 where: short stacking energy: -861.914 Base-Backbone interact. energy: -4.227 local terms energy: -878.962337 where: bonds (distance) C4'-P energy: -148.583 bonds (distance) P-C4' energy: -157.658 flat angles C4'-P-C4' energy: -195.905 flat angles P-C4'-P energy: -139.416 tors. eta vs tors. theta energy: -237.399 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2571.516238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.516238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.140274 (E_RNA) where: Base-Base interactions energy: -1784.661 where: short stacking energy: -783.139 Base-Backbone interact. energy: -2.049 local terms energy: -785.429987 where: bonds (distance) C4'-P energy: -141.733 bonds (distance) P-C4' energy: -156.644 flat angles C4'-P-C4' energy: -168.622 flat angles P-C4'-P energy: -113.724 tors. eta vs tors. theta energy: -204.707 Dist. restrs. and SS energy: 0.624 (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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2473.163568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.163568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.008593 (E_RNA) where: Base-Base interactions energy: -1709.593 where: short stacking energy: -772.076 Base-Backbone interact. energy: 1.399 local terms energy: -765.814787 where: bonds (distance) C4'-P energy: -136.067 bonds (distance) P-C4' energy: -151.671 flat angles C4'-P-C4' energy: -158.678 flat angles P-C4'-P energy: -123.957 tors. eta vs tors. theta energy: -195.442 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2401.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.054332 (E_RNA) where: Base-Base interactions energy: -1654.718 where: short stacking energy: -712.674 Base-Backbone interact. energy: -4.580 local terms energy: -742.755667 where: bonds (distance) C4'-P energy: -158.827 bonds (distance) P-C4' energy: -160.250 flat angles C4'-P-C4' energy: -150.434 flat angles P-C4'-P energy: -88.056 tors. eta vs tors. theta energy: -185.189 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2036.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.571281 (E_RNA) where: Base-Base interactions energy: -1332.806 where: short stacking energy: -629.709 Base-Backbone interact. energy: -0.941 local terms energy: -703.824621 where: bonds (distance) C4'-P energy: -151.821 bonds (distance) P-C4' energy: -143.998 flat angles C4'-P-C4' energy: -144.568 flat angles P-C4'-P energy: -117.255 tors. eta vs tors. theta energy: -146.182 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1805.854355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.854355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.744577 (E_RNA) where: Base-Base interactions energy: -1202.358 where: short stacking energy: -538.942 Base-Backbone interact. energy: -2.437 local terms energy: -601.950333 where: bonds (distance) C4'-P energy: -122.238 bonds (distance) P-C4' energy: -120.555 flat angles C4'-P-C4' energy: -146.223 flat angles P-C4'-P energy: -85.615 tors. eta vs tors. theta energy: -127.319 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1683.203377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.203377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.902691 (E_RNA) where: Base-Base interactions energy: -1103.112 where: short stacking energy: -448.205 Base-Backbone interact. energy: 2.608 local terms energy: -583.398571 where: bonds (distance) C4'-P energy: -127.183 bonds (distance) P-C4' energy: -141.153 flat angles C4'-P-C4' energy: -144.957 flat angles P-C4'-P energy: -83.781 tors. eta vs tors. theta energy: -86.324 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1204.838097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.838097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.735876 (E_RNA) where: Base-Base interactions energy: -724.931 where: short stacking energy: -333.821 Base-Backbone interact. energy: 3.693 local terms energy: -484.497117 where: bonds (distance) C4'-P energy: -110.650 bonds (distance) P-C4' energy: -127.386 flat angles C4'-P-C4' energy: -133.670 flat angles P-C4'-P energy: -72.428 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2970.362553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.362553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.862194 (E_RNA) where: Base-Base interactions energy: -2065.126 where: short stacking energy: -896.146 Base-Backbone interact. energy: -2.949 local terms energy: -902.786440 where: bonds (distance) C4'-P energy: -155.734 bonds (distance) P-C4' energy: -155.133 flat angles C4'-P-C4' energy: -190.896 flat angles P-C4'-P energy: -137.513 tors. eta vs tors. theta energy: -263.510 Dist. restrs. and SS energy: 0.500 (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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2905.118003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.118003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.588120 (E_RNA) where: Base-Base interactions energy: -2021.971 where: short stacking energy: -893.771 Base-Backbone interact. energy: 2.086 local terms energy: -885.702651 where: bonds (distance) C4'-P energy: -155.764 bonds (distance) P-C4' energy: -174.811 flat angles C4'-P-C4' energy: -191.846 flat angles P-C4'-P energy: -124.434 tors. eta vs tors. theta energy: -238.847 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2756.905828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.905828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.054026 (E_RNA) where: Base-Base interactions energy: -1904.416 where: short stacking energy: -819.413 Base-Backbone interact. energy: -2.431 local terms energy: -850.207295 where: bonds (distance) C4'-P energy: -160.454 bonds (distance) P-C4' energy: -170.696 flat angles C4'-P-C4' energy: -182.212 flat angles P-C4'-P energy: -101.638 tors. eta vs tors. theta energy: -235.209 Dist. restrs. and SS energy: 0.148 (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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2551.541848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.541848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.108451 (E_RNA) where: Base-Base interactions energy: -1757.212 where: short stacking energy: -736.775 Base-Backbone interact. energy: -2.428 local terms energy: -792.468732 where: bonds (distance) C4'-P energy: -143.646 bonds (distance) P-C4' energy: -165.772 flat angles C4'-P-C4' energy: -163.495 flat angles P-C4'-P energy: -121.458 tors. eta vs tors. theta energy: -198.098 Dist. restrs. and SS energy: 0.567 (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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2524.995084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.995084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.989430 (E_RNA) where: Base-Base interactions energy: -1734.105 where: short stacking energy: -728.712 Base-Backbone interact. energy: -1.825 local terms energy: -790.058546 where: bonds (distance) C4'-P energy: -151.858 bonds (distance) P-C4' energy: -146.245 flat angles C4'-P-C4' energy: -171.861 flat angles P-C4'-P energy: -118.541 tors. eta vs tors. theta energy: -201.554 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2409.607028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.607028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.605943 (E_RNA) where: Base-Base interactions energy: -1633.366 where: short stacking energy: -712.503 Base-Backbone interact. energy: -5.640 local terms energy: -771.600040 where: bonds (distance) C4'-P energy: -144.902 bonds (distance) P-C4' energy: -141.751 flat angles C4'-P-C4' energy: -174.991 flat angles P-C4'-P energy: -109.409 tors. eta vs tors. theta energy: -200.547 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2023.948988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.948988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.754282 (E_RNA) where: Base-Base interactions energy: -1344.811 where: short stacking energy: -631.171 Base-Backbone interact. energy: 1.591 local terms energy: -681.534290 where: bonds (distance) C4'-P energy: -138.165 bonds (distance) P-C4' energy: -134.198 flat angles C4'-P-C4' energy: -142.869 flat angles P-C4'-P energy: -104.773 tors. eta vs tors. theta energy: -161.530 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1806.689491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.467275 (E_RNA) where: Base-Base interactions energy: -1165.510 where: short stacking energy: -526.406 Base-Backbone interact. energy: -3.347 local terms energy: -638.610357 where: bonds (distance) C4'-P energy: -144.252 bonds (distance) P-C4' energy: -140.289 flat angles C4'-P-C4' energy: -150.563 flat angles P-C4'-P energy: -82.645 tors. eta vs tors. theta energy: -120.862 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1729.266910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.266910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.135393 (E_RNA) where: Base-Base interactions energy: -1128.363 where: short stacking energy: -512.873 Base-Backbone interact. energy: 0.422 local terms energy: -602.193736 where: bonds (distance) C4'-P energy: -119.922 bonds (distance) P-C4' energy: -111.181 flat angles C4'-P-C4' energy: -150.208 flat angles P-C4'-P energy: -98.803 tors. eta vs tors. theta energy: -122.081 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1191.798204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.798204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.436354 (E_RNA) where: Base-Base interactions energy: -690.982 where: short stacking energy: -351.717 Base-Backbone interact. energy: 5.582 local terms energy: -507.036504 where: bonds (distance) C4'-P energy: -132.441 bonds (distance) P-C4' energy: -139.760 flat angles C4'-P-C4' energy: -106.085 flat angles P-C4'-P energy: -85.114 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.638 (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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2969.406159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.406159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.162109 (E_RNA) where: Base-Base interactions energy: -2070.611 where: short stacking energy: -887.198 Base-Backbone interact. energy: -1.409 local terms energy: -898.142271 where: bonds (distance) C4'-P energy: -172.254 bonds (distance) P-C4' energy: -175.451 flat angles C4'-P-C4' energy: -177.116 flat angles P-C4'-P energy: -108.468 tors. eta vs tors. theta energy: -264.853 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2879.020267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.020267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.588551 (E_RNA) where: Base-Base interactions energy: -2001.018 where: short stacking energy: -851.777 Base-Backbone interact. energy: 2.472 local terms energy: -881.041749 where: bonds (distance) C4'-P energy: -162.019 bonds (distance) P-C4' energy: -183.268 flat angles C4'-P-C4' energy: -185.349 flat angles P-C4'-P energy: -130.378 tors. eta vs tors. theta energy: -220.028 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2767.833339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.833339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.159294 (E_RNA) where: Base-Base interactions energy: -1919.029 where: short stacking energy: -829.261 Base-Backbone interact. energy: -4.507 local terms energy: -844.623180 where: bonds (distance) C4'-P energy: -136.985 bonds (distance) P-C4' energy: -163.691 flat angles C4'-P-C4' energy: -189.902 flat angles P-C4'-P energy: -118.553 tors. eta vs tors. theta energy: -235.492 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2609.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.390698 (E_RNA) where: Base-Base interactions energy: -1806.842 where: short stacking energy: -771.175 Base-Backbone interact. energy: -2.313 local terms energy: -801.236039 where: bonds (distance) C4'-P energy: -158.365 bonds (distance) P-C4' energy: -144.866 flat angles C4'-P-C4' energy: -175.815 flat angles P-C4'-P energy: -103.139 tors. eta vs tors. theta energy: -219.051 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2521.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.078121 (E_RNA) where: Base-Base interactions energy: -1760.531 where: short stacking energy: -733.002 Base-Backbone interact. energy: -1.980 local terms energy: -759.568038 where: bonds (distance) C4'-P energy: -132.372 bonds (distance) P-C4' energy: -158.705 flat angles C4'-P-C4' energy: -171.128 flat angles P-C4'-P energy: -98.851 tors. eta vs tors. theta energy: -198.513 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2385.008102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.495271 (E_RNA) where: Base-Base interactions energy: -1634.763 where: short stacking energy: -724.815 Base-Backbone interact. energy: -2.101 local terms energy: -748.631044 where: bonds (distance) C4'-P energy: -137.412 bonds (distance) P-C4' energy: -143.749 flat angles C4'-P-C4' energy: -169.044 flat angles P-C4'-P energy: -106.084 tors. eta vs tors. theta energy: -192.343 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2010.735162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.735162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.649131 (E_RNA) where: Base-Base interactions energy: -1332.581 where: short stacking energy: -635.692 Base-Backbone interact. energy: -3.623 local terms energy: -675.445299 where: bonds (distance) C4'-P energy: -145.207 bonds (distance) P-C4' energy: -127.095 flat angles C4'-P-C4' energy: -159.998 flat angles P-C4'-P energy: -91.828 tors. eta vs tors. theta energy: -151.318 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1784.264450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.264450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.063398 (E_RNA) where: Base-Base interactions energy: -1185.211 where: short stacking energy: -547.156 Base-Backbone interact. energy: -2.123 local terms energy: -597.729669 where: bonds (distance) C4'-P energy: -129.271 bonds (distance) P-C4' energy: -141.929 flat angles C4'-P-C4' energy: -160.836 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -91.909 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1672.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.631065 (E_RNA) where: Base-Base interactions energy: -1095.207 where: short stacking energy: -477.823 Base-Backbone interact. energy: -0.560 local terms energy: -576.864406 where: bonds (distance) C4'-P energy: -133.639 bonds (distance) P-C4' energy: -125.844 flat angles C4'-P-C4' energy: -135.977 flat angles P-C4'-P energy: -86.881 tors. eta vs tors. theta energy: -94.524 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1198.104156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.104156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.348937 (E_RNA) where: Base-Base interactions energy: -676.185 where: short stacking energy: -360.113 Base-Backbone interact. energy: 0.441 local terms energy: -523.605053 where: bonds (distance) C4'-P energy: -142.697 bonds (distance) P-C4' energy: -141.402 flat angles C4'-P-C4' energy: -133.923 flat angles P-C4'-P energy: -64.077 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2919.052244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.052244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.693384 (E_RNA) where: Base-Base interactions energy: -2060.196 where: short stacking energy: -858.386 Base-Backbone interact. energy: -2.704 local terms energy: -856.793801 where: bonds (distance) C4'-P energy: -149.036 bonds (distance) P-C4' energy: -155.528 flat angles C4'-P-C4' energy: -191.054 flat angles P-C4'-P energy: -131.718 tors. eta vs tors. theta energy: -229.459 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2891.779857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.779857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.040931 (E_RNA) where: Base-Base interactions energy: -1986.738 where: short stacking energy: -857.444 Base-Backbone interact. energy: -1.499 local terms energy: -903.803524 where: bonds (distance) C4'-P energy: -159.954 bonds (distance) P-C4' energy: -156.080 flat angles C4'-P-C4' energy: -203.169 flat angles P-C4'-P energy: -136.415 tors. eta vs tors. theta energy: -248.185 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2792.970324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.970324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.509381 (E_RNA) where: Base-Base interactions energy: -1907.287 where: short stacking energy: -837.127 Base-Backbone interact. energy: 3.566 local terms energy: -889.788194 where: bonds (distance) C4'-P energy: -162.822 bonds (distance) P-C4' energy: -168.500 flat angles C4'-P-C4' energy: -190.925 flat angles P-C4'-P energy: -133.413 tors. eta vs tors. theta energy: -234.129 Dist. restrs. and SS energy: 0.539 (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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2580.493782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.493782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.911408 (E_RNA) where: Base-Base interactions energy: -1777.889 where: short stacking energy: -755.141 Base-Backbone interact. energy: -0.009 local terms energy: -803.013779 where: bonds (distance) C4'-P energy: -140.774 bonds (distance) P-C4' energy: -159.063 flat angles C4'-P-C4' energy: -175.624 flat angles P-C4'-P energy: -126.155 tors. eta vs tors. theta energy: -201.398 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2418.736540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.736540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.002164 (E_RNA) where: Base-Base interactions energy: -1663.182 where: short stacking energy: -720.184 Base-Backbone interact. energy: 0.134 local terms energy: -755.954299 where: bonds (distance) C4'-P energy: -131.954 bonds (distance) P-C4' energy: -151.567 flat angles C4'-P-C4' energy: -180.802 flat angles P-C4'-P energy: -96.019 tors. eta vs tors. theta energy: -195.613 Dist. restrs. and SS energy: 0.266 (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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2365.193727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.193727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.971791 (E_RNA) where: Base-Base interactions energy: -1634.209 where: short stacking energy: -707.216 Base-Backbone interact. energy: -0.346 local terms energy: -731.416830 where: bonds (distance) C4'-P energy: -140.582 bonds (distance) P-C4' energy: -154.089 flat angles C4'-P-C4' energy: -148.541 flat angles P-C4'-P energy: -97.235 tors. eta vs tors. theta energy: -190.970 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1974.173163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.173163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.748319 (E_RNA) where: Base-Base interactions energy: -1328.524 where: short stacking energy: -621.340 Base-Backbone interact. energy: -1.545 local terms energy: -644.680095 where: bonds (distance) C4'-P energy: -121.876 bonds (distance) P-C4' energy: -143.076 flat angles C4'-P-C4' energy: -159.811 flat angles P-C4'-P energy: -77.625 tors. eta vs tors. theta energy: -142.292 Dist. restrs. and SS energy: 0.575 (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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1795.685041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.685041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.240763 (E_RNA) where: Base-Base interactions energy: -1182.478 where: short stacking energy: -520.413 Base-Backbone interact. energy: -3.389 local terms energy: -610.373960 where: bonds (distance) C4'-P energy: -135.743 bonds (distance) P-C4' energy: -141.628 flat angles C4'-P-C4' energy: -136.289 flat angles P-C4'-P energy: -89.118 tors. eta vs tors. theta energy: -107.597 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1705.474067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.474067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.637484 (E_RNA) where: Base-Base interactions energy: -1106.239 where: short stacking energy: -546.037 Base-Backbone interact. energy: 1.545 local terms energy: -601.943842 where: bonds (distance) C4'-P energy: -117.719 bonds (distance) P-C4' energy: -134.849 flat angles C4'-P-C4' energy: -143.209 flat angles P-C4'-P energy: -83.437 tors. eta vs tors. theta energy: -122.730 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1240.072155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.072155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.388401 (E_RNA) where: Base-Base interactions energy: -726.876 where: short stacking energy: -376.799 Base-Backbone interact. energy: -0.869 local terms energy: -513.642909 where: bonds (distance) C4'-P energy: -145.615 bonds (distance) P-C4' energy: -125.155 flat angles C4'-P-C4' energy: -121.995 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2947.671579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.671579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.175816 (E_RNA) where: Base-Base interactions energy: -2058.586 where: short stacking energy: -873.865 Base-Backbone interact. energy: 2.299 local terms energy: -891.888875 where: bonds (distance) C4'-P energy: -167.845 bonds (distance) P-C4' energy: -160.422 flat angles C4'-P-C4' energy: -180.946 flat angles P-C4'-P energy: -147.411 tors. eta vs tors. theta energy: -235.264 Dist. restrs. and SS energy: 0.504 (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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2875.809723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.809723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.162701 (E_RNA) where: Base-Base interactions energy: -2005.427 where: short stacking energy: -880.037 Base-Backbone interact. energy: -4.899 local terms energy: -865.837167 where: bonds (distance) C4'-P energy: -155.493 bonds (distance) P-C4' energy: -148.564 flat angles C4'-P-C4' energy: -201.121 flat angles P-C4'-P energy: -121.997 tors. eta vs tors. theta energy: -238.661 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2815.193930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.193930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.077631 (E_RNA) where: Base-Base interactions energy: -1975.258 where: short stacking energy: -858.074 Base-Backbone interact. energy: -0.912 local terms energy: -839.908468 where: bonds (distance) C4'-P energy: -148.397 bonds (distance) P-C4' energy: -156.220 flat angles C4'-P-C4' energy: -186.796 flat angles P-C4'-P energy: -114.677 tors. eta vs tors. theta energy: -233.818 Dist. restrs. and SS energy: 0.884 (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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2619.168225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.168225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.667404 (E_RNA) where: Base-Base interactions energy: -1811.386 where: short stacking energy: -780.758 Base-Backbone interact. energy: -3.982 local terms energy: -804.299322 where: bonds (distance) C4'-P energy: -146.516 bonds (distance) P-C4' energy: -158.343 flat angles C4'-P-C4' energy: -176.746 flat angles P-C4'-P energy: -115.985 tors. eta vs tors. theta energy: -206.709 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2468.487142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.487142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.567240 (E_RNA) where: Base-Base interactions energy: -1687.930 where: short stacking energy: -747.044 Base-Backbone interact. energy: -7.007 local terms energy: -774.630369 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -149.399 flat angles C4'-P-C4' energy: -167.200 flat angles P-C4'-P energy: -106.777 tors. eta vs tors. theta energy: -209.406 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2326.666755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.666755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.164218 (E_RNA) where: Base-Base interactions energy: -1600.571 where: short stacking energy: -689.389 Base-Backbone interact. energy: -1.343 local terms energy: -725.249948 where: bonds (distance) C4'-P energy: -138.077 bonds (distance) P-C4' energy: -155.816 flat angles C4'-P-C4' energy: -165.564 flat angles P-C4'-P energy: -90.946 tors. eta vs tors. theta energy: -174.847 Dist. restrs. and SS energy: 0.497 (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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1967.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.423887 (E_RNA) where: Base-Base interactions energy: -1310.416 where: short stacking energy: -582.936 Base-Backbone interact. energy: -1.047 local terms energy: -656.960806 where: bonds (distance) C4'-P energy: -123.257 bonds (distance) P-C4' energy: -146.609 flat angles C4'-P-C4' energy: -145.700 flat angles P-C4'-P energy: -102.400 tors. eta vs tors. theta energy: -138.995 Dist. restrs. and SS energy: 0.722 (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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1827.794818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.794818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.667971 (E_RNA) where: Base-Base interactions energy: -1207.018 where: short stacking energy: -543.660 Base-Backbone interact. energy: 0.996 local terms energy: -623.645816 where: bonds (distance) C4'-P energy: -155.345 bonds (distance) P-C4' energy: -149.005 flat angles C4'-P-C4' energy: -134.724 flat angles P-C4'-P energy: -83.444 tors. eta vs tors. theta energy: -101.128 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1674.825168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.825168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.672918 (E_RNA) where: Base-Base interactions energy: -1115.823 where: short stacking energy: -520.253 Base-Backbone interact. energy: -2.991 local terms energy: -556.858294 where: bonds (distance) C4'-P energy: -119.056 bonds (distance) P-C4' energy: -127.510 flat angles C4'-P-C4' energy: -131.765 flat angles P-C4'-P energy: -74.737 tors. eta vs tors. theta energy: -103.790 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1270.806839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.806839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.850750 (E_RNA) where: Base-Base interactions energy: -759.657 where: short stacking energy: -383.933 Base-Backbone interact. energy: 5.059 local terms energy: -517.252529 where: bonds (distance) C4'-P energy: -119.386 bonds (distance) P-C4' energy: -132.252 flat angles C4'-P-C4' energy: -140.182 flat angles P-C4'-P energy: -65.500 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2937.291414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.291414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.582439 (E_RNA) where: Base-Base interactions energy: -2070.032 where: short stacking energy: -883.323 Base-Backbone interact. energy: -2.415 local terms energy: -865.135454 where: bonds (distance) C4'-P energy: -176.685 bonds (distance) P-C4' energy: -163.603 flat angles C4'-P-C4' energy: -172.716 flat angles P-C4'-P energy: -122.549 tors. eta vs tors. theta energy: -229.582 Dist. restrs. and SS energy: 0.291 (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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2893.618034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.618034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.235584 (E_RNA) where: Base-Base interactions energy: -2022.504 where: short stacking energy: -867.377 Base-Backbone interact. energy: -0.848 local terms energy: -870.883903 where: bonds (distance) C4'-P energy: -151.785 bonds (distance) P-C4' energy: -167.632 flat angles C4'-P-C4' energy: -189.138 flat angles P-C4'-P energy: -124.552 tors. eta vs tors. theta energy: -237.776 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2755.006706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.006706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.836592 (E_RNA) where: Base-Base interactions energy: -1916.923 where: short stacking energy: -830.878 Base-Backbone interact. energy: -3.968 local terms energy: -834.945255 where: bonds (distance) C4'-P energy: -155.970 bonds (distance) P-C4' energy: -141.791 flat angles C4'-P-C4' energy: -173.918 flat angles P-C4'-P energy: -129.339 tors. eta vs tors. theta energy: -233.927 Dist. restrs. and SS energy: 0.830 (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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2603.767726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.767726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.827145 (E_RNA) where: Base-Base interactions energy: -1846.797 where: short stacking energy: -777.392 Base-Backbone interact. energy: -3.416 local terms energy: -753.614623 where: bonds (distance) C4'-P energy: -134.015 bonds (distance) P-C4' energy: -127.155 flat angles C4'-P-C4' energy: -179.649 flat angles P-C4'-P energy: -104.441 tors. eta vs tors. theta energy: -208.354 Dist. restrs. and SS energy: 0.059 (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: 166 Temperature: 1.100000 Total energy: -2478.364923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.364923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.580538 (E_RNA) where: Base-Base interactions energy: -1745.282 where: short stacking energy: -734.769 Base-Backbone interact. energy: -0.801 local terms energy: -733.497209 where: bonds (distance) C4'-P energy: -137.565 bonds (distance) P-C4' energy: -143.740 flat angles C4'-P-C4' energy: -154.646 flat angles P-C4'-P energy: -100.496 tors. eta vs tors. theta energy: -197.050 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2339.223837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.223837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.905841 (E_RNA) where: Base-Base interactions energy: -1614.173 where: short stacking energy: -702.836 Base-Backbone interact. energy: -1.422 local terms energy: -724.310684 where: bonds (distance) C4'-P energy: -121.645 bonds (distance) P-C4' energy: -151.815 flat angles C4'-P-C4' energy: -170.756 flat angles P-C4'-P energy: -94.457 tors. eta vs tors. theta energy: -185.639 Dist. restrs. and SS energy: 0.682 (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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1997.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.633731 (E_RNA) where: Base-Base interactions energy: -1336.606 where: short stacking energy: -565.124 Base-Backbone interact. energy: 0.081 local terms energy: -662.108007 where: bonds (distance) C4'-P energy: -142.625 bonds (distance) P-C4' energy: -141.973 flat angles C4'-P-C4' energy: -153.708 flat angles P-C4'-P energy: -98.309 tors. eta vs tors. theta energy: -125.493 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1834.369965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.369965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.929119 (E_RNA) where: Base-Base interactions energy: -1238.583 where: short stacking energy: -539.032 Base-Backbone interact. energy: 0.272 local terms energy: -596.617580 where: bonds (distance) C4'-P energy: -98.861 bonds (distance) P-C4' energy: -153.138 flat angles C4'-P-C4' energy: -142.933 flat angles P-C4'-P energy: -95.493 tors. eta vs tors. theta energy: -106.192 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1636.342209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.342209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.088747 (E_RNA) where: Base-Base interactions energy: -1065.893 where: short stacking energy: -490.163 Base-Backbone interact. energy: -1.015 local terms energy: -570.180736 where: bonds (distance) C4'-P energy: -140.940 bonds (distance) P-C4' energy: -111.668 flat angles C4'-P-C4' energy: -143.114 flat angles P-C4'-P energy: -67.459 tors. eta vs tors. theta energy: -107.000 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1235.716995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.612414 (E_RNA) where: Base-Base interactions energy: -722.339 where: short stacking energy: -379.432 Base-Backbone interact. energy: 1.101 local terms energy: -515.374258 where: bonds (distance) C4'-P energy: -124.922 bonds (distance) P-C4' energy: -142.502 flat angles C4'-P-C4' energy: -126.854 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2923.796853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.796853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.974516 (E_RNA) where: Base-Base interactions energy: -2044.085 where: short stacking energy: -894.229 Base-Backbone interact. energy: -2.431 local terms energy: -877.458722 where: bonds (distance) C4'-P energy: -178.921 bonds (distance) P-C4' energy: -149.130 flat angles C4'-P-C4' energy: -185.221 flat angles P-C4'-P energy: -121.096 tors. eta vs tors. theta energy: -243.090 Dist. restrs. and SS energy: 0.178 (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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2860.482090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.482090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.696383 (E_RNA) where: Base-Base interactions energy: -2021.748 where: short stacking energy: -876.152 Base-Backbone interact. energy: -1.398 local terms energy: -837.550126 where: bonds (distance) C4'-P energy: -144.297 bonds (distance) P-C4' energy: -148.995 flat angles C4'-P-C4' energy: -187.016 flat angles P-C4'-P energy: -114.332 tors. eta vs tors. theta energy: -242.911 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2750.097736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.097736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.521366 (E_RNA) where: Base-Base interactions energy: -1895.247 where: short stacking energy: -843.085 Base-Backbone interact. energy: -1.557 local terms energy: -853.717156 where: bonds (distance) C4'-P energy: -141.681 bonds (distance) P-C4' energy: -163.704 flat angles C4'-P-C4' energy: -179.528 flat angles P-C4'-P energy: -127.382 tors. eta vs tors. theta energy: -241.422 Dist. restrs. and SS energy: 0.424 (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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2607.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.047489 (E_RNA) where: Base-Base interactions energy: -1803.357 where: short stacking energy: -755.722 Base-Backbone interact. energy: -0.100 local terms energy: -804.589856 where: bonds (distance) C4'-P energy: -148.519 bonds (distance) P-C4' energy: -153.479 flat angles C4'-P-C4' energy: -177.819 flat angles P-C4'-P energy: -119.301 tors. eta vs tors. theta energy: -205.472 Dist. restrs. and SS energy: 0.263 (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: 167 Temperature: 1.100000 Total energy: -2530.360175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.360175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.104105 (E_RNA) where: Base-Base interactions energy: -1729.330 where: short stacking energy: -769.339 Base-Backbone interact. energy: -1.087 local terms energy: -800.687404 where: bonds (distance) C4'-P energy: -155.645 bonds (distance) P-C4' energy: -137.827 flat angles C4'-P-C4' energy: -181.525 flat angles P-C4'-P energy: -101.143 tors. eta vs tors. theta energy: -224.548 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2379.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.604068 (E_RNA) where: Base-Base interactions energy: -1636.658 where: short stacking energy: -672.518 Base-Backbone interact. energy: -1.783 local terms energy: -741.163679 where: bonds (distance) C4'-P energy: -128.715 bonds (distance) P-C4' energy: -140.160 flat angles C4'-P-C4' energy: -165.909 flat angles P-C4'-P energy: -116.444 tors. eta vs tors. theta energy: -189.935 Dist. restrs. and SS energy: 0.385 (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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2029.901347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.901347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.022370 (E_RNA) where: Base-Base interactions energy: -1368.614 where: short stacking energy: -616.554 Base-Backbone interact. energy: 0.986 local terms energy: -663.394172 where: bonds (distance) C4'-P energy: -123.477 bonds (distance) P-C4' energy: -136.153 flat angles C4'-P-C4' energy: -146.369 flat angles P-C4'-P energy: -91.094 tors. eta vs tors. theta energy: -166.302 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1853.850074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.850074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.455739 (E_RNA) where: Base-Base interactions energy: -1212.448 where: short stacking energy: -548.159 Base-Backbone interact. energy: -1.988 local terms energy: -641.020234 where: bonds (distance) C4'-P energy: -144.218 bonds (distance) P-C4' energy: -140.170 flat angles C4'-P-C4' energy: -143.906 flat angles P-C4'-P energy: -96.214 tors. eta vs tors. theta energy: -116.512 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1682.918686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.918686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.982788 (E_RNA) where: Base-Base interactions energy: -1081.811 where: short stacking energy: -494.197 Base-Backbone interact. energy: 1.770 local terms energy: -603.941425 where: bonds (distance) C4'-P energy: -130.341 bonds (distance) P-C4' energy: -139.367 flat angles C4'-P-C4' energy: -149.153 flat angles P-C4'-P energy: -90.381 tors. eta vs tors. theta energy: -94.700 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1218.155777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.155777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.734888 (E_RNA) where: Base-Base interactions energy: -740.186 where: short stacking energy: -366.646 Base-Backbone interact. energy: 8.156 local terms energy: -486.704829 where: bonds (distance) C4'-P energy: -114.830 bonds (distance) P-C4' energy: -129.326 flat angles C4'-P-C4' energy: -145.270 flat angles P-C4'-P energy: -58.309 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2989.823697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.823697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.705871 (E_RNA) where: Base-Base interactions energy: -2086.031 where: short stacking energy: -884.511 Base-Backbone interact. energy: -2.177 local terms energy: -902.498324 where: bonds (distance) C4'-P energy: -183.144 bonds (distance) P-C4' energy: -159.652 flat angles C4'-P-C4' energy: -186.436 flat angles P-C4'-P energy: -134.103 tors. eta vs tors. theta energy: -239.163 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2867.991574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.991574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.411143 (E_RNA) where: Base-Base interactions energy: -2009.953 where: short stacking energy: -847.534 Base-Backbone interact. energy: -4.134 local terms energy: -854.324015 where: bonds (distance) C4'-P energy: -159.166 bonds (distance) P-C4' energy: -134.674 flat angles C4'-P-C4' energy: -193.312 flat angles P-C4'-P energy: -130.413 tors. eta vs tors. theta energy: -236.760 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2791.658705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.658705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.217682 (E_RNA) where: Base-Base interactions energy: -1933.707 where: short stacking energy: -868.469 Base-Backbone interact. energy: -4.568 local terms energy: -853.942597 where: bonds (distance) C4'-P energy: -139.078 bonds (distance) P-C4' energy: -150.738 flat angles C4'-P-C4' energy: -185.874 flat angles P-C4'-P energy: -130.506 tors. eta vs tors. theta energy: -247.748 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2633.170819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.170819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.509732 (E_RNA) where: Base-Base interactions energy: -1829.834 where: short stacking energy: -796.427 Base-Backbone interact. energy: -1.065 local terms energy: -802.610673 where: bonds (distance) C4'-P energy: -135.779 bonds (distance) P-C4' energy: -157.248 flat angles C4'-P-C4' energy: -178.736 flat angles P-C4'-P energy: -115.388 tors. eta vs tors. theta energy: -215.461 Dist. restrs. and SS energy: 0.339 (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: 168 Temperature: 1.100000 Total energy: -2576.882468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.882468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.362779 (E_RNA) where: Base-Base interactions energy: -1775.209 where: short stacking energy: -748.874 Base-Backbone interact. energy: 0.138 local terms energy: -802.291747 where: bonds (distance) C4'-P energy: -163.202 bonds (distance) P-C4' energy: -154.202 flat angles C4'-P-C4' energy: -178.684 flat angles P-C4'-P energy: -97.586 tors. eta vs tors. theta energy: -208.618 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2354.446058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.446058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.983626 (E_RNA) where: Base-Base interactions energy: -1602.079 where: short stacking energy: -688.181 Base-Backbone interact. energy: -0.778 local terms energy: -752.126469 where: bonds (distance) C4'-P energy: -137.865 bonds (distance) P-C4' energy: -157.103 flat angles C4'-P-C4' energy: -158.881 flat angles P-C4'-P energy: -114.851 tors. eta vs tors. theta energy: -183.427 Dist. restrs. and SS energy: 0.538 (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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2005.431955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.779119 (E_RNA) where: Base-Base interactions energy: -1337.389 where: short stacking energy: -585.185 Base-Backbone interact. energy: 5.055 local terms energy: -673.444858 where: bonds (distance) C4'-P energy: -137.912 bonds (distance) P-C4' energy: -155.100 flat angles C4'-P-C4' energy: -153.419 flat angles P-C4'-P energy: -81.637 tors. eta vs tors. theta energy: -145.376 Dist. restrs. and SS energy: 0.347 (S_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: 168 Temperature: 1.250000 Total energy: -1757.878912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.878912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.231119 (E_RNA) where: Base-Base interactions energy: -1177.938 where: short stacking energy: -529.886 Base-Backbone interact. energy: -0.725 local terms energy: -579.568375 where: bonds (distance) C4'-P energy: -119.847 bonds (distance) P-C4' energy: -148.871 flat angles C4'-P-C4' energy: -150.501 flat angles P-C4'-P energy: -68.355 tors. eta vs tors. theta energy: -91.994 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1560.035643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.035643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.191702 (E_RNA) where: Base-Base interactions energy: -1005.176 where: short stacking energy: -465.885 Base-Backbone interact. energy: -0.897 local terms energy: -555.118049 where: bonds (distance) C4'-P energy: -123.141 bonds (distance) P-C4' energy: -135.823 flat angles C4'-P-C4' energy: -130.252 flat angles P-C4'-P energy: -83.880 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1243.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.991180 (E_RNA) where: Base-Base interactions energy: -739.193 where: short stacking energy: -363.549 Base-Backbone interact. energy: 2.815 local terms energy: -507.613290 where: bonds (distance) C4'-P energy: -139.645 bonds (distance) P-C4' energy: -137.050 flat angles C4'-P-C4' energy: -122.204 flat angles P-C4'-P energy: -81.690 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -3012.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.058016 (E_RNA) where: Base-Base interactions energy: -2093.436 where: short stacking energy: -897.277 Base-Backbone interact. energy: 3.792 local terms energy: -923.413979 where: bonds (distance) C4'-P energy: -180.881 bonds (distance) P-C4' energy: -161.604 flat angles C4'-P-C4' energy: -194.504 flat angles P-C4'-P energy: -141.439 tors. eta vs tors. theta energy: -244.987 Dist. restrs. and SS energy: 0.371 (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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2831.520969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.520969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.652700 (E_RNA) where: Base-Base interactions energy: -1967.242 where: short stacking energy: -845.010 Base-Backbone interact. energy: -0.074 local terms energy: -864.336235 where: bonds (distance) C4'-P energy: -161.974 bonds (distance) P-C4' energy: -156.276 flat angles C4'-P-C4' energy: -192.269 flat angles P-C4'-P energy: -120.385 tors. eta vs tors. theta energy: -233.432 Dist. restrs. and SS energy: 0.132 (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: 169 Temperature: 1.000000 Total energy: -2813.058895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.058895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.296594 (E_RNA) where: Base-Base interactions energy: -1932.481 where: short stacking energy: -810.587 Base-Backbone interact. energy: -4.231 local terms energy: -876.584664 where: bonds (distance) C4'-P energy: -168.151 bonds (distance) P-C4' energy: -158.893 flat angles C4'-P-C4' energy: -183.938 flat angles P-C4'-P energy: -125.675 tors. eta vs tors. theta energy: -239.926 Dist. restrs. and SS energy: 0.238 (S_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: 169 Temperature: 1.050000 Total energy: -2608.682925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.682925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.100233 (E_RNA) where: Base-Base interactions energy: -1813.906 where: short stacking energy: -781.344 Base-Backbone interact. energy: 0.241 local terms energy: -795.434756 where: bonds (distance) C4'-P energy: -137.419 bonds (distance) P-C4' energy: -140.981 flat angles C4'-P-C4' energy: -170.755 flat angles P-C4'-P energy: -120.314 tors. eta vs tors. theta energy: -225.966 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2528.898157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.898157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.309775 (E_RNA) where: Base-Base interactions energy: -1749.263 where: short stacking energy: -715.526 Base-Backbone interact. energy: -3.275 local terms energy: -776.771821 where: bonds (distance) C4'-P energy: -140.281 bonds (distance) P-C4' energy: -165.223 flat angles C4'-P-C4' energy: -160.628 flat angles P-C4'-P energy: -110.103 tors. eta vs tors. theta energy: -200.536 Dist. restrs. and SS energy: 0.412 (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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2323.758981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.758981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.786308 (E_RNA) where: Base-Base interactions energy: -1581.908 where: short stacking energy: -667.909 Base-Backbone interact. energy: -1.674 local terms energy: -741.203969 where: bonds (distance) C4'-P energy: -153.833 bonds (distance) P-C4' energy: -144.724 flat angles C4'-P-C4' energy: -173.981 flat angles P-C4'-P energy: -86.187 tors. eta vs tors. theta energy: -182.479 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2029.659319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.659319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.061975 (E_RNA) where: Base-Base interactions energy: -1384.726 where: short stacking energy: -612.329 Base-Backbone interact. energy: 1.058 local terms energy: -646.394132 where: bonds (distance) C4'-P energy: -138.583 bonds (distance) P-C4' energy: -139.266 flat angles C4'-P-C4' energy: -145.168 flat angles P-C4'-P energy: -100.558 tors. eta vs tors. theta energy: -122.819 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1841.065610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.065610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.689616 (E_RNA) where: Base-Base interactions energy: -1196.971 where: short stacking energy: -517.438 Base-Backbone interact. energy: -2.189 local terms energy: -642.530338 where: bonds (distance) C4'-P energy: -137.635 bonds (distance) P-C4' energy: -141.445 flat angles C4'-P-C4' energy: -133.599 flat angles P-C4'-P energy: -104.119 tors. eta vs tors. theta energy: -125.732 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1534.871999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.871999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.270230 (E_RNA) where: Base-Base interactions energy: -979.110 where: short stacking energy: -444.377 Base-Backbone interact. energy: -0.488 local terms energy: -555.672011 where: bonds (distance) C4'-P energy: -120.196 bonds (distance) P-C4' energy: -139.973 flat angles C4'-P-C4' energy: -130.172 flat angles P-C4'-P energy: -97.477 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1246.407779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.407779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.764034 (E_RNA) where: Base-Base interactions energy: -745.364 where: short stacking energy: -380.561 Base-Backbone interact. energy: -1.850 local terms energy: -500.550954 where: bonds (distance) C4'-P energy: -129.182 bonds (distance) P-C4' energy: -141.896 flat angles C4'-P-C4' energy: -123.869 flat angles P-C4'-P energy: -54.322 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2962.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.249026 (E_RNA) where: Base-Base interactions energy: -2100.820 where: short stacking energy: -894.117 Base-Backbone interact. energy: -2.576 local terms energy: -859.852674 where: bonds (distance) C4'-P energy: -150.621 bonds (distance) P-C4' energy: -161.441 flat angles C4'-P-C4' energy: -184.256 flat angles P-C4'-P energy: -124.971 tors. eta vs tors. theta energy: -238.563 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2852.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.262761 (E_RNA) where: Base-Base interactions energy: -1968.770 where: short stacking energy: -862.471 Base-Backbone interact. energy: -2.095 local terms energy: -882.397223 where: bonds (distance) C4'-P energy: -151.701 bonds (distance) P-C4' energy: -168.006 flat angles C4'-P-C4' energy: -180.516 flat angles P-C4'-P energy: -139.322 tors. eta vs tors. theta energy: -242.853 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2803.545155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.545155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.072011 (E_RNA) where: Base-Base interactions energy: -1947.479 where: short stacking energy: -849.669 Base-Backbone interact. energy: -2.742 local terms energy: -853.850942 where: bonds (distance) C4'-P energy: -141.143 bonds (distance) P-C4' energy: -161.187 flat angles C4'-P-C4' energy: -179.414 flat angles P-C4'-P energy: -130.481 tors. eta vs tors. theta energy: -241.626 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2571.334891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.334891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.899863 (E_RNA) where: Base-Base interactions energy: -1776.611 where: short stacking energy: -767.605 Base-Backbone interact. energy: -3.975 local terms energy: -791.314373 where: bonds (distance) C4'-P energy: -132.560 bonds (distance) P-C4' energy: -157.358 flat angles C4'-P-C4' energy: -166.723 flat angles P-C4'-P energy: -121.034 tors. eta vs tors. theta energy: -213.639 Dist. restrs. and SS energy: 0.565 (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: 170 Temperature: 1.100000 Total energy: -2581.994316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.994316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.010171 (E_RNA) where: Base-Base interactions energy: -1789.285 where: short stacking energy: -756.039 Base-Backbone interact. energy: 0.729 local terms energy: -794.454179 where: bonds (distance) C4'-P energy: -159.391 bonds (distance) P-C4' energy: -142.626 flat angles C4'-P-C4' energy: -150.774 flat angles P-C4'-P energy: -123.421 tors. eta vs tors. theta energy: -218.242 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2319.013889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.013889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.497468 (E_RNA) where: Base-Base interactions energy: -1565.558 where: short stacking energy: -659.301 Base-Backbone interact. energy: -0.929 local terms energy: -753.010310 where: bonds (distance) C4'-P energy: -160.367 bonds (distance) P-C4' energy: -148.964 flat angles C4'-P-C4' energy: -162.772 flat angles P-C4'-P energy: -107.568 tors. eta vs tors. theta energy: -173.339 Dist. restrs. and SS energy: 0.484 (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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2057.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.439809 (E_RNA) where: Base-Base interactions energy: -1393.299 where: short stacking energy: -614.262 Base-Backbone interact. energy: 3.430 local terms energy: -667.570208 where: bonds (distance) C4'-P energy: -137.012 bonds (distance) P-C4' energy: -140.175 flat angles C4'-P-C4' energy: -158.671 flat angles P-C4'-P energy: -75.247 tors. eta vs tors. theta energy: -156.464 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1864.600889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.600889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.044290 (E_RNA) where: Base-Base interactions energy: -1222.136 where: short stacking energy: -555.951 Base-Backbone interact. energy: -5.420 local terms energy: -638.487904 where: bonds (distance) C4'-P energy: -134.582 bonds (distance) P-C4' energy: -129.457 flat angles C4'-P-C4' energy: -147.117 flat angles P-C4'-P energy: -95.346 tors. eta vs tors. theta energy: -131.986 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1596.968255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.968255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.898711 (E_RNA) where: Base-Base interactions energy: -1071.844 where: short stacking energy: -500.159 Base-Backbone interact. energy: -0.442 local terms energy: -525.612751 where: bonds (distance) C4'-P energy: -117.849 bonds (distance) P-C4' energy: -123.161 flat angles C4'-P-C4' energy: -149.117 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -83.899 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1277.251666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.251666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.419186 (E_RNA) where: Base-Base interactions energy: -806.178 where: short stacking energy: -413.187 Base-Backbone interact. energy: -0.076 local terms energy: -472.165106 where: bonds (distance) C4'-P energy: -136.929 bonds (distance) P-C4' energy: -117.264 flat angles C4'-P-C4' energy: -101.037 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 1.168 (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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2958.401531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.401531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.599885 (E_RNA) where: Base-Base interactions energy: -2084.184 where: short stacking energy: -904.480 Base-Backbone interact. energy: -2.247 local terms energy: -872.168819 where: bonds (distance) C4'-P energy: -158.653 bonds (distance) P-C4' energy: -172.773 flat angles C4'-P-C4' energy: -173.037 flat angles P-C4'-P energy: -125.040 tors. eta vs tors. theta energy: -242.667 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2860.102978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.102978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.590576 (E_RNA) where: Base-Base interactions energy: -1970.906 where: short stacking energy: -863.520 Base-Backbone interact. energy: 2.001 local terms energy: -891.685503 where: bonds (distance) C4'-P energy: -164.059 bonds (distance) P-C4' energy: -161.522 flat angles C4'-P-C4' energy: -192.544 flat angles P-C4'-P energy: -125.670 tors. eta vs tors. theta energy: -247.890 Dist. restrs. and SS energy: 0.488 (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: 171 Temperature: 1.000000 Total energy: -2786.390546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.390546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.637262 (E_RNA) where: Base-Base interactions energy: -1943.116 where: short stacking energy: -816.957 Base-Backbone interact. energy: -1.774 local terms energy: -841.747750 where: bonds (distance) C4'-P energy: -137.800 bonds (distance) P-C4' energy: -147.955 flat angles C4'-P-C4' energy: -186.773 flat angles P-C4'-P energy: -125.269 tors. eta vs tors. theta energy: -243.951 Dist. restrs. and SS energy: 0.247 (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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2612.791034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.791034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.440460 (E_RNA) where: Base-Base interactions energy: -1797.652 where: short stacking energy: -736.962 Base-Backbone interact. energy: -3.292 local terms energy: -812.496221 where: bonds (distance) C4'-P energy: -144.838 bonds (distance) P-C4' energy: -156.094 flat angles C4'-P-C4' energy: -185.396 flat angles P-C4'-P energy: -121.970 tors. eta vs tors. theta energy: -204.199 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2556.538934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.538934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.366599 (E_RNA) where: Base-Base interactions energy: -1757.213 where: short stacking energy: -771.058 Base-Backbone interact. energy: -3.899 local terms energy: -797.254136 where: bonds (distance) C4'-P energy: -146.257 bonds (distance) P-C4' energy: -159.550 flat angles C4'-P-C4' energy: -163.702 flat angles P-C4'-P energy: -118.447 tors. eta vs tors. theta energy: -209.299 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2308.905730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.905730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.425824 (E_RNA) where: Base-Base interactions energy: -1585.403 where: short stacking energy: -691.146 Base-Backbone interact. energy: -1.648 local terms energy: -722.374376 where: bonds (distance) C4'-P energy: -136.459 bonds (distance) P-C4' energy: -135.647 flat angles C4'-P-C4' energy: -174.106 flat angles P-C4'-P energy: -94.777 tors. eta vs tors. theta energy: -181.385 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2018.629932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.629932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.029738 (E_RNA) where: Base-Base interactions energy: -1377.163 where: short stacking energy: -617.508 Base-Backbone interact. energy: 2.385 local terms energy: -644.251945 where: bonds (distance) C4'-P energy: -129.385 bonds (distance) P-C4' energy: -147.648 flat angles C4'-P-C4' energy: -147.653 flat angles P-C4'-P energy: -90.288 tors. eta vs tors. theta energy: -129.278 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1839.786389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.786389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.603612 (E_RNA) where: Base-Base interactions energy: -1230.769 where: short stacking energy: -568.690 Base-Backbone interact. energy: -3.833 local terms energy: -606.001396 where: bonds (distance) C4'-P energy: -116.447 bonds (distance) P-C4' energy: -147.439 flat angles C4'-P-C4' energy: -134.787 flat angles P-C4'-P energy: -91.983 tors. eta vs tors. theta energy: -115.345 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1566.358256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.358256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.317758 (E_RNA) where: Base-Base interactions energy: -995.307 where: short stacking energy: -448.347 Base-Backbone interact. energy: 1.550 local terms energy: -574.560521 where: bonds (distance) C4'-P energy: -123.816 bonds (distance) P-C4' energy: -152.869 flat angles C4'-P-C4' energy: -141.724 flat angles P-C4'-P energy: -76.604 tors. eta vs tors. theta energy: -79.547 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1269.235083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.235083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.637740 (E_RNA) where: Base-Base interactions energy: -762.277 where: short stacking energy: -381.241 Base-Backbone interact. energy: -2.094 local terms energy: -505.266715 where: bonds (distance) C4'-P energy: -135.392 bonds (distance) P-C4' energy: -134.537 flat angles C4'-P-C4' energy: -127.354 flat angles P-C4'-P energy: -74.594 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.403 (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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2995.987999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.987999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.351814 (E_RNA) where: Base-Base interactions energy: -2087.170 where: short stacking energy: -906.424 Base-Backbone interact. energy: -0.139 local terms energy: -909.042933 where: bonds (distance) C4'-P energy: -173.745 bonds (distance) P-C4' energy: -159.278 flat angles C4'-P-C4' energy: -203.013 flat angles P-C4'-P energy: -121.026 tors. eta vs tors. theta energy: -251.980 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2873.251367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.251367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.640693 (E_RNA) where: Base-Base interactions energy: -2004.318 where: short stacking energy: -857.798 Base-Backbone interact. energy: -3.347 local terms energy: -865.975489 where: bonds (distance) C4'-P energy: -145.323 bonds (distance) P-C4' energy: -174.448 flat angles C4'-P-C4' energy: -173.385 flat angles P-C4'-P energy: -119.945 tors. eta vs tors. theta energy: -252.874 Dist. restrs. and SS energy: 0.389 (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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2788.530523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.530523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.958718 (E_RNA) where: Base-Base interactions energy: -1960.132 where: short stacking energy: -854.124 Base-Backbone interact. energy: -0.789 local terms energy: -828.037719 where: bonds (distance) C4'-P energy: -133.276 bonds (distance) P-C4' energy: -135.133 flat angles C4'-P-C4' energy: -178.101 flat angles P-C4'-P energy: -130.674 tors. eta vs tors. theta energy: -250.854 Dist. restrs. and SS energy: 0.428 (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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2633.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.288302 (E_RNA) where: Base-Base interactions energy: -1798.442 where: short stacking energy: -786.514 Base-Backbone interact. energy: -2.606 local terms energy: -833.240296 where: bonds (distance) C4'-P energy: -147.044 bonds (distance) P-C4' energy: -165.758 flat angles C4'-P-C4' energy: -178.777 flat angles P-C4'-P energy: -122.808 tors. eta vs tors. theta energy: -218.854 Dist. restrs. and SS energy: 0.622 (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: 172 Temperature: 1.100000 Total energy: -2514.490571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.490571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.994521 (E_RNA) where: Base-Base interactions energy: -1748.379 where: short stacking energy: -787.768 Base-Backbone interact. energy: -0.348 local terms energy: -766.266824 where: bonds (distance) C4'-P energy: -122.809 bonds (distance) P-C4' energy: -155.390 flat angles C4'-P-C4' energy: -158.537 flat angles P-C4'-P energy: -112.968 tors. eta vs tors. theta energy: -216.562 Dist. restrs. and SS energy: 0.504 (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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2365.117230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.117230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.161596 (E_RNA) where: Base-Base interactions energy: -1626.513 where: short stacking energy: -696.332 Base-Backbone interact. energy: -5.253 local terms energy: -734.395586 where: bonds (distance) C4'-P energy: -135.027 bonds (distance) P-C4' energy: -132.494 flat angles C4'-P-C4' energy: -167.314 flat angles P-C4'-P energy: -106.663 tors. eta vs tors. theta energy: -192.897 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1971.311785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.311785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.599865 (E_RNA) where: Base-Base interactions energy: -1327.329 where: short stacking energy: -601.147 Base-Backbone interact. energy: 0.934 local terms energy: -645.204909 where: bonds (distance) C4'-P energy: -148.066 bonds (distance) P-C4' energy: -134.603 flat angles C4'-P-C4' energy: -144.727 flat angles P-C4'-P energy: -88.637 tors. eta vs tors. theta energy: -129.171 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1928.465114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.465114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.236269 (E_RNA) where: Base-Base interactions energy: -1272.661 where: short stacking energy: -589.828 Base-Backbone interact. energy: -3.806 local terms energy: -652.769545 where: bonds (distance) C4'-P energy: -133.999 bonds (distance) P-C4' energy: -157.099 flat angles C4'-P-C4' energy: -144.603 flat angles P-C4'-P energy: -88.951 tors. eta vs tors. theta energy: -128.118 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1547.143579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.143579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.127281 (E_RNA) where: Base-Base interactions energy: -976.831 where: short stacking energy: -439.263 Base-Backbone interact. energy: 2.351 local terms energy: -573.647888 where: bonds (distance) C4'-P energy: -131.915 bonds (distance) P-C4' energy: -153.303 flat angles C4'-P-C4' energy: -130.939 flat angles P-C4'-P energy: -97.921 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1266.102572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.102572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.445537 (E_RNA) where: Base-Base interactions energy: -772.733 where: short stacking energy: -366.813 Base-Backbone interact. energy: -4.057 local terms energy: -490.655495 where: bonds (distance) C4'-P energy: -123.671 bonds (distance) P-C4' energy: -153.868 flat angles C4'-P-C4' energy: -101.970 flat angles P-C4'-P energy: -78.386 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2993.282762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.282762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.548088 (E_RNA) where: Base-Base interactions energy: -2085.793 where: short stacking energy: -885.916 Base-Backbone interact. energy: -2.114 local terms energy: -905.640579 where: bonds (distance) C4'-P energy: -167.572 bonds (distance) P-C4' energy: -176.680 flat angles C4'-P-C4' energy: -189.791 flat angles P-C4'-P energy: -133.589 tors. eta vs tors. theta energy: -238.007 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2849.330067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.330067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.025141 (E_RNA) where: Base-Base interactions energy: -1987.598 where: short stacking energy: -869.263 Base-Backbone interact. energy: -3.774 local terms energy: -858.652974 where: bonds (distance) C4'-P energy: -152.761 bonds (distance) P-C4' energy: -164.410 flat angles C4'-P-C4' energy: -194.538 flat angles P-C4'-P energy: -109.918 tors. eta vs tors. theta energy: -237.026 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2787.233047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.233047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.150951 (E_RNA) where: Base-Base interactions energy: -1938.197 where: short stacking energy: -817.230 Base-Backbone interact. energy: -2.353 local terms energy: -847.600486 where: bonds (distance) C4'-P energy: -146.529 bonds (distance) P-C4' energy: -143.238 flat angles C4'-P-C4' energy: -174.625 flat angles P-C4'-P energy: -136.735 tors. eta vs tors. theta energy: -246.472 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2620.551722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.551722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.342849 (E_RNA) where: Base-Base interactions energy: -1839.614 where: short stacking energy: -778.593 Base-Backbone interact. energy: -2.015 local terms energy: -779.713778 where: bonds (distance) C4'-P energy: -144.795 bonds (distance) P-C4' energy: -138.531 flat angles C4'-P-C4' energy: -181.410 flat angles P-C4'-P energy: -118.726 tors. eta vs tors. theta energy: -196.252 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2554.859911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.859911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.935662 (E_RNA) where: Base-Base interactions energy: -1776.353 where: short stacking energy: -774.807 Base-Backbone interact. energy: -1.378 local terms energy: -778.204877 where: bonds (distance) C4'-P energy: -119.759 bonds (distance) P-C4' energy: -165.000 flat angles C4'-P-C4' energy: -152.089 flat angles P-C4'-P energy: -120.045 tors. eta vs tors. theta energy: -221.313 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2441.957229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.957229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.478604 (E_RNA) where: Base-Base interactions energy: -1674.577 where: short stacking energy: -738.527 Base-Backbone interact. energy: -2.211 local terms energy: -765.690389 where: bonds (distance) C4'-P energy: -139.899 bonds (distance) P-C4' energy: -148.576 flat angles C4'-P-C4' energy: -165.122 flat angles P-C4'-P energy: -111.930 tors. eta vs tors. theta energy: -200.164 Dist. restrs. and SS energy: 0.521 (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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2009.136277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.136277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.104095 (E_RNA) where: Base-Base interactions energy: -1365.909 where: short stacking energy: -636.271 Base-Backbone interact. energy: 3.559 local terms energy: -647.754366 where: bonds (distance) C4'-P energy: -125.411 bonds (distance) P-C4' energy: -141.593 flat angles C4'-P-C4' energy: -148.337 flat angles P-C4'-P energy: -79.742 tors. eta vs tors. theta energy: -152.671 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1933.981233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.981233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.488527 (E_RNA) where: Base-Base interactions energy: -1284.495 where: short stacking energy: -574.283 Base-Backbone interact. energy: -2.375 local terms energy: -647.618358 where: bonds (distance) C4'-P energy: -144.427 bonds (distance) P-C4' energy: -138.412 flat angles C4'-P-C4' energy: -140.245 flat angles P-C4'-P energy: -86.635 tors. eta vs tors. theta energy: -137.899 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1578.281995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.281995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.634053 (E_RNA) where: Base-Base interactions energy: -1010.327 where: short stacking energy: -461.232 Base-Backbone interact. energy: -3.810 local terms energy: -564.496650 where: bonds (distance) C4'-P energy: -128.940 bonds (distance) P-C4' energy: -153.973 flat angles C4'-P-C4' energy: -124.866 flat angles P-C4'-P energy: -75.939 tors. eta vs tors. theta energy: -80.778 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1219.676116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.676116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.410834 (E_RNA) where: Base-Base interactions energy: -752.438 where: short stacking energy: -380.970 Base-Backbone interact. energy: -1.188 local terms energy: -466.785318 where: bonds (distance) C4'-P energy: -101.163 bonds (distance) P-C4' energy: -124.363 flat angles C4'-P-C4' energy: -136.943 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2979.031400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.031400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.696857 (E_RNA) where: Base-Base interactions energy: -2091.987 where: short stacking energy: -881.425 Base-Backbone interact. energy: -0.502 local terms energy: -887.207595 where: bonds (distance) C4'-P energy: -163.705 bonds (distance) P-C4' energy: -171.173 flat angles C4'-P-C4' energy: -191.923 flat angles P-C4'-P energy: -129.276 tors. eta vs tors. theta energy: -231.131 Dist. restrs. and SS energy: 0.665 (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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2847.255855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.255855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.773434 (E_RNA) where: Base-Base interactions energy: -2002.055 where: short stacking energy: -869.069 Base-Backbone interact. energy: 1.268 local terms energy: -846.986679 where: bonds (distance) C4'-P energy: -157.996 bonds (distance) P-C4' energy: -148.298 flat angles C4'-P-C4' energy: -185.790 flat angles P-C4'-P energy: -121.818 tors. eta vs tors. theta energy: -233.083 Dist. restrs. and SS energy: 0.518 (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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2760.158163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.158163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.723923 (E_RNA) where: Base-Base interactions energy: -1914.979 where: short stacking energy: -827.623 Base-Backbone interact. energy: 0.084 local terms energy: -845.828262 where: bonds (distance) C4'-P energy: -156.850 bonds (distance) P-C4' energy: -165.703 flat angles C4'-P-C4' energy: -175.139 flat angles P-C4'-P energy: -107.218 tors. eta vs tors. theta energy: -240.918 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2639.492344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.492344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.748031 (E_RNA) where: Base-Base interactions energy: -1825.113 where: short stacking energy: -776.777 Base-Backbone interact. energy: -1.711 local terms energy: -812.923669 where: bonds (distance) C4'-P energy: -163.837 bonds (distance) P-C4' energy: -144.486 flat angles C4'-P-C4' energy: -173.608 flat angles P-C4'-P energy: -124.373 tors. eta vs tors. theta energy: -206.619 Dist. restrs. and SS energy: 0.256 (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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2521.716680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.716680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.186432 (E_RNA) where: Base-Base interactions energy: -1726.717 where: short stacking energy: -725.245 Base-Backbone interact. energy: -1.338 local terms energy: -794.130992 where: bonds (distance) C4'-P energy: -150.935 bonds (distance) P-C4' energy: -156.649 flat angles C4'-P-C4' energy: -173.246 flat angles P-C4'-P energy: -112.971 tors. eta vs tors. theta energy: -200.330 Dist. restrs. and SS energy: 0.470 (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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2414.598587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.598587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.676103 (E_RNA) where: Base-Base interactions energy: -1654.774 where: short stacking energy: -717.812 Base-Backbone interact. energy: -0.506 local terms energy: -760.396997 where: bonds (distance) C4'-P energy: -141.723 bonds (distance) P-C4' energy: -151.955 flat angles C4'-P-C4' energy: -166.721 flat angles P-C4'-P energy: -112.621 tors. eta vs tors. theta energy: -187.377 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1998.505931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.505931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.303641 (E_RNA) where: Base-Base interactions energy: -1308.816 where: short stacking energy: -571.915 Base-Backbone interact. energy: 1.970 local terms energy: -692.457392 where: bonds (distance) C4'-P energy: -146.602 bonds (distance) P-C4' energy: -144.120 flat angles C4'-P-C4' energy: -152.401 flat angles P-C4'-P energy: -104.927 tors. eta vs tors. theta energy: -144.408 Dist. restrs. and SS energy: 0.798 (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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1815.227526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.227526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.555265 (E_RNA) where: Base-Base interactions energy: -1205.234 where: short stacking energy: -546.949 Base-Backbone interact. energy: -0.170 local terms energy: -610.151307 where: bonds (distance) C4'-P energy: -134.185 bonds (distance) P-C4' energy: -129.850 flat angles C4'-P-C4' energy: -147.194 flat angles P-C4'-P energy: -86.538 tors. eta vs tors. theta energy: -112.384 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1600.994938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.994938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.565174 (E_RNA) where: Base-Base interactions energy: -1024.891 where: short stacking energy: -468.515 Base-Backbone interact. energy: -0.182 local terms energy: -576.492181 where: bonds (distance) C4'-P energy: -124.975 bonds (distance) P-C4' energy: -138.662 flat angles C4'-P-C4' energy: -129.949 flat angles P-C4'-P energy: -92.559 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1201.132356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.132356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.073233 (E_RNA) where: Base-Base interactions energy: -737.387 where: short stacking energy: -362.506 Base-Backbone interact. energy: 6.827 local terms energy: -471.512971 where: bonds (distance) C4'-P energy: -125.662 bonds (distance) P-C4' energy: -119.034 flat angles C4'-P-C4' energy: -121.944 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.941 (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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2971.827405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.827405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.286167 (E_RNA) where: Base-Base interactions energy: -2093.463 where: short stacking energy: -894.046 Base-Backbone interact. energy: -1.456 local terms energy: -877.366806 where: bonds (distance) C4'-P energy: -158.065 bonds (distance) P-C4' energy: -174.536 flat angles C4'-P-C4' energy: -187.444 flat angles P-C4'-P energy: -130.203 tors. eta vs tors. theta energy: -227.120 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2822.153470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.153470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.334192 (E_RNA) where: Base-Base interactions energy: -1967.401 where: short stacking energy: -875.824 Base-Backbone interact. energy: -3.245 local terms energy: -851.687760 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -167.324 flat angles C4'-P-C4' energy: -183.299 flat angles P-C4'-P energy: -122.252 tors. eta vs tors. theta energy: -242.225 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2779.902964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.902964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.226415 (E_RNA) where: Base-Base interactions energy: -1924.822 where: short stacking energy: -860.585 Base-Backbone interact. energy: 1.700 local terms energy: -857.104057 where: bonds (distance) C4'-P energy: -165.833 bonds (distance) P-C4' energy: -160.220 flat angles C4'-P-C4' energy: -165.338 flat angles P-C4'-P energy: -126.243 tors. eta vs tors. theta energy: -239.471 Dist. restrs. and SS energy: 0.323 (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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2627.706475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.706475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.014299 (E_RNA) where: Base-Base interactions energy: -1819.537 where: short stacking energy: -776.779 Base-Backbone interact. energy: -2.211 local terms energy: -806.266717 where: bonds (distance) C4'-P energy: -140.514 bonds (distance) P-C4' energy: -156.373 flat angles C4'-P-C4' energy: -172.973 flat angles P-C4'-P energy: -114.726 tors. eta vs tors. theta energy: -221.681 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2555.058578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.058578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.885211 (E_RNA) where: Base-Base interactions energy: -1732.074 where: short stacking energy: -743.606 Base-Backbone interact. energy: 1.489 local terms energy: -825.300721 where: bonds (distance) C4'-P energy: -162.164 bonds (distance) P-C4' energy: -154.517 flat angles C4'-P-C4' energy: -166.299 flat angles P-C4'-P energy: -129.554 tors. eta vs tors. theta energy: -212.767 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2392.026673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.026673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.593229 (E_RNA) where: Base-Base interactions energy: -1629.314 where: short stacking energy: -710.198 Base-Backbone interact. energy: -4.760 local terms energy: -759.519662 where: bonds (distance) C4'-P energy: -150.628 bonds (distance) P-C4' energy: -147.719 flat angles C4'-P-C4' energy: -162.247 flat angles P-C4'-P energy: -91.387 tors. eta vs tors. theta energy: -207.539 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2035.766414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.766414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.756040 (E_RNA) where: Base-Base interactions energy: -1347.597 where: short stacking energy: -618.227 Base-Backbone interact. energy: -1.712 local terms energy: -687.446364 where: bonds (distance) C4'-P energy: -129.654 bonds (distance) P-C4' energy: -156.541 flat angles C4'-P-C4' energy: -163.917 flat angles P-C4'-P energy: -103.959 tors. eta vs tors. theta energy: -133.375 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1815.984034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.984034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.247499 (E_RNA) where: Base-Base interactions energy: -1213.202 where: short stacking energy: -541.845 Base-Backbone interact. energy: -1.701 local terms energy: -601.344979 where: bonds (distance) C4'-P energy: -134.882 bonds (distance) P-C4' energy: -129.022 flat angles C4'-P-C4' energy: -125.888 flat angles P-C4'-P energy: -96.782 tors. eta vs tors. theta energy: -114.770 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1527.390201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.390201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.513158 (E_RNA) where: Base-Base interactions energy: -964.181 where: short stacking energy: -430.566 Base-Backbone interact. energy: -0.662 local terms energy: -567.669468 where: bonds (distance) C4'-P energy: -127.041 bonds (distance) P-C4' energy: -140.810 flat angles C4'-P-C4' energy: -133.536 flat angles P-C4'-P energy: -93.372 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1228.269084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.269084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.881629 (E_RNA) where: Base-Base interactions energy: -727.087 where: short stacking energy: -341.611 Base-Backbone interact. energy: -2.317 local terms energy: -499.477661 where: bonds (distance) C4'-P energy: -140.562 bonds (distance) P-C4' energy: -126.147 flat angles C4'-P-C4' energy: -127.310 flat angles P-C4'-P energy: -67.478 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -3006.932453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.932453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.099412 (E_RNA) where: Base-Base interactions energy: -2123.521 where: short stacking energy: -908.628 Base-Backbone interact. energy: -3.934 local terms energy: -879.644577 where: bonds (distance) C4'-P energy: -163.269 bonds (distance) P-C4' energy: -150.120 flat angles C4'-P-C4' energy: -187.383 flat angles P-C4'-P energy: -128.257 tors. eta vs tors. theta energy: -250.615 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2877.439957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.439957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.707651 (E_RNA) where: Base-Base interactions energy: -1998.948 where: short stacking energy: -847.382 Base-Backbone interact. energy: -2.283 local terms energy: -876.477355 where: bonds (distance) C4'-P energy: -149.654 bonds (distance) P-C4' energy: -163.686 flat angles C4'-P-C4' energy: -185.188 flat angles P-C4'-P energy: -118.475 tors. eta vs tors. theta energy: -259.474 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2760.353763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.353763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.871164 (E_RNA) where: Base-Base interactions energy: -1945.030 where: short stacking energy: -856.622 Base-Backbone interact. energy: 3.060 local terms energy: -818.901122 where: bonds (distance) C4'-P energy: -132.205 bonds (distance) P-C4' energy: -151.082 flat angles C4'-P-C4' energy: -173.322 flat angles P-C4'-P energy: -119.587 tors. eta vs tors. theta energy: -242.706 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2578.077266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.077266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.285293 (E_RNA) where: Base-Base interactions energy: -1769.400 where: short stacking energy: -752.318 Base-Backbone interact. energy: -1.887 local terms energy: -806.998821 where: bonds (distance) C4'-P energy: -156.389 bonds (distance) P-C4' energy: -144.515 flat angles C4'-P-C4' energy: -184.019 flat angles P-C4'-P energy: -114.493 tors. eta vs tors. theta energy: -207.583 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2585.909730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.909730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.698089 (E_RNA) where: Base-Base interactions energy: -1781.778 where: short stacking energy: -800.446 Base-Backbone interact. energy: -3.791 local terms energy: -801.129089 where: bonds (distance) C4'-P energy: -140.394 bonds (distance) P-C4' energy: -150.456 flat angles C4'-P-C4' energy: -175.755 flat angles P-C4'-P energy: -117.556 tors. eta vs tors. theta energy: -216.969 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2387.396790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.396790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.231288 (E_RNA) where: Base-Base interactions energy: -1614.986 where: short stacking energy: -731.671 Base-Backbone interact. energy: 2.582 local terms energy: -775.827084 where: bonds (distance) C4'-P energy: -140.375 bonds (distance) P-C4' energy: -155.650 flat angles C4'-P-C4' energy: -172.654 flat angles P-C4'-P energy: -108.804 tors. eta vs tors. theta energy: -198.344 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2020.754801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.754801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.748540 (E_RNA) where: Base-Base interactions energy: -1363.802 where: short stacking energy: -625.063 Base-Backbone interact. energy: 1.126 local terms energy: -659.072178 where: bonds (distance) C4'-P energy: -136.556 bonds (distance) P-C4' energy: -142.515 flat angles C4'-P-C4' energy: -158.820 flat angles P-C4'-P energy: -84.725 tors. eta vs tors. theta energy: -136.455 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1759.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.631345 (E_RNA) where: Base-Base interactions energy: -1167.478 where: short stacking energy: -512.400 Base-Backbone interact. energy: -0.990 local terms energy: -593.163294 where: bonds (distance) C4'-P energy: -118.871 bonds (distance) P-C4' energy: -123.282 flat angles C4'-P-C4' energy: -150.416 flat angles P-C4'-P energy: -93.956 tors. eta vs tors. theta energy: -106.638 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1599.901512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.901512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.499251 (E_RNA) where: Base-Base interactions energy: -1012.418 where: short stacking energy: -472.954 Base-Backbone interact. energy: 2.316 local terms energy: -590.397876 where: bonds (distance) C4'-P energy: -135.519 bonds (distance) P-C4' energy: -138.696 flat angles C4'-P-C4' energy: -144.246 flat angles P-C4'-P energy: -87.263 tors. eta vs tors. theta energy: -84.674 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1201.851566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.851566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.725380 (E_RNA) where: Base-Base interactions energy: -707.328 where: short stacking energy: -364.590 Base-Backbone interact. energy: -0.184 local terms energy: -495.212781 where: bonds (distance) C4'-P energy: -133.266 bonds (distance) P-C4' energy: -132.578 flat angles C4'-P-C4' energy: -126.881 flat angles P-C4'-P energy: -70.116 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.874 (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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2990.372430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.372430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.514247 (E_RNA) where: Base-Base interactions energy: -2082.067 where: short stacking energy: -888.719 Base-Backbone interact. energy: 0.937 local terms energy: -909.384831 where: bonds (distance) C4'-P energy: -162.832 bonds (distance) P-C4' energy: -183.389 flat angles C4'-P-C4' energy: -185.364 flat angles P-C4'-P energy: -132.028 tors. eta vs tors. theta energy: -245.772 Dist. restrs. and SS energy: 0.142 (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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2880.123915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.123915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.510711 (E_RNA) where: Base-Base interactions energy: -2006.152 where: short stacking energy: -897.597 Base-Backbone interact. energy: -1.368 local terms energy: -872.991179 where: bonds (distance) C4'-P energy: -151.340 bonds (distance) P-C4' energy: -164.650 flat angles C4'-P-C4' energy: -175.276 flat angles P-C4'-P energy: -131.228 tors. eta vs tors. theta energy: -250.497 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2744.546021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.546021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.956894 (E_RNA) where: Base-Base interactions energy: -1915.516 where: short stacking energy: -829.433 Base-Backbone interact. energy: -2.375 local terms energy: -827.066117 where: bonds (distance) C4'-P energy: -149.060 bonds (distance) P-C4' energy: -155.251 flat angles C4'-P-C4' energy: -191.385 flat angles P-C4'-P energy: -110.584 tors. eta vs tors. theta energy: -220.786 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2652.102779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.102779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.700430 (E_RNA) where: Base-Base interactions energy: -1841.085 where: short stacking energy: -824.746 Base-Backbone interact. energy: -2.310 local terms energy: -809.306226 where: bonds (distance) C4'-P energy: -145.931 bonds (distance) P-C4' energy: -159.845 flat angles C4'-P-C4' energy: -173.620 flat angles P-C4'-P energy: -105.379 tors. eta vs tors. theta energy: -224.530 Dist. restrs. and SS energy: 0.598 (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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2554.201972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.201972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.559405 (E_RNA) where: Base-Base interactions energy: -1759.410 where: short stacking energy: -736.546 Base-Backbone interact. energy: 2.554 local terms energy: -797.704149 where: bonds (distance) C4'-P energy: -138.010 bonds (distance) P-C4' energy: -157.616 flat angles C4'-P-C4' energy: -170.938 flat angles P-C4'-P energy: -127.176 tors. eta vs tors. theta energy: -203.964 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2349.818824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.818824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.806571 (E_RNA) where: Base-Base interactions energy: -1593.325 where: short stacking energy: -673.338 Base-Backbone interact. energy: -0.957 local terms energy: -756.523946 where: bonds (distance) C4'-P energy: -132.431 bonds (distance) P-C4' energy: -146.018 flat angles C4'-P-C4' energy: -163.590 flat angles P-C4'-P energy: -120.339 tors. eta vs tors. theta energy: -194.145 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1956.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.296496 (E_RNA) where: Base-Base interactions energy: -1302.663 where: short stacking energy: -595.556 Base-Backbone interact. energy: 2.509 local terms energy: -657.143099 where: bonds (distance) C4'-P energy: -139.208 bonds (distance) P-C4' energy: -145.898 flat angles C4'-P-C4' energy: -151.144 flat angles P-C4'-P energy: -91.834 tors. eta vs tors. theta energy: -129.059 Dist. restrs. and SS energy: 0.658 (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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1838.484798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.484798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.165031 (E_RNA) where: Base-Base interactions energy: -1199.639 where: short stacking energy: -547.770 Base-Backbone interact. energy: 0.665 local terms energy: -640.190640 where: bonds (distance) C4'-P energy: -134.094 bonds (distance) P-C4' energy: -155.221 flat angles C4'-P-C4' energy: -147.905 flat angles P-C4'-P energy: -82.833 tors. eta vs tors. theta energy: -120.138 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1622.127028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.127028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.645437 (E_RNA) where: Base-Base interactions energy: -1068.693 where: short stacking energy: -498.583 Base-Backbone interact. energy: 4.212 local terms energy: -558.164397 where: bonds (distance) C4'-P energy: -115.062 bonds (distance) P-C4' energy: -144.585 flat angles C4'-P-C4' energy: -137.525 flat angles P-C4'-P energy: -77.612 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1276.127724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.127724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.742535 (E_RNA) where: Base-Base interactions energy: -769.857 where: short stacking energy: -377.581 Base-Backbone interact. energy: 6.322 local terms energy: -513.207789 where: bonds (distance) C4'-P energy: -141.712 bonds (distance) P-C4' energy: -138.144 flat angles C4'-P-C4' energy: -114.638 flat angles P-C4'-P energy: -78.553 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2975.612724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.612724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.061096 (E_RNA) where: Base-Base interactions energy: -2098.340 where: short stacking energy: -901.909 Base-Backbone interact. energy: -1.085 local terms energy: -876.635225 where: bonds (distance) C4'-P energy: -164.633 bonds (distance) P-C4' energy: -159.755 flat angles C4'-P-C4' energy: -189.973 flat angles P-C4'-P energy: -121.118 tors. eta vs tors. theta energy: -241.156 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2884.084694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.084694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.094856 (E_RNA) where: Base-Base interactions energy: -1982.851 where: short stacking energy: -891.122 Base-Backbone interact. energy: -1.309 local terms energy: -900.935079 where: bonds (distance) C4'-P energy: -156.181 bonds (distance) P-C4' energy: -165.591 flat angles C4'-P-C4' energy: -187.967 flat angles P-C4'-P energy: -132.182 tors. eta vs tors. theta energy: -259.013 Dist. restrs. and SS energy: 1.010 (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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2768.957810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.957810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.356201 (E_RNA) where: Base-Base interactions energy: -1922.790 where: short stacking energy: -841.450 Base-Backbone interact. energy: -0.241 local terms energy: -846.325382 where: bonds (distance) C4'-P energy: -154.161 bonds (distance) P-C4' energy: -142.568 flat angles C4'-P-C4' energy: -184.210 flat angles P-C4'-P energy: -122.830 tors. eta vs tors. theta energy: -242.556 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2651.010222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.010222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.411731 (E_RNA) where: Base-Base interactions energy: -1843.654 where: short stacking energy: -795.732 Base-Backbone interact. energy: -0.937 local terms energy: -806.820855 where: bonds (distance) C4'-P energy: -135.312 bonds (distance) P-C4' energy: -145.323 flat angles C4'-P-C4' energy: -179.537 flat angles P-C4'-P energy: -121.394 tors. eta vs tors. theta energy: -225.254 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2531.081856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.081856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.511779 (E_RNA) where: Base-Base interactions energy: -1743.544 where: short stacking energy: -745.530 Base-Backbone interact. energy: -1.830 local terms energy: -786.138643 where: bonds (distance) C4'-P energy: -156.410 bonds (distance) P-C4' energy: -151.905 flat angles C4'-P-C4' energy: -148.932 flat angles P-C4'-P energy: -118.964 tors. eta vs tors. theta energy: -209.928 Dist. restrs. and SS energy: 0.430 (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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2357.093607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.093607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.903055 (E_RNA) where: Base-Base interactions energy: -1591.977 where: short stacking energy: -693.030 Base-Backbone interact. energy: -3.832 local terms energy: -762.093623 where: bonds (distance) C4'-P energy: -143.172 bonds (distance) P-C4' energy: -128.984 flat angles C4'-P-C4' energy: -180.406 flat angles P-C4'-P energy: -117.634 tors. eta vs tors. theta energy: -191.897 Dist. restrs. and SS energy: 0.809 (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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2048.761077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.761077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.249784 (E_RNA) where: Base-Base interactions energy: -1359.191 where: short stacking energy: -629.532 Base-Backbone interact. energy: -1.113 local terms energy: -688.945757 where: bonds (distance) C4'-P energy: -142.653 bonds (distance) P-C4' energy: -131.585 flat angles C4'-P-C4' energy: -158.583 flat angles P-C4'-P energy: -107.506 tors. eta vs tors. theta energy: -148.619 Dist. restrs. and SS energy: 0.489 (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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1907.871061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.871061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.966820 (E_RNA) where: Base-Base interactions energy: -1250.362 where: short stacking energy: -557.649 Base-Backbone interact. energy: -3.827 local terms energy: -654.778102 where: bonds (distance) C4'-P energy: -133.099 bonds (distance) P-C4' energy: -140.565 flat angles C4'-P-C4' energy: -147.562 flat angles P-C4'-P energy: -90.136 tors. eta vs tors. theta energy: -143.416 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1607.908124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.908124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.483593 (E_RNA) where: Base-Base interactions energy: -1006.292 where: short stacking energy: -488.943 Base-Backbone interact. energy: 1.796 local terms energy: -603.987181 where: bonds (distance) C4'-P energy: -139.603 bonds (distance) P-C4' energy: -137.574 flat angles C4'-P-C4' energy: -132.903 flat angles P-C4'-P energy: -84.478 tors. eta vs tors. theta energy: -109.430 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1246.843479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.843479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.422532 (E_RNA) where: Base-Base interactions energy: -723.803 where: short stacking energy: -358.188 Base-Backbone interact. energy: -4.945 local terms energy: -518.673583 where: bonds (distance) C4'-P energy: -132.875 bonds (distance) P-C4' energy: -134.652 flat angles C4'-P-C4' energy: -139.098 flat angles P-C4'-P energy: -72.833 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2990.241953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.241953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.532650 (E_RNA) where: Base-Base interactions energy: -2106.293 where: short stacking energy: -884.893 Base-Backbone interact. energy: -1.339 local terms energy: -882.900680 where: bonds (distance) C4'-P energy: -173.132 bonds (distance) P-C4' energy: -172.265 flat angles C4'-P-C4' energy: -183.158 flat angles P-C4'-P energy: -108.439 tors. eta vs tors. theta energy: -245.907 Dist. restrs. and SS energy: 0.291 (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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2859.209975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.209975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.107128 (E_RNA) where: Base-Base interactions energy: -1965.637 where: short stacking energy: -856.486 Base-Backbone interact. energy: -1.527 local terms energy: -892.943868 where: bonds (distance) C4'-P energy: -174.616 bonds (distance) P-C4' energy: -158.286 flat angles C4'-P-C4' energy: -191.721 flat angles P-C4'-P energy: -120.103 tors. eta vs tors. theta energy: -248.217 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2763.831598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.831598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.290935 (E_RNA) where: Base-Base interactions energy: -1898.746 where: short stacking energy: -837.010 Base-Backbone interact. energy: -3.441 local terms energy: -862.103621 where: bonds (distance) C4'-P energy: -148.694 bonds (distance) P-C4' energy: -158.669 flat angles C4'-P-C4' energy: -201.048 flat angles P-C4'-P energy: -112.588 tors. eta vs tors. theta energy: -241.104 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2620.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.346614 (E_RNA) where: Base-Base interactions energy: -1842.536 where: short stacking energy: -794.241 Base-Backbone interact. energy: -2.403 local terms energy: -776.407632 where: bonds (distance) C4'-P energy: -150.339 bonds (distance) P-C4' energy: -134.137 flat angles C4'-P-C4' energy: -163.036 flat angles P-C4'-P energy: -114.445 tors. eta vs tors. theta energy: -214.451 Dist. restrs. and SS energy: 0.433 (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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2535.199281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.199281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.739165 (E_RNA) where: Base-Base interactions energy: -1764.009 where: short stacking energy: -754.689 Base-Backbone interact. energy: 1.545 local terms energy: -773.275350 where: bonds (distance) C4'-P energy: -148.060 bonds (distance) P-C4' energy: -120.798 flat angles C4'-P-C4' energy: -184.610 flat angles P-C4'-P energy: -125.572 tors. eta vs tors. theta energy: -194.235 Dist. restrs. and SS energy: 0.540 (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: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2374.529893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.529893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.038391 (E_RNA) where: Base-Base interactions energy: -1623.091 where: short stacking energy: -693.849 Base-Backbone interact. energy: -1.658 local terms energy: -750.289427 where: bonds (distance) C4'-P energy: -156.825 bonds (distance) P-C4' energy: -150.206 flat angles C4'-P-C4' energy: -161.208 flat angles P-C4'-P energy: -106.305 tors. eta vs tors. theta energy: -175.745 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2071.624563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.624563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.757241 (E_RNA) where: Base-Base interactions energy: -1415.286 where: short stacking energy: -607.149 Base-Backbone interact. energy: -1.914 local terms energy: -655.557296 where: bonds (distance) C4'-P energy: -121.498 bonds (distance) P-C4' energy: -156.467 flat angles C4'-P-C4' energy: -145.101 flat angles P-C4'-P energy: -87.055 tors. eta vs tors. theta energy: -145.437 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1864.061573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.492661 (E_RNA) where: Base-Base interactions energy: -1236.817 where: short stacking energy: -530.480 Base-Backbone interact. energy: -0.054 local terms energy: -627.621491 where: bonds (distance) C4'-P energy: -128.326 bonds (distance) P-C4' energy: -143.726 flat angles C4'-P-C4' energy: -146.396 flat angles P-C4'-P energy: -94.493 tors. eta vs tors. theta energy: -114.680 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1551.643245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.293686 (E_RNA) where: Base-Base interactions energy: -999.465 where: short stacking energy: -468.191 Base-Backbone interact. energy: 2.613 local terms energy: -555.441121 where: bonds (distance) C4'-P energy: -117.151 bonds (distance) P-C4' energy: -126.755 flat angles C4'-P-C4' energy: -130.725 flat angles P-C4'-P energy: -89.945 tors. eta vs tors. theta energy: -90.865 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1206.190727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.190727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.289225 (E_RNA) where: Base-Base interactions energy: -710.648 where: short stacking energy: -366.217 Base-Backbone interact. energy: 2.604 local terms energy: -499.245681 where: bonds (distance) C4'-P energy: -135.549 bonds (distance) P-C4' energy: -115.670 flat angles C4'-P-C4' energy: -137.661 flat angles P-C4'-P energy: -59.208 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2942.162821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.162821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.849736 (E_RNA) where: Base-Base interactions energy: -2075.700 where: short stacking energy: -884.414 Base-Backbone interact. energy: -4.069 local terms energy: -863.080982 where: bonds (distance) C4'-P energy: -167.455 bonds (distance) P-C4' energy: -153.004 flat angles C4'-P-C4' energy: -186.702 flat angles P-C4'-P energy: -115.635 tors. eta vs tors. theta energy: -240.285 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2881.816221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.816221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.125765 (E_RNA) where: Base-Base interactions energy: -1997.564 where: short stacking energy: -857.639 Base-Backbone interact. energy: -2.799 local terms energy: -881.762979 where: bonds (distance) C4'-P energy: -149.409 bonds (distance) P-C4' energy: -162.408 flat angles C4'-P-C4' energy: -186.996 flat angles P-C4'-P energy: -129.226 tors. eta vs tors. theta energy: -253.723 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2753.863410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.863410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.054162 (E_RNA) where: Base-Base interactions energy: -1871.140 where: short stacking energy: -829.421 Base-Backbone interact. energy: -6.768 local terms energy: -876.146251 where: bonds (distance) C4'-P energy: -159.840 bonds (distance) P-C4' energy: -153.575 flat angles C4'-P-C4' energy: -189.100 flat angles P-C4'-P energy: -128.426 tors. eta vs tors. theta energy: -245.205 Dist. restrs. and SS energy: 0.191 (S_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: 180 Temperature: 1.050000 Total energy: -2674.027313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.027313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.429374 (E_RNA) where: Base-Base interactions energy: -1831.659 where: short stacking energy: -781.491 Base-Backbone interact. energy: 1.936 local terms energy: -844.706708 where: bonds (distance) C4'-P energy: -157.574 bonds (distance) P-C4' energy: -163.308 flat angles C4'-P-C4' energy: -180.993 flat angles P-C4'-P energy: -114.183 tors. eta vs tors. theta energy: -228.648 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2575.611601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.611601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.719782 (E_RNA) where: Base-Base interactions energy: -1788.806 where: short stacking energy: -779.506 Base-Backbone interact. energy: -0.198 local terms energy: -786.716262 where: bonds (distance) C4'-P energy: -144.308 bonds (distance) P-C4' energy: -145.246 flat angles C4'-P-C4' energy: -170.720 flat angles P-C4'-P energy: -113.187 tors. eta vs tors. theta energy: -213.254 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2355.956433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.956433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.673931 (E_RNA) where: Base-Base interactions energy: -1635.513 where: short stacking energy: -703.114 Base-Backbone interact. energy: -0.529 local terms energy: -720.632084 where: bonds (distance) C4'-P energy: -136.290 bonds (distance) P-C4' energy: -171.418 flat angles C4'-P-C4' energy: -155.323 flat angles P-C4'-P energy: -94.123 tors. eta vs tors. theta energy: -163.478 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2097.404412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.404412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.771847 (E_RNA) where: Base-Base interactions energy: -1431.017 where: short stacking energy: -634.405 Base-Backbone interact. energy: -4.318 local terms energy: -662.437420 where: bonds (distance) C4'-P energy: -116.975 bonds (distance) P-C4' energy: -152.286 flat angles C4'-P-C4' energy: -161.712 flat angles P-C4'-P energy: -88.177 tors. eta vs tors. theta energy: -143.288 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1910.552348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.552348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.747705 (E_RNA) where: Base-Base interactions energy: -1272.402 where: short stacking energy: -554.770 Base-Backbone interact. energy: -2.283 local terms energy: -636.063190 where: bonds (distance) C4'-P energy: -138.525 bonds (distance) P-C4' energy: -154.583 flat angles C4'-P-C4' energy: -135.591 flat angles P-C4'-P energy: -91.521 tors. eta vs tors. theta energy: -115.843 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1622.368733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.077856 (E_RNA) where: Base-Base interactions energy: -1027.561 where: short stacking energy: -460.840 Base-Backbone interact. energy: 5.241 local terms energy: -600.757675 where: bonds (distance) C4'-P energy: -134.908 bonds (distance) P-C4' energy: -157.567 flat angles C4'-P-C4' energy: -151.622 flat angles P-C4'-P energy: -68.710 tors. eta vs tors. theta energy: -87.950 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1190.427780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.427780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.156035 (E_RNA) where: Base-Base interactions energy: -676.544 where: short stacking energy: -327.414 Base-Backbone interact. energy: 0.241 local terms energy: -514.853532 where: bonds (distance) C4'-P energy: -144.792 bonds (distance) P-C4' energy: -144.279 flat angles C4'-P-C4' energy: -123.172 flat angles P-C4'-P energy: -86.567 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.728 (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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2957.263393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.263393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.847612 (E_RNA) where: Base-Base interactions energy: -2059.216 where: short stacking energy: -886.771 Base-Backbone interact. energy: -1.390 local terms energy: -897.241652 where: bonds (distance) C4'-P energy: -169.953 bonds (distance) P-C4' energy: -170.816 flat angles C4'-P-C4' energy: -186.611 flat angles P-C4'-P energy: -130.367 tors. eta vs tors. theta energy: -239.495 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2860.330024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.330024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.089461 (E_RNA) where: Base-Base interactions energy: -1998.820 where: short stacking energy: -888.590 Base-Backbone interact. energy: -1.028 local terms energy: -861.241909 where: bonds (distance) C4'-P energy: -152.971 bonds (distance) P-C4' energy: -148.667 flat angles C4'-P-C4' energy: -191.542 flat angles P-C4'-P energy: -116.879 tors. eta vs tors. theta energy: -251.182 Dist. restrs. and SS energy: 0.759 (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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2760.223160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.223160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.314687 (E_RNA) where: Base-Base interactions energy: -1919.781 where: short stacking energy: -842.494 Base-Backbone interact. energy: -3.195 local terms energy: -838.338712 where: bonds (distance) C4'-P energy: -156.918 bonds (distance) P-C4' energy: -152.762 flat angles C4'-P-C4' energy: -181.361 flat angles P-C4'-P energy: -115.683 tors. eta vs tors. theta energy: -231.615 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2643.934823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.934823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.800766 (E_RNA) where: Base-Base interactions energy: -1805.603 where: short stacking energy: -805.102 Base-Backbone interact. energy: 2.063 local terms energy: -841.260881 where: bonds (distance) C4'-P energy: -163.509 bonds (distance) P-C4' energy: -150.314 flat angles C4'-P-C4' energy: -197.211 flat angles P-C4'-P energy: -118.574 tors. eta vs tors. theta energy: -211.652 Dist. restrs. and SS energy: 0.866 (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: 181 Temperature: 1.100000 Total energy: -2571.524432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.524432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.446223 (E_RNA) where: Base-Base interactions energy: -1759.488 where: short stacking energy: -763.902 Base-Backbone interact. energy: -3.084 local terms energy: -809.873853 where: bonds (distance) C4'-P energy: -154.148 bonds (distance) P-C4' energy: -151.746 flat angles C4'-P-C4' energy: -174.872 flat angles P-C4'-P energy: -126.207 tors. eta vs tors. theta energy: -202.901 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2354.967789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.967789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.589709 (E_RNA) where: Base-Base interactions energy: -1622.406 where: short stacking energy: -716.007 Base-Backbone interact. energy: -4.695 local terms energy: -728.489157 where: bonds (distance) C4'-P energy: -138.128 bonds (distance) P-C4' energy: -129.300 flat angles C4'-P-C4' energy: -176.601 flat angles P-C4'-P energy: -102.411 tors. eta vs tors. theta energy: -182.050 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2088.751414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.751414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.995808 (E_RNA) where: Base-Base interactions energy: -1396.112 where: short stacking energy: -608.804 Base-Backbone interact. energy: -5.294 local terms energy: -687.589965 where: bonds (distance) C4'-P energy: -137.961 bonds (distance) P-C4' energy: -141.193 flat angles C4'-P-C4' energy: -158.384 flat angles P-C4'-P energy: -81.836 tors. eta vs tors. theta energy: -168.215 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1902.531508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.531508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.229794 (E_RNA) where: Base-Base interactions energy: -1300.600 where: short stacking energy: -561.119 Base-Backbone interact. energy: -3.665 local terms energy: -598.964134 where: bonds (distance) C4'-P energy: -135.942 bonds (distance) P-C4' energy: -127.450 flat angles C4'-P-C4' energy: -134.892 flat angles P-C4'-P energy: -87.788 tors. eta vs tors. theta energy: -112.893 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1620.056960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.056960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.716907 (E_RNA) where: Base-Base interactions energy: -1030.932 where: short stacking energy: -488.256 Base-Backbone interact. energy: -4.654 local terms energy: -585.131319 where: bonds (distance) C4'-P energy: -119.791 bonds (distance) P-C4' energy: -147.923 flat angles C4'-P-C4' energy: -145.184 flat angles P-C4'-P energy: -72.487 tors. eta vs tors. theta energy: -99.746 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1183.464498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.464498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.888466 (E_RNA) where: Base-Base interactions energy: -665.089 where: short stacking energy: -325.618 Base-Backbone interact. energy: 2.866 local terms energy: -521.665656 where: bonds (distance) C4'-P energy: -130.760 bonds (distance) P-C4' energy: -152.132 flat angles C4'-P-C4' energy: -136.901 flat angles P-C4'-P energy: -70.312 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -3020.066281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.066281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.320984 (E_RNA) where: Base-Base interactions energy: -2127.074 where: short stacking energy: -904.626 Base-Backbone interact. energy: -2.360 local terms energy: -890.886371 where: bonds (distance) C4'-P energy: -164.848 bonds (distance) P-C4' energy: -160.254 flat angles C4'-P-C4' energy: -189.957 flat angles P-C4'-P energy: -131.526 tors. eta vs tors. theta energy: -244.303 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2835.129391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.129391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.555200 (E_RNA) where: Base-Base interactions energy: -1944.730 where: short stacking energy: -845.503 Base-Backbone interact. energy: 0.724 local terms energy: -891.548816 where: bonds (distance) C4'-P energy: -157.916 bonds (distance) P-C4' energy: -173.355 flat angles C4'-P-C4' energy: -183.486 flat angles P-C4'-P energy: -132.990 tors. eta vs tors. theta energy: -243.802 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2772.485428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.485428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.761602 (E_RNA) where: Base-Base interactions energy: -1921.830 where: short stacking energy: -847.383 Base-Backbone interact. energy: -4.484 local terms energy: -846.448167 where: bonds (distance) C4'-P energy: -152.035 bonds (distance) P-C4' energy: -161.962 flat angles C4'-P-C4' energy: -177.681 flat angles P-C4'-P energy: -112.854 tors. eta vs tors. theta energy: -241.917 Dist. restrs. and SS energy: 0.276 (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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2611.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.184080 (E_RNA) where: Base-Base interactions energy: -1769.769 where: short stacking energy: -791.162 Base-Backbone interact. energy: -2.870 local terms energy: -839.545729 where: bonds (distance) C4'-P energy: -150.560 bonds (distance) P-C4' energy: -159.359 flat angles C4'-P-C4' energy: -187.047 flat angles P-C4'-P energy: -112.745 tors. eta vs tors. theta energy: -229.835 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2522.593213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.593213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.950732 (E_RNA) where: Base-Base interactions energy: -1713.007 where: short stacking energy: -731.887 Base-Backbone interact. energy: -2.114 local terms energy: -809.829939 where: bonds (distance) C4'-P energy: -141.377 bonds (distance) P-C4' energy: -167.539 flat angles C4'-P-C4' energy: -167.253 flat angles P-C4'-P energy: -118.365 tors. eta vs tors. theta energy: -215.296 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2378.551834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.551834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.396472 (E_RNA) where: Base-Base interactions energy: -1630.739 where: short stacking energy: -708.121 Base-Backbone interact. energy: -1.768 local terms energy: -746.889386 where: bonds (distance) C4'-P energy: -132.361 bonds (distance) P-C4' energy: -133.451 flat angles C4'-P-C4' energy: -166.750 flat angles P-C4'-P energy: -109.902 tors. eta vs tors. theta energy: -204.426 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2097.346109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.346109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.974066 (E_RNA) where: Base-Base interactions energy: -1431.191 where: short stacking energy: -638.362 Base-Backbone interact. energy: -0.448 local terms energy: -666.335486 where: bonds (distance) C4'-P energy: -123.074 bonds (distance) P-C4' energy: -135.582 flat angles C4'-P-C4' energy: -162.850 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -150.241 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1870.902136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.902136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.550554 (E_RNA) where: Base-Base interactions energy: -1242.123 where: short stacking energy: -559.903 Base-Backbone interact. energy: 6.455 local terms energy: -635.883043 where: bonds (distance) C4'-P energy: -126.086 bonds (distance) P-C4' energy: -137.799 flat angles C4'-P-C4' energy: -148.034 flat angles P-C4'-P energy: -95.852 tors. eta vs tors. theta energy: -128.112 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1631.446194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.446194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.097104 (E_RNA) where: Base-Base interactions energy: -1095.806 where: short stacking energy: -529.797 Base-Backbone interact. energy: -0.117 local terms energy: -536.173731 where: bonds (distance) C4'-P energy: -106.123 bonds (distance) P-C4' energy: -135.324 flat angles C4'-P-C4' energy: -129.070 flat angles P-C4'-P energy: -81.577 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1194.928438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.928438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.001972 (E_RNA) where: Base-Base interactions energy: -731.266 where: short stacking energy: -359.933 Base-Backbone interact. energy: -1.327 local terms energy: -463.408487 where: bonds (distance) C4'-P energy: -124.981 bonds (distance) P-C4' energy: -125.896 flat angles C4'-P-C4' energy: -110.213 flat angles P-C4'-P energy: -65.565 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -3000.346596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.346596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.914172 (E_RNA) where: Base-Base interactions energy: -2093.810 where: short stacking energy: -903.507 Base-Backbone interact. energy: -1.019 local terms energy: -906.085070 where: bonds (distance) C4'-P energy: -171.012 bonds (distance) P-C4' energy: -156.396 flat angles C4'-P-C4' energy: -186.947 flat angles P-C4'-P energy: -142.264 tors. eta vs tors. theta energy: -249.466 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2835.229777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.229777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.480138 (E_RNA) where: Base-Base interactions energy: -1957.524 where: short stacking energy: -887.135 Base-Backbone interact. energy: -2.222 local terms energy: -875.734011 where: bonds (distance) C4'-P energy: -152.540 bonds (distance) P-C4' energy: -160.727 flat angles C4'-P-C4' energy: -178.629 flat angles P-C4'-P energy: -132.522 tors. eta vs tors. theta energy: -251.316 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2753.647487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.647487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.861290 (E_RNA) where: Base-Base interactions energy: -1945.727 where: short stacking energy: -846.865 Base-Backbone interact. energy: -1.462 local terms energy: -806.672112 where: bonds (distance) C4'-P energy: -159.717 bonds (distance) P-C4' energy: -148.207 flat angles C4'-P-C4' energy: -175.044 flat angles P-C4'-P energy: -101.564 tors. eta vs tors. theta energy: -222.140 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2647.695334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.695334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.973944 (E_RNA) where: Base-Base interactions energy: -1828.107 where: short stacking energy: -815.616 Base-Backbone interact. energy: -3.819 local terms energy: -816.047930 where: bonds (distance) C4'-P energy: -163.471 bonds (distance) P-C4' energy: -139.778 flat angles C4'-P-C4' energy: -169.714 flat angles P-C4'-P energy: -117.600 tors. eta vs tors. theta energy: -225.485 Dist. restrs. and SS energy: 0.279 (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: 183 Temperature: 1.100000 Total energy: -2497.312516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.312516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.927113 (E_RNA) where: Base-Base interactions energy: -1714.360 where: short stacking energy: -741.911 Base-Backbone interact. energy: -0.608 local terms energy: -782.959303 where: bonds (distance) C4'-P energy: -158.465 bonds (distance) P-C4' energy: -142.436 flat angles C4'-P-C4' energy: -175.536 flat angles P-C4'-P energy: -110.614 tors. eta vs tors. theta energy: -195.910 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2360.822512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.822512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.225030 (E_RNA) where: Base-Base interactions energy: -1625.892 where: short stacking energy: -688.077 Base-Backbone interact. energy: -1.681 local terms energy: -733.652131 where: bonds (distance) C4'-P energy: -149.405 bonds (distance) P-C4' energy: -130.389 flat angles C4'-P-C4' energy: -160.739 flat angles P-C4'-P energy: -100.029 tors. eta vs tors. theta energy: -193.090 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2098.431479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.431479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.722407 (E_RNA) where: Base-Base interactions energy: -1420.698 where: short stacking energy: -618.170 Base-Backbone interact. energy: 0.426 local terms energy: -678.450422 where: bonds (distance) C4'-P energy: -132.669 bonds (distance) P-C4' energy: -164.850 flat angles C4'-P-C4' energy: -150.502 flat angles P-C4'-P energy: -88.886 tors. eta vs tors. theta energy: -141.543 Dist. restrs. and SS energy: 0.291 (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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1808.541896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.541896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.249450 (E_RNA) where: Base-Base interactions energy: -1220.998 where: short stacking energy: -538.744 Base-Backbone interact. energy: 2.001 local terms energy: -590.252582 where: bonds (distance) C4'-P energy: -120.930 bonds (distance) P-C4' energy: -136.744 flat angles C4'-P-C4' energy: -160.598 flat angles P-C4'-P energy: -72.831 tors. eta vs tors. theta energy: -99.149 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1579.592596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.592596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.063115 (E_RNA) where: Base-Base interactions energy: -1005.802 where: short stacking energy: -489.881 Base-Backbone interact. energy: -2.432 local terms energy: -572.828476 where: bonds (distance) C4'-P energy: -126.183 bonds (distance) P-C4' energy: -124.684 flat angles C4'-P-C4' energy: -157.840 flat angles P-C4'-P energy: -72.665 tors. eta vs tors. theta energy: -91.457 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1208.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.646062 (E_RNA) where: Base-Base interactions energy: -703.265 where: short stacking energy: -334.483 Base-Backbone interact. energy: 0.862 local terms energy: -506.242325 where: bonds (distance) C4'-P energy: -122.890 bonds (distance) P-C4' energy: -135.114 flat angles C4'-P-C4' energy: -131.084 flat angles P-C4'-P energy: -86.678 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.622 (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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -3019.196821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.196821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.699791 (E_RNA) where: Base-Base interactions energy: -2121.687 where: short stacking energy: -914.160 Base-Backbone interact. energy: -0.245 local terms energy: -897.767787 where: bonds (distance) C4'-P energy: -159.581 bonds (distance) P-C4' energy: -165.090 flat angles C4'-P-C4' energy: -189.694 flat angles P-C4'-P energy: -139.407 tors. eta vs tors. theta energy: -243.997 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2867.017771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.017771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.269652 (E_RNA) where: Base-Base interactions energy: -1987.989 where: short stacking energy: -869.340 Base-Backbone interact. energy: -1.870 local terms energy: -877.410009 where: bonds (distance) C4'-P energy: -157.581 bonds (distance) P-C4' energy: -173.847 flat angles C4'-P-C4' energy: -174.367 flat angles P-C4'-P energy: -128.697 tors. eta vs tors. theta energy: -242.918 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2790.229675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.229675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.571467 (E_RNA) where: Base-Base interactions energy: -1941.996 where: short stacking energy: -855.100 Base-Backbone interact. energy: -4.383 local terms energy: -844.192574 where: bonds (distance) C4'-P energy: -145.286 bonds (distance) P-C4' energy: -174.624 flat angles C4'-P-C4' energy: -170.341 flat angles P-C4'-P energy: -117.623 tors. eta vs tors. theta energy: -236.318 Dist. restrs. and SS energy: 0.342 (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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2610.654396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.654396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.882059 (E_RNA) where: Base-Base interactions energy: -1820.451 where: short stacking energy: -791.127 Base-Backbone interact. energy: -2.527 local terms energy: -787.903834 where: bonds (distance) C4'-P energy: -145.783 bonds (distance) P-C4' energy: -148.722 flat angles C4'-P-C4' energy: -169.054 flat angles P-C4'-P energy: -101.195 tors. eta vs tors. theta energy: -223.150 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2517.029538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.029538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.209590 (E_RNA) where: Base-Base interactions energy: -1730.527 where: short stacking energy: -771.826 Base-Backbone interact. energy: -2.410 local terms energy: -785.273150 where: bonds (distance) C4'-P energy: -137.448 bonds (distance) P-C4' energy: -139.045 flat angles C4'-P-C4' energy: -180.042 flat angles P-C4'-P energy: -123.627 tors. eta vs tors. theta energy: -205.112 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2382.611662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.611662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.271282 (E_RNA) where: Base-Base interactions energy: -1633.280 where: short stacking energy: -717.290 Base-Backbone interact. energy: -2.343 local terms energy: -747.647669 where: bonds (distance) C4'-P energy: -125.884 bonds (distance) P-C4' energy: -151.006 flat angles C4'-P-C4' energy: -167.923 flat angles P-C4'-P energy: -103.528 tors. eta vs tors. theta energy: -199.307 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2101.410928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.410928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.622433 (E_RNA) where: Base-Base interactions energy: -1407.159 where: short stacking energy: -629.206 Base-Backbone interact. energy: -1.406 local terms energy: -694.057642 where: bonds (distance) C4'-P energy: -145.691 bonds (distance) P-C4' energy: -148.895 flat angles C4'-P-C4' energy: -153.823 flat angles P-C4'-P energy: -87.106 tors. eta vs tors. theta energy: -158.542 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1806.770913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.770913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.059664 (E_RNA) where: Base-Base interactions energy: -1205.492 where: short stacking energy: -538.701 Base-Backbone interact. energy: 0.518 local terms energy: -602.085995 where: bonds (distance) C4'-P energy: -138.853 bonds (distance) P-C4' energy: -149.647 flat angles C4'-P-C4' energy: -134.251 flat angles P-C4'-P energy: -68.965 tors. eta vs tors. theta energy: -110.370 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1591.748202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.748202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.457899 (E_RNA) where: Base-Base interactions energy: -1026.925 where: short stacking energy: -477.001 Base-Backbone interact. energy: 0.538 local terms energy: -566.070958 where: bonds (distance) C4'-P energy: -130.843 bonds (distance) P-C4' energy: -118.032 flat angles C4'-P-C4' energy: -145.789 flat angles P-C4'-P energy: -89.522 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1286.746705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.746705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.432511 (E_RNA) where: Base-Base interactions energy: -786.102 where: short stacking energy: -357.397 Base-Backbone interact. energy: 1.683 local terms energy: -503.014138 where: bonds (distance) C4'-P energy: -127.581 bonds (distance) P-C4' energy: -142.456 flat angles C4'-P-C4' energy: -116.691 flat angles P-C4'-P energy: -75.457 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -3016.171353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.171353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.650232 (E_RNA) where: Base-Base interactions energy: -2129.432 where: short stacking energy: -891.540 Base-Backbone interact. energy: -4.145 local terms energy: -883.073477 where: bonds (distance) C4'-P energy: -168.947 bonds (distance) P-C4' energy: -174.648 flat angles C4'-P-C4' energy: -183.723 flat angles P-C4'-P energy: -116.585 tors. eta vs tors. theta energy: -239.171 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2910.223421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.223421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.198874 (E_RNA) where: Base-Base interactions energy: -2009.542 where: short stacking energy: -895.056 Base-Backbone interact. energy: 1.234 local terms energy: -902.889915 where: bonds (distance) C4'-P energy: -159.320 bonds (distance) P-C4' energy: -151.527 flat angles C4'-P-C4' energy: -196.917 flat angles P-C4'-P energy: -139.044 tors. eta vs tors. theta energy: -256.082 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2797.390909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.390909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.739948 (E_RNA) where: Base-Base interactions energy: -1945.483 where: short stacking energy: -858.206 Base-Backbone interact. energy: -2.179 local terms energy: -850.078121 where: bonds (distance) C4'-P energy: -152.108 bonds (distance) P-C4' energy: -168.662 flat angles C4'-P-C4' energy: -188.263 flat angles P-C4'-P energy: -107.784 tors. eta vs tors. theta energy: -233.262 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2604.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.328577 (E_RNA) where: Base-Base interactions energy: -1815.853 where: short stacking energy: -816.766 Base-Backbone interact. energy: 1.430 local terms energy: -791.904978 where: bonds (distance) C4'-P energy: -123.010 bonds (distance) P-C4' energy: -162.330 flat angles C4'-P-C4' energy: -173.127 flat angles P-C4'-P energy: -116.655 tors. eta vs tors. theta energy: -216.782 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2554.669465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.669465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.136913 (E_RNA) where: Base-Base interactions energy: -1783.341 where: short stacking energy: -755.750 Base-Backbone interact. energy: -3.263 local terms energy: -768.533379 where: bonds (distance) C4'-P energy: -139.894 bonds (distance) P-C4' energy: -138.649 flat angles C4'-P-C4' energy: -174.089 flat angles P-C4'-P energy: -104.970 tors. eta vs tors. theta energy: -210.931 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2410.044223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.044223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.549682 (E_RNA) where: Base-Base interactions energy: -1680.220 where: short stacking energy: -729.156 Base-Backbone interact. energy: -3.041 local terms energy: -727.289153 where: bonds (distance) C4'-P energy: -138.245 bonds (distance) P-C4' energy: -134.737 flat angles C4'-P-C4' energy: -169.362 flat angles P-C4'-P energy: -112.042 tors. eta vs tors. theta energy: -172.903 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1987.924951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.924951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.326171 (E_RNA) where: Base-Base interactions energy: -1353.261 where: short stacking energy: -593.140 Base-Backbone interact. energy: -2.447 local terms energy: -632.617801 where: bonds (distance) C4'-P energy: -120.214 bonds (distance) P-C4' energy: -145.916 flat angles C4'-P-C4' energy: -135.570 flat angles P-C4'-P energy: -90.544 tors. eta vs tors. theta energy: -140.374 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1862.464834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.464834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.517070 (E_RNA) where: Base-Base interactions energy: -1242.761 where: short stacking energy: -561.120 Base-Backbone interact. energy: -5.566 local terms energy: -615.190337 where: bonds (distance) C4'-P energy: -142.192 bonds (distance) P-C4' energy: -126.781 flat angles C4'-P-C4' energy: -140.267 flat angles P-C4'-P energy: -91.339 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1600.534292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.534292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.128028 (E_RNA) where: Base-Base interactions energy: -1017.068 where: short stacking energy: -484.269 Base-Backbone interact. energy: 0.188 local terms energy: -584.248402 where: bonds (distance) C4'-P energy: -127.012 bonds (distance) P-C4' energy: -120.812 flat angles C4'-P-C4' energy: -148.436 flat angles P-C4'-P energy: -96.239 tors. eta vs tors. theta energy: -91.749 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1311.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.476819 (E_RNA) where: Base-Base interactions energy: -808.547 where: short stacking energy: -392.885 Base-Backbone interact. energy: -0.685 local terms energy: -503.244890 where: bonds (distance) C4'-P energy: -123.738 bonds (distance) P-C4' energy: -114.379 flat angles C4'-P-C4' energy: -132.171 flat angles P-C4'-P energy: -78.027 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 0.936 (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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2967.577523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.577523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.839959 (E_RNA) where: Base-Base interactions energy: -2051.549 where: short stacking energy: -931.883 Base-Backbone interact. energy: -4.394 local terms energy: -911.896826 where: bonds (distance) C4'-P energy: -157.569 bonds (distance) P-C4' energy: -165.208 flat angles C4'-P-C4' energy: -193.115 flat angles P-C4'-P energy: -128.254 tors. eta vs tors. theta energy: -267.750 Dist. restrs. and SS energy: 0.262 (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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2973.911859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.911859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.540243 (E_RNA) where: Base-Base interactions energy: -2094.531 where: short stacking energy: -903.358 Base-Backbone interact. energy: 0.818 local terms energy: -880.827166 where: bonds (distance) C4'-P energy: -151.835 bonds (distance) P-C4' energy: -166.968 flat angles C4'-P-C4' energy: -191.714 flat angles P-C4'-P energy: -128.173 tors. eta vs tors. theta energy: -242.137 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2769.389146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.389146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.940539 (E_RNA) where: Base-Base interactions energy: -1903.016 where: short stacking energy: -829.182 Base-Backbone interact. energy: -2.260 local terms energy: -864.664484 where: bonds (distance) C4'-P energy: -153.106 bonds (distance) P-C4' energy: -176.916 flat angles C4'-P-C4' energy: -176.745 flat angles P-C4'-P energy: -126.584 tors. eta vs tors. theta energy: -231.313 Dist. restrs. and SS energy: 0.551 (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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2616.931868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.931868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.681998 (E_RNA) where: Base-Base interactions energy: -1794.882 where: short stacking energy: -779.224 Base-Backbone interact. energy: 0.288 local terms energy: -823.088209 where: bonds (distance) C4'-P energy: -149.179 bonds (distance) P-C4' energy: -156.455 flat angles C4'-P-C4' energy: -178.687 flat angles P-C4'-P energy: -110.618 tors. eta vs tors. theta energy: -228.149 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2511.228310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.228310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.839979 (E_RNA) where: Base-Base interactions energy: -1735.512 where: short stacking energy: -768.043 Base-Backbone interact. energy: -2.061 local terms energy: -774.267030 where: bonds (distance) C4'-P energy: -152.168 bonds (distance) P-C4' energy: -161.442 flat angles C4'-P-C4' energy: -146.429 flat angles P-C4'-P energy: -111.240 tors. eta vs tors. theta energy: -202.988 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2390.057603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.057603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.454048 (E_RNA) where: Base-Base interactions energy: -1629.437 where: short stacking energy: -688.259 Base-Backbone interact. energy: 0.619 local terms energy: -762.636322 where: bonds (distance) C4'-P energy: -147.116 bonds (distance) P-C4' energy: -154.983 flat angles C4'-P-C4' energy: -159.774 flat angles P-C4'-P energy: -97.825 tors. eta vs tors. theta energy: -202.938 Dist. restrs. and SS energy: 1.396 (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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1897.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.710025 (E_RNA) where: Base-Base interactions energy: -1261.633 where: short stacking energy: -561.053 Base-Backbone interact. energy: -2.711 local terms energy: -634.366136 where: bonds (distance) C4'-P energy: -128.748 bonds (distance) P-C4' energy: -129.351 flat angles C4'-P-C4' energy: -156.841 flat angles P-C4'-P energy: -91.550 tors. eta vs tors. theta energy: -127.876 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1883.034400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.034400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.382631 (E_RNA) where: Base-Base interactions energy: -1260.486 where: short stacking energy: -581.240 Base-Backbone interact. energy: 2.661 local terms energy: -625.557237 where: bonds (distance) C4'-P energy: -126.836 bonds (distance) P-C4' energy: -120.113 flat angles C4'-P-C4' energy: -155.895 flat angles P-C4'-P energy: -102.906 tors. eta vs tors. theta energy: -119.808 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1568.615745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.615745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.110023 (E_RNA) where: Base-Base interactions energy: -1026.702 where: short stacking energy: -466.009 Base-Backbone interact. energy: -2.039 local terms energy: -540.368783 where: bonds (distance) C4'-P energy: -112.366 bonds (distance) P-C4' energy: -134.243 flat angles C4'-P-C4' energy: -129.065 flat angles P-C4'-P energy: -77.607 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1268.513618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.513618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.866406 (E_RNA) where: Base-Base interactions energy: -779.811 where: short stacking energy: -397.825 Base-Backbone interact. energy: 5.409 local terms energy: -495.464007 where: bonds (distance) C4'-P energy: -112.616 bonds (distance) P-C4' energy: -126.615 flat angles C4'-P-C4' energy: -117.262 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 1.353 (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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2965.831496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.831496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.996734 (E_RNA) where: Base-Base interactions energy: -2072.013 where: short stacking energy: -901.188 Base-Backbone interact. energy: -3.489 local terms energy: -890.494411 where: bonds (distance) C4'-P energy: -156.000 bonds (distance) P-C4' energy: -160.745 flat angles C4'-P-C4' energy: -184.430 flat angles P-C4'-P energy: -131.934 tors. eta vs tors. theta energy: -257.384 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2952.294921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.294921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.037144 (E_RNA) where: Base-Base interactions energy: -2072.103 where: short stacking energy: -898.022 Base-Backbone interact. energy: 2.497 local terms energy: -883.431370 where: bonds (distance) C4'-P energy: -155.129 bonds (distance) P-C4' energy: -166.511 flat angles C4'-P-C4' energy: -181.548 flat angles P-C4'-P energy: -125.950 tors. eta vs tors. theta energy: -254.292 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2753.967634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.967634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.201391 (E_RNA) where: Base-Base interactions energy: -1910.609 where: short stacking energy: -874.781 Base-Backbone interact. energy: 0.857 local terms energy: -844.448984 where: bonds (distance) C4'-P energy: -147.805 bonds (distance) P-C4' energy: -156.155 flat angles C4'-P-C4' energy: -196.050 flat angles P-C4'-P energy: -102.791 tors. eta vs tors. theta energy: -241.648 Dist. restrs. and SS energy: 0.234 (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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2601.528364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.528364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.532970 (E_RNA) where: Base-Base interactions energy: -1783.246 where: short stacking energy: -794.775 Base-Backbone interact. energy: -4.019 local terms energy: -815.268185 where: bonds (distance) C4'-P energy: -141.980 bonds (distance) P-C4' energy: -160.024 flat angles C4'-P-C4' energy: -181.339 flat angles P-C4'-P energy: -113.026 tors. eta vs tors. theta energy: -218.899 Dist. restrs. and SS energy: 1.005 (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: 187 Temperature: 1.100000 Total energy: -2439.105663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.105663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.302341 (E_RNA) where: Base-Base interactions energy: -1692.490 where: short stacking energy: -713.871 Base-Backbone interact. energy: 2.929 local terms energy: -749.741282 where: bonds (distance) C4'-P energy: -130.671 bonds (distance) P-C4' energy: -145.685 flat angles C4'-P-C4' energy: -165.971 flat angles P-C4'-P energy: -116.462 tors. eta vs tors. theta energy: -190.951 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2385.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.673346 (E_RNA) where: Base-Base interactions energy: -1639.471 where: short stacking energy: -722.781 Base-Backbone interact. energy: 1.695 local terms energy: -747.896919 where: bonds (distance) C4'-P energy: -144.958 bonds (distance) P-C4' energy: -153.399 flat angles C4'-P-C4' energy: -140.673 flat angles P-C4'-P energy: -112.554 tors. eta vs tors. theta energy: -196.313 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1946.403147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.403147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.277436 (E_RNA) where: Base-Base interactions energy: -1302.300 where: short stacking energy: -583.235 Base-Backbone interact. energy: 3.413 local terms energy: -648.390644 where: bonds (distance) C4'-P energy: -140.712 bonds (distance) P-C4' energy: -139.707 flat angles C4'-P-C4' energy: -152.000 flat angles P-C4'-P energy: -95.965 tors. eta vs tors. theta energy: -120.007 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1940.835074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.835074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.183509 (E_RNA) where: Base-Base interactions energy: -1304.461 where: short stacking energy: -593.715 Base-Backbone interact. energy: -1.363 local terms energy: -635.359870 where: bonds (distance) C4'-P energy: -135.789 bonds (distance) P-C4' energy: -137.528 flat angles C4'-P-C4' energy: -140.024 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -140.726 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1547.025638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.025638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.738471 (E_RNA) where: Base-Base interactions energy: -984.148 where: short stacking energy: -452.061 Base-Backbone interact. energy: -2.308 local terms energy: -561.282320 where: bonds (distance) C4'-P energy: -108.490 bonds (distance) P-C4' energy: -136.970 flat angles C4'-P-C4' energy: -147.319 flat angles P-C4'-P energy: -93.583 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1242.539633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.539633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.775933 (E_RNA) where: Base-Base interactions energy: -759.453 where: short stacking energy: -369.816 Base-Backbone interact. energy: 2.448 local terms energy: -486.771014 where: bonds (distance) C4'-P energy: -103.791 bonds (distance) P-C4' energy: -132.056 flat angles C4'-P-C4' energy: -132.583 flat angles P-C4'-P energy: -65.819 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -3014.009625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.009625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.554560 (E_RNA) where: Base-Base interactions energy: -2134.874 where: short stacking energy: -903.603 Base-Backbone interact. energy: -2.672 local terms energy: -877.009271 where: bonds (distance) C4'-P energy: -159.442 bonds (distance) P-C4' energy: -168.042 flat angles C4'-P-C4' energy: -192.073 flat angles P-C4'-P energy: -110.723 tors. eta vs tors. theta energy: -246.729 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2905.105260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.105260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.461636 (E_RNA) where: Base-Base interactions energy: -2000.451 where: short stacking energy: -874.562 Base-Backbone interact. energy: -1.929 local terms energy: -903.082051 where: bonds (distance) C4'-P energy: -172.129 bonds (distance) P-C4' energy: -170.506 flat angles C4'-P-C4' energy: -193.403 flat angles P-C4'-P energy: -120.778 tors. eta vs tors. theta energy: -246.266 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2763.590377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.590377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.005391 (E_RNA) where: Base-Base interactions energy: -1911.526 where: short stacking energy: -842.729 Base-Backbone interact. energy: -4.763 local terms energy: -847.716901 where: bonds (distance) C4'-P energy: -141.159 bonds (distance) P-C4' energy: -166.088 flat angles C4'-P-C4' energy: -191.602 flat angles P-C4'-P energy: -115.280 tors. eta vs tors. theta energy: -233.588 Dist. restrs. and SS energy: 0.415 (S_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: 188 Temperature: 1.050000 Total energy: -2578.047294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.047294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.326376 (E_RNA) where: Base-Base interactions energy: -1785.978 where: short stacking energy: -746.865 Base-Backbone interact. energy: 0.252 local terms energy: -792.600634 where: bonds (distance) C4'-P energy: -145.705 bonds (distance) P-C4' energy: -163.071 flat angles C4'-P-C4' energy: -167.662 flat angles P-C4'-P energy: -106.766 tors. eta vs tors. theta energy: -209.397 Dist. restrs. and SS energy: 0.279 (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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2457.795487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.795487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.125153 (E_RNA) where: Base-Base interactions energy: -1701.653 where: short stacking energy: -736.790 Base-Backbone interact. energy: -2.484 local terms energy: -753.988225 where: bonds (distance) C4'-P energy: -133.982 bonds (distance) P-C4' energy: -146.002 flat angles C4'-P-C4' energy: -157.742 flat angles P-C4'-P energy: -125.096 tors. eta vs tors. theta energy: -191.166 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2430.650055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.650055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.410826 (E_RNA) where: Base-Base interactions energy: -1686.539 where: short stacking energy: -738.442 Base-Backbone interact. energy: -1.102 local terms energy: -743.770158 where: bonds (distance) C4'-P energy: -127.250 bonds (distance) P-C4' energy: -153.606 flat angles C4'-P-C4' energy: -161.849 flat angles P-C4'-P energy: -104.583 tors. eta vs tors. theta energy: -196.482 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2079.709665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.709665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.721804 (E_RNA) where: Base-Base interactions energy: -1398.496 where: short stacking energy: -603.241 Base-Backbone interact. energy: 0.721 local terms energy: -683.947116 where: bonds (distance) C4'-P energy: -157.801 bonds (distance) P-C4' energy: -143.129 flat angles C4'-P-C4' energy: -148.733 flat angles P-C4'-P energy: -90.529 tors. eta vs tors. theta energy: -143.756 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1919.038073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.038073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.067439 (E_RNA) where: Base-Base interactions energy: -1273.825 where: short stacking energy: -565.292 Base-Backbone interact. energy: 1.697 local terms energy: -647.940096 where: bonds (distance) C4'-P energy: -116.510 bonds (distance) P-C4' energy: -144.457 flat angles C4'-P-C4' energy: -165.594 flat angles P-C4'-P energy: -81.998 tors. eta vs tors. theta energy: -139.381 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1593.730207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.730207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.862494 (E_RNA) where: Base-Base interactions energy: -997.369 where: short stacking energy: -463.907 Base-Backbone interact. energy: 0.522 local terms energy: -598.015438 where: bonds (distance) C4'-P energy: -158.573 bonds (distance) P-C4' energy: -143.793 flat angles C4'-P-C4' energy: -136.486 flat angles P-C4'-P energy: -74.958 tors. eta vs tors. theta energy: -84.205 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1188.623826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.623826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.480591 (E_RNA) where: Base-Base interactions energy: -708.261 where: short stacking energy: -360.205 Base-Backbone interact. energy: 5.981 local terms energy: -488.199911 where: bonds (distance) C4'-P energy: -138.294 bonds (distance) P-C4' energy: -142.323 flat angles C4'-P-C4' energy: -124.314 flat angles P-C4'-P energy: -55.279 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -3007.757847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.757847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.970258 (E_RNA) where: Base-Base interactions energy: -2122.127 where: short stacking energy: -890.941 Base-Backbone interact. energy: -4.689 local terms energy: -881.154094 where: bonds (distance) C4'-P energy: -131.391 bonds (distance) P-C4' energy: -181.442 flat angles C4'-P-C4' energy: -200.466 flat angles P-C4'-P energy: -116.787 tors. eta vs tors. theta energy: -251.069 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2881.352011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.352011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.804332 (E_RNA) where: Base-Base interactions energy: -1996.153 where: short stacking energy: -877.491 Base-Backbone interact. energy: -1.339 local terms energy: -884.312679 where: bonds (distance) C4'-P energy: -166.642 bonds (distance) P-C4' energy: -171.262 flat angles C4'-P-C4' energy: -188.500 flat angles P-C4'-P energy: -107.965 tors. eta vs tors. theta energy: -249.944 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2754.761243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.761243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.319229 (E_RNA) where: Base-Base interactions energy: -1912.507 where: short stacking energy: -838.067 Base-Backbone interact. energy: -1.730 local terms energy: -841.082627 where: bonds (distance) C4'-P energy: -163.100 bonds (distance) P-C4' energy: -165.369 flat angles C4'-P-C4' energy: -172.595 flat angles P-C4'-P energy: -105.250 tors. eta vs tors. theta energy: -234.768 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2686.789160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.789160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.884178 (E_RNA) where: Base-Base interactions energy: -1860.872 where: short stacking energy: -813.697 Base-Backbone interact. energy: 0.580 local terms energy: -826.591730 where: bonds (distance) C4'-P energy: -154.979 bonds (distance) P-C4' energy: -163.959 flat angles C4'-P-C4' energy: -170.549 flat angles P-C4'-P energy: -111.589 tors. eta vs tors. theta energy: -225.517 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2474.772300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.772300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.479793 (E_RNA) where: Base-Base interactions energy: -1727.386 where: short stacking energy: -743.523 Base-Backbone interact. energy: -5.004 local terms energy: -743.090212 where: bonds (distance) C4'-P energy: -126.525 bonds (distance) P-C4' energy: -131.739 flat angles C4'-P-C4' energy: -173.961 flat angles P-C4'-P energy: -115.381 tors. eta vs tors. theta energy: -195.484 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -2425.939771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.939771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.444559 (E_RNA) where: Base-Base interactions energy: -1667.656 where: short stacking energy: -718.103 Base-Backbone interact. energy: -0.024 local terms energy: -758.765293 where: bonds (distance) C4'-P energy: -145.501 bonds (distance) P-C4' energy: -147.998 flat angles C4'-P-C4' energy: -166.296 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -204.382 Dist. restrs. and SS energy: 0.505 (S_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: 189 Temperature: 1.200000 Total energy: -2057.602983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.602983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.258152 (E_RNA) where: Base-Base interactions energy: -1416.916 where: short stacking energy: -613.629 Base-Backbone interact. energy: 0.491 local terms energy: -641.833233 where: bonds (distance) C4'-P energy: -137.105 bonds (distance) P-C4' energy: -135.878 flat angles C4'-P-C4' energy: -145.346 flat angles P-C4'-P energy: -71.327 tors. eta vs tors. theta energy: -152.176 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1935.041985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.041985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.608259 (E_RNA) where: Base-Base interactions energy: -1294.369 where: short stacking energy: -587.991 Base-Backbone interact. energy: 4.078 local terms energy: -645.316761 where: bonds (distance) C4'-P energy: -109.201 bonds (distance) P-C4' energy: -148.687 flat angles C4'-P-C4' energy: -146.173 flat angles P-C4'-P energy: -86.865 tors. eta vs tors. theta energy: -154.390 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1605.680967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.680967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.643424 (E_RNA) where: Base-Base interactions energy: -1012.659 where: short stacking energy: -466.241 Base-Backbone interact. energy: 1.957 local terms energy: -595.941440 where: bonds (distance) C4'-P energy: -137.356 bonds (distance) P-C4' energy: -140.709 flat angles C4'-P-C4' energy: -124.082 flat angles P-C4'-P energy: -90.999 tors. eta vs tors. theta energy: -102.796 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1234.779897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.779897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.159901 (E_RNA) where: Base-Base interactions energy: -748.840 where: short stacking energy: -383.528 Base-Backbone interact. energy: -0.002 local terms energy: -486.318540 where: bonds (distance) C4'-P energy: -120.217 bonds (distance) P-C4' energy: -134.708 flat angles C4'-P-C4' energy: -117.064 flat angles P-C4'-P energy: -83.850 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.380 (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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -3032.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.132827 (E_RNA) where: Base-Base interactions energy: -2121.453 where: short stacking energy: -898.861 Base-Backbone interact. energy: -0.586 local terms energy: -911.093669 where: bonds (distance) C4'-P energy: -182.290 bonds (distance) P-C4' energy: -163.032 flat angles C4'-P-C4' energy: -187.994 flat angles P-C4'-P energy: -130.119 tors. eta vs tors. theta energy: -247.659 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2889.498604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.498604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.835167 (E_RNA) where: Base-Base interactions energy: -1992.348 where: short stacking energy: -867.940 Base-Backbone interact. energy: -3.585 local terms energy: -893.902762 where: bonds (distance) C4'-P energy: -178.079 bonds (distance) P-C4' energy: -169.721 flat angles C4'-P-C4' energy: -193.701 flat angles P-C4'-P energy: -103.403 tors. eta vs tors. theta energy: -248.999 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2748.148992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.148992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.556014 (E_RNA) where: Base-Base interactions energy: -1886.248 where: short stacking energy: -819.411 Base-Backbone interact. energy: -1.247 local terms energy: -861.060502 where: bonds (distance) C4'-P energy: -160.411 bonds (distance) P-C4' energy: -174.830 flat angles C4'-P-C4' energy: -179.896 flat angles P-C4'-P energy: -116.056 tors. eta vs tors. theta energy: -229.868 Dist. restrs. and SS energy: 0.407 (S_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: 190 Temperature: 1.050000 Total energy: -2636.902069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.902069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.767527 (E_RNA) where: Base-Base interactions energy: -1816.392 where: short stacking energy: -778.532 Base-Backbone interact. energy: -4.720 local terms energy: -816.655502 where: bonds (distance) C4'-P energy: -159.251 bonds (distance) P-C4' energy: -159.462 flat angles C4'-P-C4' energy: -175.456 flat angles P-C4'-P energy: -108.212 tors. eta vs tors. theta energy: -214.276 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2472.908997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.908997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.440057 (E_RNA) where: Base-Base interactions energy: -1686.098 where: short stacking energy: -737.099 Base-Backbone interact. energy: -6.389 local terms energy: -780.952546 where: bonds (distance) C4'-P energy: -158.717 bonds (distance) P-C4' energy: -151.939 flat angles C4'-P-C4' energy: -169.400 flat angles P-C4'-P energy: -99.428 tors. eta vs tors. theta energy: -201.468 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2317.422065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.422065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.174377 (E_RNA) where: Base-Base interactions energy: -1578.366 where: short stacking energy: -680.549 Base-Backbone interact. energy: 0.862 local terms energy: -740.670120 where: bonds (distance) C4'-P energy: -137.241 bonds (distance) P-C4' energy: -140.271 flat angles C4'-P-C4' energy: -167.777 flat angles P-C4'-P energy: -116.828 tors. eta vs tors. theta energy: -178.553 Dist. restrs. and SS energy: 0.752 (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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2027.072236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.072236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.985078 (E_RNA) where: Base-Base interactions energy: -1352.388 where: short stacking energy: -616.620 Base-Backbone interact. energy: -3.256 local terms energy: -672.341308 where: bonds (distance) C4'-P energy: -137.510 bonds (distance) P-C4' energy: -128.982 flat angles C4'-P-C4' energy: -171.710 flat angles P-C4'-P energy: -99.218 tors. eta vs tors. theta energy: -134.921 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1933.031544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.480759 (E_RNA) where: Base-Base interactions energy: -1313.693 where: short stacking energy: -583.925 Base-Backbone interact. energy: 0.207 local terms energy: -619.995115 where: bonds (distance) C4'-P energy: -134.771 bonds (distance) P-C4' energy: -139.713 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -66.661 tors. eta vs tors. theta energy: -127.049 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1624.073629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.042633 (E_RNA) where: Base-Base interactions energy: -1068.035 where: short stacking energy: -465.547 Base-Backbone interact. energy: 0.478 local terms energy: -557.485760 where: bonds (distance) C4'-P energy: -124.199 bonds (distance) P-C4' energy: -153.634 flat angles C4'-P-C4' energy: -127.541 flat angles P-C4'-P energy: -82.506 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1205.532936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.532936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.613499 (E_RNA) where: Base-Base interactions energy: -722.958 where: short stacking energy: -371.327 Base-Backbone interact. energy: 4.611 local terms energy: -488.266491 where: bonds (distance) C4'-P energy: -115.269 bonds (distance) P-C4' energy: -128.253 flat angles C4'-P-C4' energy: -115.192 flat angles P-C4'-P energy: -76.220 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -3055.614707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.614707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.820681 (E_RNA) where: Base-Base interactions energy: -2172.369 where: short stacking energy: -899.479 Base-Backbone interact. energy: -5.357 local terms energy: -878.094917 where: bonds (distance) C4'-P energy: -165.831 bonds (distance) P-C4' energy: -158.067 flat angles C4'-P-C4' energy: -187.232 flat angles P-C4'-P energy: -129.326 tors. eta vs tors. theta energy: -237.639 Dist. restrs. and SS energy: 0.206 (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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2876.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.643242 (E_RNA) where: Base-Base interactions energy: -1998.610 where: short stacking energy: -880.784 Base-Backbone interact. energy: -4.207 local terms energy: -874.826552 where: bonds (distance) C4'-P energy: -158.679 bonds (distance) P-C4' energy: -158.359 flat angles C4'-P-C4' energy: -192.698 flat angles P-C4'-P energy: -125.229 tors. eta vs tors. theta energy: -239.861 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2731.178341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.178341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.385986 (E_RNA) where: Base-Base interactions energy: -1873.595 where: short stacking energy: -812.501 Base-Backbone interact. energy: -8.173 local terms energy: -849.618024 where: bonds (distance) C4'-P energy: -149.438 bonds (distance) P-C4' energy: -167.771 flat angles C4'-P-C4' energy: -188.736 flat angles P-C4'-P energy: -119.113 tors. eta vs tors. theta energy: -224.561 Dist. restrs. and SS energy: 0.208 (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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2615.092648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.092648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.624103 (E_RNA) where: Base-Base interactions energy: -1825.951 where: short stacking energy: -799.325 Base-Backbone interact. energy: -2.468 local terms energy: -787.204677 where: bonds (distance) C4'-P energy: -132.894 bonds (distance) P-C4' energy: -130.197 flat angles C4'-P-C4' energy: -177.199 flat angles P-C4'-P energy: -128.737 tors. eta vs tors. theta energy: -218.178 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2523.518507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.518507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.227799 (E_RNA) where: Base-Base interactions energy: -1750.940 where: short stacking energy: -775.081 Base-Backbone interact. energy: -2.381 local terms energy: -770.906446 where: bonds (distance) C4'-P energy: -129.820 bonds (distance) P-C4' energy: -156.758 flat angles C4'-P-C4' energy: -181.160 flat angles P-C4'-P energy: -94.664 tors. eta vs tors. theta energy: -208.503 Dist. restrs. and SS energy: 0.709 (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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2385.111309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.111309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.511192 (E_RNA) where: Base-Base interactions energy: -1634.704 where: short stacking energy: -698.585 Base-Backbone interact. energy: -4.940 local terms energy: -745.867196 where: bonds (distance) C4'-P energy: -142.833 bonds (distance) P-C4' energy: -153.541 flat angles C4'-P-C4' energy: -170.625 flat angles P-C4'-P energy: -97.052 tors. eta vs tors. theta energy: -181.816 Dist. restrs. and SS energy: 0.400 (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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2080.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.145351 (E_RNA) where: Base-Base interactions energy: -1429.028 where: short stacking energy: -637.020 Base-Backbone interact. energy: -1.481 local terms energy: -651.636276 where: bonds (distance) C4'-P energy: -117.656 bonds (distance) P-C4' energy: -150.164 flat angles C4'-P-C4' energy: -149.496 flat angles P-C4'-P energy: -89.394 tors. eta vs tors. theta energy: -144.927 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1952.442310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.442310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.397995 (E_RNA) where: Base-Base interactions energy: -1306.671 where: short stacking energy: -585.048 Base-Backbone interact. energy: -0.399 local terms energy: -646.328030 where: bonds (distance) C4'-P energy: -147.352 bonds (distance) P-C4' energy: -127.169 flat angles C4'-P-C4' energy: -151.033 flat angles P-C4'-P energy: -87.086 tors. eta vs tors. theta energy: -133.688 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1627.094521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.094521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.860125 (E_RNA) where: Base-Base interactions energy: -1065.675 where: short stacking energy: -479.748 Base-Backbone interact. energy: 1.673 local terms energy: -563.857544 where: bonds (distance) C4'-P energy: -125.645 bonds (distance) P-C4' energy: -136.163 flat angles C4'-P-C4' energy: -134.207 flat angles P-C4'-P energy: -74.222 tors. eta vs tors. theta energy: -93.621 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1225.044725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.044725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.600121 (E_RNA) where: Base-Base interactions energy: -726.171 where: short stacking energy: -345.213 Base-Backbone interact. energy: -0.964 local terms energy: -498.465914 where: bonds (distance) C4'-P energy: -116.887 bonds (distance) P-C4' energy: -155.300 flat angles C4'-P-C4' energy: -118.953 flat angles P-C4'-P energy: -78.643 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -3063.215176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.215176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.840352 (E_RNA) where: Base-Base interactions energy: -2160.935 where: short stacking energy: -923.729 Base-Backbone interact. energy: -4.860 local terms energy: -898.045966 where: bonds (distance) C4'-P energy: -151.988 bonds (distance) P-C4' energy: -170.656 flat angles C4'-P-C4' energy: -193.869 flat angles P-C4'-P energy: -131.671 tors. eta vs tors. theta energy: -249.863 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2905.747132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.747132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.381639 (E_RNA) where: Base-Base interactions energy: -2020.702 where: short stacking energy: -882.548 Base-Backbone interact. energy: -2.664 local terms energy: -883.015372 where: bonds (distance) C4'-P energy: -159.512 bonds (distance) P-C4' energy: -166.679 flat angles C4'-P-C4' energy: -192.679 flat angles P-C4'-P energy: -108.555 tors. eta vs tors. theta energy: -255.591 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2754.523810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.523810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.904972 (E_RNA) where: Base-Base interactions energy: -1898.775 where: short stacking energy: -870.053 Base-Backbone interact. energy: -2.238 local terms energy: -853.892511 where: bonds (distance) C4'-P energy: -168.607 bonds (distance) P-C4' energy: -144.132 flat angles C4'-P-C4' energy: -178.466 flat angles P-C4'-P energy: -117.300 tors. eta vs tors. theta energy: -245.388 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2638.603276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.603276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.990511 (E_RNA) where: Base-Base interactions energy: -1813.963 where: short stacking energy: -756.203 Base-Backbone interact. energy: -3.113 local terms energy: -821.914918 where: bonds (distance) C4'-P energy: -153.084 bonds (distance) P-C4' energy: -154.839 flat angles C4'-P-C4' energy: -185.726 flat angles P-C4'-P energy: -115.757 tors. eta vs tors. theta energy: -212.509 Dist. restrs. and SS energy: 0.387 (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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2443.635048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.635048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.891221 (E_RNA) where: Base-Base interactions energy: -1675.182 where: short stacking energy: -705.116 Base-Backbone interact. energy: -2.346 local terms energy: -766.363403 where: bonds (distance) C4'-P energy: -150.618 bonds (distance) P-C4' energy: -134.708 flat angles C4'-P-C4' energy: -169.651 flat angles P-C4'-P energy: -115.713 tors. eta vs tors. theta energy: -195.673 Dist. restrs. and SS energy: 0.256 (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: 192 Temperature: 1.150000 Total energy: -2418.759783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.759783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.062168 (E_RNA) where: Base-Base interactions energy: -1699.710 where: short stacking energy: -741.241 Base-Backbone interact. energy: 3.335 local terms energy: -722.687731 where: bonds (distance) C4'-P energy: -126.505 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -159.728 flat angles P-C4'-P energy: -106.695 tors. eta vs tors. theta energy: -196.182 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2081.666948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.666948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.198738 (E_RNA) where: Base-Base interactions energy: -1411.131 where: short stacking energy: -611.372 Base-Backbone interact. energy: -2.150 local terms energy: -668.917540 where: bonds (distance) C4'-P energy: -139.570 bonds (distance) P-C4' energy: -144.576 flat angles C4'-P-C4' energy: -149.667 flat angles P-C4'-P energy: -92.578 tors. eta vs tors. theta energy: -142.527 Dist. restrs. and SS energy: 0.532 (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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1903.742467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.742467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.835041 (E_RNA) where: Base-Base interactions energy: -1280.016 where: short stacking energy: -576.748 Base-Backbone interact. energy: 0.276 local terms energy: -625.095114 where: bonds (distance) C4'-P energy: -124.193 bonds (distance) P-C4' energy: -128.312 flat angles C4'-P-C4' energy: -147.607 flat angles P-C4'-P energy: -94.641 tors. eta vs tors. theta energy: -130.341 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1609.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.302031 (E_RNA) where: Base-Base interactions energy: -1084.191 where: short stacking energy: -489.038 Base-Backbone interact. energy: 3.685 local terms energy: -528.795916 where: bonds (distance) C4'-P energy: -125.860 bonds (distance) P-C4' energy: -131.384 flat angles C4'-P-C4' energy: -121.666 flat angles P-C4'-P energy: -72.560 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1186.652391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.652391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.745995 (E_RNA) where: Base-Base interactions energy: -689.567 where: short stacking energy: -343.761 Base-Backbone interact. energy: -0.752 local terms energy: -497.427055 where: bonds (distance) C4'-P energy: -147.387 bonds (distance) P-C4' energy: -148.194 flat angles C4'-P-C4' energy: -112.543 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -3043.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.738373 (E_RNA) where: Base-Base interactions energy: -2153.047 where: short stacking energy: -922.585 Base-Backbone interact. energy: -0.745 local terms energy: -889.946898 where: bonds (distance) C4'-P energy: -157.233 bonds (distance) P-C4' energy: -166.902 flat angles C4'-P-C4' energy: -189.990 flat angles P-C4'-P energy: -129.887 tors. eta vs tors. theta energy: -245.935 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2898.772463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.772463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.196015 (E_RNA) where: Base-Base interactions energy: -2043.914 where: short stacking energy: -895.442 Base-Backbone interact. energy: 1.000 local terms energy: -856.281243 where: bonds (distance) C4'-P energy: -142.707 bonds (distance) P-C4' energy: -154.920 flat angles C4'-P-C4' energy: -200.415 flat angles P-C4'-P energy: -116.206 tors. eta vs tors. theta energy: -242.034 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2742.414728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.414728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.241610 (E_RNA) where: Base-Base interactions energy: -1876.537 where: short stacking energy: -821.275 Base-Backbone interact. energy: -4.973 local terms energy: -861.731453 where: bonds (distance) C4'-P energy: -155.989 bonds (distance) P-C4' energy: -166.039 flat angles C4'-P-C4' energy: -182.219 flat angles P-C4'-P energy: -121.353 tors. eta vs tors. theta energy: -236.133 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2692.412792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.412792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.026887 (E_RNA) where: Base-Base interactions energy: -1856.174 where: short stacking energy: -815.507 Base-Backbone interact. energy: -3.488 local terms energy: -833.364114 where: bonds (distance) C4'-P energy: -136.654 bonds (distance) P-C4' energy: -172.500 flat angles C4'-P-C4' energy: -174.280 flat angles P-C4'-P energy: -117.283 tors. eta vs tors. theta energy: -232.648 Dist. restrs. and SS energy: 0.614 (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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2456.454595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.454595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.980801 (E_RNA) where: Base-Base interactions energy: -1713.055 where: short stacking energy: -756.967 Base-Backbone interact. energy: 1.205 local terms energy: -745.131344 where: bonds (distance) C4'-P energy: -144.138 bonds (distance) P-C4' energy: -125.251 flat angles C4'-P-C4' energy: -170.800 flat angles P-C4'-P energy: -106.820 tors. eta vs tors. theta energy: -198.123 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -2410.030722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.030722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.490482 (E_RNA) where: Base-Base interactions energy: -1684.492 where: short stacking energy: -740.310 Base-Backbone interact. energy: -3.238 local terms energy: -722.760857 where: bonds (distance) C4'-P energy: -117.465 bonds (distance) P-C4' energy: -131.089 flat angles C4'-P-C4' energy: -159.789 flat angles P-C4'-P energy: -110.968 tors. eta vs tors. theta energy: -203.450 Dist. restrs. and SS energy: 0.460 (S_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: 193 Temperature: 1.200000 Total energy: -2046.102199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.102199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.117224 (E_RNA) where: Base-Base interactions energy: -1381.458 where: short stacking energy: -626.036 Base-Backbone interact. energy: -0.656 local terms energy: -665.003044 where: bonds (distance) C4'-P energy: -144.526 bonds (distance) P-C4' energy: -138.679 flat angles C4'-P-C4' energy: -147.830 flat angles P-C4'-P energy: -98.348 tors. eta vs tors. theta energy: -135.620 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1872.128163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.128163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.713681 (E_RNA) where: Base-Base interactions energy: -1243.965 where: short stacking energy: -517.899 Base-Backbone interact. energy: 5.522 local terms energy: -634.271095 where: bonds (distance) C4'-P energy: -132.729 bonds (distance) P-C4' energy: -159.962 flat angles C4'-P-C4' energy: -139.314 flat angles P-C4'-P energy: -87.202 tors. eta vs tors. theta energy: -115.064 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1668.368133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.368133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.163724 (E_RNA) where: Base-Base interactions energy: -1113.173 where: short stacking energy: -533.739 Base-Backbone interact. energy: -2.810 local terms energy: -554.180753 where: bonds (distance) C4'-P energy: -132.932 bonds (distance) P-C4' energy: -101.172 flat angles C4'-P-C4' energy: -147.794 flat angles P-C4'-P energy: -72.959 tors. eta vs tors. theta energy: -99.323 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1313.996299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.996299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.412065 (E_RNA) where: Base-Base interactions energy: -774.148 where: short stacking energy: -358.745 Base-Backbone interact. energy: 0.447 local terms energy: -541.711161 where: bonds (distance) C4'-P energy: -154.180 bonds (distance) P-C4' energy: -138.751 flat angles C4'-P-C4' energy: -121.094 flat angles P-C4'-P energy: -86.706 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -3026.739486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.739486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.044612 (E_RNA) where: Base-Base interactions energy: -2161.821 where: short stacking energy: -908.532 Base-Backbone interact. energy: -1.610 local terms energy: -863.613847 where: bonds (distance) C4'-P energy: -145.584 bonds (distance) P-C4' energy: -175.831 flat angles C4'-P-C4' energy: -182.520 flat angles P-C4'-P energy: -116.502 tors. eta vs tors. theta energy: -243.178 Dist. restrs. and SS energy: 0.305 (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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2887.275664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.275664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.600128 (E_RNA) where: Base-Base interactions energy: -2016.982 where: short stacking energy: -861.340 Base-Backbone interact. energy: -0.878 local terms energy: -869.740265 where: bonds (distance) C4'-P energy: -122.381 bonds (distance) P-C4' energy: -175.831 flat angles C4'-P-C4' energy: -186.653 flat angles P-C4'-P energy: -131.275 tors. eta vs tors. theta energy: -253.600 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2736.867410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.867410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.129891 (E_RNA) where: Base-Base interactions energy: -1878.217 where: short stacking energy: -817.405 Base-Backbone interact. energy: -3.842 local terms energy: -855.070506 where: bonds (distance) C4'-P energy: -170.090 bonds (distance) P-C4' energy: -143.475 flat angles C4'-P-C4' energy: -184.224 flat angles P-C4'-P energy: -126.246 tors. eta vs tors. theta energy: -231.035 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2623.375228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.375228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.902288 (E_RNA) where: Base-Base interactions energy: -1830.080 where: short stacking energy: -786.037 Base-Backbone interact. energy: -2.001 local terms energy: -791.820999 where: bonds (distance) C4'-P energy: -132.952 bonds (distance) P-C4' energy: -159.493 flat angles C4'-P-C4' energy: -186.992 flat angles P-C4'-P energy: -90.510 tors. eta vs tors. theta energy: -221.874 Dist. restrs. and SS energy: 0.527 (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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2474.282637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.282637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.837916 (E_RNA) where: Base-Base interactions energy: -1672.211 where: short stacking energy: -739.133 Base-Backbone interact. energy: -4.132 local terms energy: -798.495254 where: bonds (distance) C4'-P energy: -156.280 bonds (distance) P-C4' energy: -140.711 flat angles C4'-P-C4' energy: -179.480 flat angles P-C4'-P energy: -118.131 tors. eta vs tors. theta energy: -203.894 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2321.487758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.487758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.782001 (E_RNA) where: Base-Base interactions energy: -1590.460 where: short stacking energy: -667.084 Base-Backbone interact. energy: -2.969 local terms energy: -729.352885 where: bonds (distance) C4'-P energy: -136.531 bonds (distance) P-C4' energy: -139.926 flat angles C4'-P-C4' energy: -175.989 flat angles P-C4'-P energy: -94.931 tors. eta vs tors. theta energy: -181.976 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2161.284228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.284228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.573636 (E_RNA) where: Base-Base interactions energy: -1490.953 where: short stacking energy: -662.997 Base-Backbone interact. energy: 0.839 local terms energy: -672.459394 where: bonds (distance) C4'-P energy: -121.593 bonds (distance) P-C4' energy: -152.032 flat angles C4'-P-C4' energy: -153.861 flat angles P-C4'-P energy: -85.643 tors. eta vs tors. theta energy: -159.330 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1927.865059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.865059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.675621 (E_RNA) where: Base-Base interactions energy: -1283.209 where: short stacking energy: -557.258 Base-Backbone interact. energy: 1.544 local terms energy: -647.009977 where: bonds (distance) C4'-P energy: -140.160 bonds (distance) P-C4' energy: -146.883 flat angles C4'-P-C4' energy: -159.654 flat angles P-C4'-P energy: -87.569 tors. eta vs tors. theta energy: -112.744 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1674.692533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.692533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.544249 (E_RNA) where: Base-Base interactions energy: -1065.587 where: short stacking energy: -490.898 Base-Backbone interact. energy: -1.147 local terms energy: -608.810745 where: bonds (distance) C4'-P energy: -134.003 bonds (distance) P-C4' energy: -144.455 flat angles C4'-P-C4' energy: -159.971 flat angles P-C4'-P energy: -74.099 tors. eta vs tors. theta energy: -96.282 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1213.345987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.345987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.639072 (E_RNA) where: Base-Base interactions energy: -691.705 where: short stacking energy: -354.733 Base-Backbone interact. energy: 0.084 local terms energy: -523.017525 where: bonds (distance) C4'-P energy: -125.512 bonds (distance) P-C4' energy: -151.448 flat angles C4'-P-C4' energy: -123.402 flat angles P-C4'-P energy: -65.623 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -3041.347427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.347427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.811430 (E_RNA) where: Base-Base interactions energy: -2126.488 where: short stacking energy: -910.375 Base-Backbone interact. energy: -2.425 local terms energy: -912.897898 where: bonds (distance) C4'-P energy: -178.402 bonds (distance) P-C4' energy: -159.230 flat angles C4'-P-C4' energy: -194.597 flat angles P-C4'-P energy: -129.423 tors. eta vs tors. theta energy: -251.247 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2916.967905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.967905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.259025 (E_RNA) where: Base-Base interactions energy: -2028.203 where: short stacking energy: -877.501 Base-Backbone interact. energy: -4.661 local terms energy: -884.394205 where: bonds (distance) C4'-P energy: -165.300 bonds (distance) P-C4' energy: -163.694 flat angles C4'-P-C4' energy: -181.441 flat angles P-C4'-P energy: -131.641 tors. eta vs tors. theta energy: -242.318 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2756.087600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.087600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.973963 (E_RNA) where: Base-Base interactions energy: -1900.110 where: short stacking energy: -822.067 Base-Backbone interact. energy: -2.997 local terms energy: -853.867153 where: bonds (distance) C4'-P energy: -157.983 bonds (distance) P-C4' energy: -172.059 flat angles C4'-P-C4' energy: -177.544 flat angles P-C4'-P energy: -110.262 tors. eta vs tors. theta energy: -236.020 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2671.063653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.063653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.525050 (E_RNA) where: Base-Base interactions energy: -1851.303 where: short stacking energy: -805.573 Base-Backbone interact. energy: -1.128 local terms energy: -819.094754 where: bonds (distance) C4'-P energy: -162.909 bonds (distance) P-C4' energy: -149.948 flat angles C4'-P-C4' energy: -191.773 flat angles P-C4'-P energy: -107.386 tors. eta vs tors. theta energy: -207.079 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2498.116023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.116023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.419059 (E_RNA) where: Base-Base interactions energy: -1729.796 where: short stacking energy: -725.578 Base-Backbone interact. energy: 0.150 local terms energy: -768.772484 where: bonds (distance) C4'-P energy: -134.083 bonds (distance) P-C4' energy: -166.587 flat angles C4'-P-C4' energy: -163.022 flat angles P-C4'-P energy: -116.920 tors. eta vs tors. theta energy: -188.160 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2375.256441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.256441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.783444 (E_RNA) where: Base-Base interactions energy: -1655.933 where: short stacking energy: -686.518 Base-Backbone interact. energy: -4.529 local terms energy: -716.321452 where: bonds (distance) C4'-P energy: -132.413 bonds (distance) P-C4' energy: -134.684 flat angles C4'-P-C4' energy: -157.509 flat angles P-C4'-P energy: -107.077 tors. eta vs tors. theta energy: -184.640 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2124.967609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.967609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.474019 (E_RNA) where: Base-Base interactions energy: -1441.879 where: short stacking energy: -637.221 Base-Backbone interact. energy: 1.340 local terms energy: -684.934567 where: bonds (distance) C4'-P energy: -140.400 bonds (distance) P-C4' energy: -132.524 flat angles C4'-P-C4' energy: -148.945 flat angles P-C4'-P energy: -110.001 tors. eta vs tors. theta energy: -153.064 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1924.793030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.793030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.431247 (E_RNA) where: Base-Base interactions energy: -1273.549 where: short stacking energy: -564.532 Base-Backbone interact. energy: -3.197 local terms energy: -648.685228 where: bonds (distance) C4'-P energy: -128.778 bonds (distance) P-C4' energy: -148.381 flat angles C4'-P-C4' energy: -152.357 flat angles P-C4'-P energy: -98.226 tors. eta vs tors. theta energy: -120.942 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1718.952293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.952293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.643228 (E_RNA) where: Base-Base interactions energy: -1112.230 where: short stacking energy: -544.111 Base-Backbone interact. energy: -0.572 local terms energy: -606.840591 where: bonds (distance) C4'-P energy: -129.004 bonds (distance) P-C4' energy: -137.217 flat angles C4'-P-C4' energy: -140.142 flat angles P-C4'-P energy: -83.368 tors. eta vs tors. theta energy: -117.109 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1207.310474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.310474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.764243 (E_RNA) where: Base-Base interactions energy: -699.901 where: short stacking energy: -357.187 Base-Backbone interact. energy: 0.793 local terms energy: -509.655578 where: bonds (distance) C4'-P energy: -132.402 bonds (distance) P-C4' energy: -143.077 flat angles C4'-P-C4' energy: -111.852 flat angles P-C4'-P energy: -86.956 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -3037.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.312937 (E_RNA) where: Base-Base interactions energy: -2127.137 where: short stacking energy: -892.940 Base-Backbone interact. energy: -4.534 local terms energy: -906.642031 where: bonds (distance) C4'-P energy: -160.168 bonds (distance) P-C4' energy: -186.343 flat angles C4'-P-C4' energy: -203.387 flat angles P-C4'-P energy: -119.434 tors. eta vs tors. theta energy: -237.310 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2879.670001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.670001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.536368 (E_RNA) where: Base-Base interactions energy: -1998.656 where: short stacking energy: -835.644 Base-Backbone interact. energy: 0.703 local terms energy: -882.583585 where: bonds (distance) C4'-P energy: -163.743 bonds (distance) P-C4' energy: -159.162 flat angles C4'-P-C4' energy: -188.693 flat angles P-C4'-P energy: -128.133 tors. eta vs tors. theta energy: -242.851 Dist. restrs. and SS energy: 0.866 (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: 196 Temperature: 1.000000 Total energy: -2770.879585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.879585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.175430 (E_RNA) where: Base-Base interactions energy: -1922.784 where: short stacking energy: -810.668 Base-Backbone interact. energy: -3.014 local terms energy: -845.376850 where: bonds (distance) C4'-P energy: -167.387 bonds (distance) P-C4' energy: -149.570 flat angles C4'-P-C4' energy: -179.381 flat angles P-C4'-P energy: -116.681 tors. eta vs tors. theta energy: -232.358 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2632.723742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.723742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.426002 (E_RNA) where: Base-Base interactions energy: -1830.668 where: short stacking energy: -779.936 Base-Backbone interact. energy: -2.652 local terms energy: -800.106199 where: bonds (distance) C4'-P energy: -155.789 bonds (distance) P-C4' energy: -149.783 flat angles C4'-P-C4' energy: -169.565 flat angles P-C4'-P energy: -114.314 tors. eta vs tors. theta energy: -210.655 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2495.943006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.943006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.537352 (E_RNA) where: Base-Base interactions energy: -1717.505 where: short stacking energy: -706.782 Base-Backbone interact. energy: -4.832 local terms energy: -774.200916 where: bonds (distance) C4'-P energy: -153.292 bonds (distance) P-C4' energy: -167.418 flat angles C4'-P-C4' energy: -166.154 flat angles P-C4'-P energy: -96.979 tors. eta vs tors. theta energy: -190.358 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2367.106287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.106287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.442924 (E_RNA) where: Base-Base interactions energy: -1631.282 where: short stacking energy: -702.328 Base-Backbone interact. energy: 3.386 local terms energy: -739.547017 where: bonds (distance) C4'-P energy: -144.042 bonds (distance) P-C4' energy: -149.614 flat angles C4'-P-C4' energy: -150.028 flat angles P-C4'-P energy: -103.162 tors. eta vs tors. theta energy: -192.700 Dist. restrs. and SS energy: 0.337 (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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2099.087712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.087712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.983982 (E_RNA) where: Base-Base interactions energy: -1457.415 where: short stacking energy: -645.330 Base-Backbone interact. energy: 1.373 local terms energy: -643.942790 where: bonds (distance) C4'-P energy: -124.031 bonds (distance) P-C4' energy: -134.334 flat angles C4'-P-C4' energy: -154.664 flat angles P-C4'-P energy: -80.443 tors. eta vs tors. theta energy: -150.471 Dist. restrs. and SS energy: 0.896 (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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1981.880731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.880731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.666237 (E_RNA) where: Base-Base interactions energy: -1310.892 where: short stacking energy: -575.549 Base-Backbone interact. energy: -0.234 local terms energy: -671.541002 where: bonds (distance) C4'-P energy: -143.805 bonds (distance) P-C4' energy: -146.933 flat angles C4'-P-C4' energy: -141.890 flat angles P-C4'-P energy: -107.911 tors. eta vs tors. theta energy: -131.002 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1707.364120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.364120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.712908 (E_RNA) where: Base-Base interactions energy: -1139.456 where: short stacking energy: -508.457 Base-Backbone interact. energy: -1.941 local terms energy: -567.315504 where: bonds (distance) C4'-P energy: -108.929 bonds (distance) P-C4' energy: -139.118 flat angles C4'-P-C4' energy: -152.786 flat angles P-C4'-P energy: -79.813 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1253.166967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.166967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.702144 (E_RNA) where: Base-Base interactions energy: -749.779 where: short stacking energy: -361.836 Base-Backbone interact. energy: 0.201 local terms energy: -504.124289 where: bonds (distance) C4'-P energy: -116.232 bonds (distance) P-C4' energy: -127.660 flat angles C4'-P-C4' energy: -142.198 flat angles P-C4'-P energy: -82.116 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.535 (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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -3031.798976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.798976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.432363 (E_RNA) where: Base-Base interactions energy: -2122.374 where: short stacking energy: -889.791 Base-Backbone interact. energy: 0.022 local terms energy: -910.080348 where: bonds (distance) C4'-P energy: -168.099 bonds (distance) P-C4' energy: -174.982 flat angles C4'-P-C4' energy: -187.128 flat angles P-C4'-P energy: -132.335 tors. eta vs tors. theta energy: -247.535 Dist. restrs. and SS energy: 0.633 (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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2908.749702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.046019 (E_RNA) where: Base-Base interactions energy: -2027.052 where: short stacking energy: -886.791 Base-Backbone interact. energy: -4.422 local terms energy: -877.572294 where: bonds (distance) C4'-P energy: -167.853 bonds (distance) P-C4' energy: -163.562 flat angles C4'-P-C4' energy: -185.243 flat angles P-C4'-P energy: -106.190 tors. eta vs tors. theta energy: -254.724 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2785.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.031993 (E_RNA) where: Base-Base interactions energy: -1930.283 where: short stacking energy: -850.303 Base-Backbone interact. energy: 2.991 local terms energy: -858.739499 where: bonds (distance) C4'-P energy: -150.798 bonds (distance) P-C4' energy: -153.725 flat angles C4'-P-C4' energy: -179.205 flat angles P-C4'-P energy: -128.388 tors. eta vs tors. theta energy: -246.623 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2590.995312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.995312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.863836 (E_RNA) where: Base-Base interactions energy: -1770.441 where: short stacking energy: -759.508 Base-Backbone interact. energy: -1.753 local terms energy: -819.670070 where: bonds (distance) C4'-P energy: -152.696 bonds (distance) P-C4' energy: -159.495 flat angles C4'-P-C4' energy: -180.227 flat angles P-C4'-P energy: -118.332 tors. eta vs tors. theta energy: -208.920 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2521.958980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.958980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.255803 (E_RNA) where: Base-Base interactions energy: -1741.449 where: short stacking energy: -765.600 Base-Backbone interact. energy: -0.794 local terms energy: -780.013358 where: bonds (distance) C4'-P energy: -139.980 bonds (distance) P-C4' energy: -127.514 flat angles C4'-P-C4' energy: -177.507 flat angles P-C4'-P energy: -117.276 tors. eta vs tors. theta energy: -217.735 Dist. restrs. and SS energy: 0.297 (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: 197 Temperature: 1.150000 Total energy: -2407.919472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.919472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.258591 (E_RNA) where: Base-Base interactions energy: -1649.961 where: short stacking energy: -748.957 Base-Backbone interact. energy: -2.023 local terms energy: -756.274358 where: bonds (distance) C4'-P energy: -150.627 bonds (distance) P-C4' energy: -133.777 flat angles C4'-P-C4' energy: -160.010 flat angles P-C4'-P energy: -108.908 tors. eta vs tors. theta energy: -202.952 Dist. restrs. and SS energy: 0.339 (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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2069.472880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.472880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.896943 (E_RNA) where: Base-Base interactions energy: -1374.297 where: short stacking energy: -610.664 Base-Backbone interact. energy: -4.331 local terms energy: -692.269023 where: bonds (distance) C4'-P energy: -148.559 bonds (distance) P-C4' energy: -132.712 flat angles C4'-P-C4' energy: -149.872 flat angles P-C4'-P energy: -115.867 tors. eta vs tors. theta energy: -145.259 Dist. restrs. and SS energy: 1.424 (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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1937.954309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.954309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.143194 (E_RNA) where: Base-Base interactions energy: -1294.231 where: short stacking energy: -568.844 Base-Backbone interact. energy: 1.127 local terms energy: -645.038398 where: bonds (distance) C4'-P energy: -154.696 bonds (distance) P-C4' energy: -124.173 flat angles C4'-P-C4' energy: -140.808 flat angles P-C4'-P energy: -95.290 tors. eta vs tors. theta energy: -130.072 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1690.653894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.653894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.569698 (E_RNA) where: Base-Base interactions energy: -1093.904 where: short stacking energy: -490.155 Base-Backbone interact. energy: -3.955 local terms energy: -593.711344 where: bonds (distance) C4'-P energy: -118.793 bonds (distance) P-C4' energy: -151.816 flat angles C4'-P-C4' energy: -135.902 flat angles P-C4'-P energy: -83.894 tors. eta vs tors. theta energy: -103.306 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1216.947856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.947856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.634922 (E_RNA) where: Base-Base interactions energy: -722.895 where: short stacking energy: -364.007 Base-Backbone interact. energy: 0.383 local terms energy: -495.123280 where: bonds (distance) C4'-P energy: -125.635 bonds (distance) P-C4' energy: -129.733 flat angles C4'-P-C4' energy: -126.951 flat angles P-C4'-P energy: -85.708 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.687 (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: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2994.914399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.914399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.387325 (E_RNA) where: Base-Base interactions energy: -2126.935 where: short stacking energy: -898.855 Base-Backbone interact. energy: -1.123 local terms energy: -867.330055 where: bonds (distance) C4'-P energy: -159.325 bonds (distance) P-C4' energy: -167.325 flat angles C4'-P-C4' energy: -182.962 flat angles P-C4'-P energy: -122.753 tors. eta vs tors. theta energy: -234.964 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2914.150454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.150454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.857502 (E_RNA) where: Base-Base interactions energy: -1989.514 where: short stacking energy: -868.349 Base-Backbone interact. energy: -5.394 local terms energy: -919.949947 where: bonds (distance) C4'-P energy: -154.855 bonds (distance) P-C4' energy: -181.714 flat angles C4'-P-C4' energy: -192.832 flat angles P-C4'-P energy: -135.573 tors. eta vs tors. theta energy: -254.976 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2776.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.418471 (E_RNA) where: Base-Base interactions energy: -1946.265 where: short stacking energy: -833.573 Base-Backbone interact. energy: -2.504 local terms energy: -827.649005 where: bonds (distance) C4'-P energy: -145.044 bonds (distance) P-C4' energy: -143.797 flat angles C4'-P-C4' energy: -180.801 flat angles P-C4'-P energy: -122.611 tors. eta vs tors. theta energy: -235.396 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2607.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.104516 (E_RNA) where: Base-Base interactions energy: -1796.139 where: short stacking energy: -799.442 Base-Backbone interact. energy: -3.885 local terms energy: -808.080287 where: bonds (distance) C4'-P energy: -147.215 bonds (distance) P-C4' energy: -141.606 flat angles C4'-P-C4' energy: -182.460 flat angles P-C4'-P energy: -124.979 tors. eta vs tors. theta energy: -211.820 Dist. restrs. and SS energy: 0.608 (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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2466.109659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.979031 (E_RNA) where: Base-Base interactions energy: -1694.172 where: short stacking energy: -733.528 Base-Backbone interact. energy: -3.634 local terms energy: -769.172443 where: bonds (distance) C4'-P energy: -146.232 bonds (distance) P-C4' energy: -144.820 flat angles C4'-P-C4' energy: -180.036 flat angles P-C4'-P energy: -95.334 tors. eta vs tors. theta energy: -202.751 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2414.117960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.117960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.930058 (E_RNA) where: Base-Base interactions energy: -1652.240 where: short stacking energy: -726.789 Base-Backbone interact. energy: 1.203 local terms energy: -763.893232 where: bonds (distance) C4'-P energy: -148.591 bonds (distance) P-C4' energy: -143.144 flat angles C4'-P-C4' energy: -161.408 flat angles P-C4'-P energy: -96.704 tors. eta vs tors. theta energy: -214.046 Dist. restrs. and SS energy: 0.812 (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: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2055.315961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.315961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.240367 (E_RNA) where: Base-Base interactions energy: -1388.648 where: short stacking energy: -626.827 Base-Backbone interact. energy: -2.045 local terms energy: -665.547599 where: bonds (distance) C4'-P energy: -144.558 bonds (distance) P-C4' energy: -134.358 flat angles C4'-P-C4' energy: -149.276 flat angles P-C4'-P energy: -97.175 tors. eta vs tors. theta energy: -140.180 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1962.561432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.561432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.249489 (E_RNA) where: Base-Base interactions energy: -1323.419 where: short stacking energy: -570.469 Base-Backbone interact. energy: -3.020 local terms energy: -636.810531 where: bonds (distance) C4'-P energy: -145.018 bonds (distance) P-C4' energy: -155.386 flat angles C4'-P-C4' energy: -136.396 flat angles P-C4'-P energy: -65.638 tors. eta vs tors. theta energy: -134.372 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1692.157232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.157232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.568446 (E_RNA) where: Base-Base interactions energy: -1108.016 where: short stacking energy: -510.709 Base-Backbone interact. energy: -2.276 local terms energy: -583.275804 where: bonds (distance) C4'-P energy: -132.277 bonds (distance) P-C4' energy: -115.994 flat angles C4'-P-C4' energy: -150.488 flat angles P-C4'-P energy: -88.083 tors. eta vs tors. theta energy: -96.434 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1270.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.232734 (E_RNA) where: Base-Base interactions energy: -784.789 where: short stacking energy: -401.575 Base-Backbone interact. energy: -1.127 local terms energy: -485.316698 where: bonds (distance) C4'-P energy: -118.155 bonds (distance) P-C4' energy: -141.870 flat angles C4'-P-C4' energy: -113.757 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2991.490783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.490783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.794250 (E_RNA) where: Base-Base interactions energy: -2125.168 where: short stacking energy: -905.611 Base-Backbone interact. energy: -4.177 local terms energy: -862.448976 where: bonds (distance) C4'-P energy: -150.944 bonds (distance) P-C4' energy: -160.791 flat angles C4'-P-C4' energy: -189.033 flat angles P-C4'-P energy: -118.464 tors. eta vs tors. theta energy: -243.217 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2891.394466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.394466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.741518 (E_RNA) where: Base-Base interactions energy: -1998.053 where: short stacking energy: -865.201 Base-Backbone interact. energy: -2.277 local terms energy: -891.411017 where: bonds (distance) C4'-P energy: -167.429 bonds (distance) P-C4' energy: -151.222 flat angles C4'-P-C4' energy: -193.754 flat angles P-C4'-P energy: -131.004 tors. eta vs tors. theta energy: -248.002 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2781.309974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.309974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.924591 (E_RNA) where: Base-Base interactions energy: -1932.467 where: short stacking energy: -867.871 Base-Backbone interact. energy: -1.359 local terms energy: -848.098581 where: bonds (distance) C4'-P energy: -151.061 bonds (distance) P-C4' energy: -144.535 flat angles C4'-P-C4' energy: -187.733 flat angles P-C4'-P energy: -132.524 tors. eta vs tors. theta energy: -232.246 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2595.371794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.371794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.778394 (E_RNA) where: Base-Base interactions energy: -1801.267 where: short stacking energy: -800.900 Base-Backbone interact. energy: -1.939 local terms energy: -792.571916 where: bonds (distance) C4'-P energy: -146.769 bonds (distance) P-C4' energy: -144.960 flat angles C4'-P-C4' energy: -174.751 flat angles P-C4'-P energy: -119.554 tors. eta vs tors. theta energy: -206.538 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2494.609966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.609966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.014717 (E_RNA) where: Base-Base interactions energy: -1729.823 where: short stacking energy: -763.218 Base-Backbone interact. energy: 3.733 local terms energy: -768.925428 where: bonds (distance) C4'-P energy: -155.402 bonds (distance) P-C4' energy: -139.002 flat angles C4'-P-C4' energy: -158.602 flat angles P-C4'-P energy: -114.933 tors. eta vs tors. theta energy: -200.987 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2399.501072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.501072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.250720 (E_RNA) where: Base-Base interactions energy: -1631.845 where: short stacking energy: -714.348 Base-Backbone interact. energy: -2.136 local terms energy: -766.270373 where: bonds (distance) C4'-P energy: -141.828 bonds (distance) P-C4' energy: -158.621 flat angles C4'-P-C4' energy: -166.955 flat angles P-C4'-P energy: -91.613 tors. eta vs tors. theta energy: -207.254 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2115.317786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.317786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.985791 (E_RNA) where: Base-Base interactions energy: -1455.648 where: short stacking energy: -618.496 Base-Backbone interact. energy: 0.426 local terms energy: -661.763532 where: bonds (distance) C4'-P energy: -130.871 bonds (distance) P-C4' energy: -131.719 flat angles C4'-P-C4' energy: -157.700 flat angles P-C4'-P energy: -98.031 tors. eta vs tors. theta energy: -143.444 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1941.155081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.155081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.540244 (E_RNA) where: Base-Base interactions energy: -1302.520 where: short stacking energy: -569.337 Base-Backbone interact. energy: 4.266 local terms energy: -644.286331 where: bonds (distance) C4'-P energy: -135.407 bonds (distance) P-C4' energy: -132.372 flat angles C4'-P-C4' energy: -164.147 flat angles P-C4'-P energy: -90.871 tors. eta vs tors. theta energy: -121.490 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1718.099586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.099586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.918862 (E_RNA) where: Base-Base interactions energy: -1120.968 where: short stacking energy: -494.535 Base-Backbone interact. energy: -2.588 local terms energy: -595.362176 where: bonds (distance) C4'-P energy: -131.389 bonds (distance) P-C4' energy: -118.170 flat angles C4'-P-C4' energy: -147.549 flat angles P-C4'-P energy: -86.752 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1209.872581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.872581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.365389 (E_RNA) where: Base-Base interactions energy: -731.182 where: short stacking energy: -357.490 Base-Backbone interact. energy: -1.178 local terms energy: -478.005189 where: bonds (distance) C4'-P energy: -113.168 bonds (distance) P-C4' energy: -147.837 flat angles C4'-P-C4' energy: -118.695 flat angles P-C4'-P energy: -68.235 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -3037.485248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.485248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.271726 (E_RNA) where: Base-Base interactions energy: -2162.699 where: short stacking energy: -913.246 Base-Backbone interact. energy: -3.215 local terms energy: -872.357442 where: bonds (distance) C4'-P energy: -167.394 bonds (distance) P-C4' energy: -159.397 flat angles C4'-P-C4' energy: -189.320 flat angles P-C4'-P energy: -111.808 tors. eta vs tors. theta energy: -244.438 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2912.926026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.926026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.503265 (E_RNA) where: Base-Base interactions energy: -2023.070 where: short stacking energy: -870.130 Base-Backbone interact. energy: -2.926 local terms energy: -887.507328 where: bonds (distance) C4'-P energy: -162.877 bonds (distance) P-C4' energy: -156.912 flat angles C4'-P-C4' energy: -190.464 flat angles P-C4'-P energy: -126.188 tors. eta vs tors. theta energy: -251.066 Dist. restrs. and SS energy: 0.577 (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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2747.568370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.568370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.707618 (E_RNA) where: Base-Base interactions energy: -1881.989 where: short stacking energy: -854.818 Base-Backbone interact. energy: -2.437 local terms energy: -864.281678 where: bonds (distance) C4'-P energy: -165.419 bonds (distance) P-C4' energy: -153.262 flat angles C4'-P-C4' energy: -195.992 flat angles P-C4'-P energy: -97.992 tors. eta vs tors. theta energy: -251.617 Dist. restrs. and SS energy: 1.139 (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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2629.323664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.323664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.767651 (E_RNA) where: Base-Base interactions energy: -1815.140 where: short stacking energy: -793.769 Base-Backbone interact. energy: 1.750 local terms energy: -817.377190 where: bonds (distance) C4'-P energy: -145.582 bonds (distance) P-C4' energy: -144.482 flat angles C4'-P-C4' energy: -176.695 flat angles P-C4'-P energy: -132.084 tors. eta vs tors. theta energy: -218.535 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2481.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.954076 (E_RNA) where: Base-Base interactions energy: -1693.733 where: short stacking energy: -759.602 Base-Backbone interact. energy: -2.005 local terms energy: -786.216381 where: bonds (distance) C4'-P energy: -135.917 bonds (distance) P-C4' energy: -146.829 flat angles C4'-P-C4' energy: -172.304 flat angles P-C4'-P energy: -116.777 tors. eta vs tors. theta energy: -214.389 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2395.056077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.056077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.751942 (E_RNA) where: Base-Base interactions energy: -1631.754 where: short stacking energy: -707.249 Base-Backbone interact. energy: -1.607 local terms energy: -762.390577 where: bonds (distance) C4'-P energy: -153.200 bonds (distance) P-C4' energy: -151.382 flat angles C4'-P-C4' energy: -168.586 flat angles P-C4'-P energy: -110.470 tors. eta vs tors. theta energy: -178.753 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2110.663327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.663327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.979432 (E_RNA) where: Base-Base interactions energy: -1410.193 where: short stacking energy: -622.121 Base-Backbone interact. energy: -0.100 local terms energy: -701.686186 where: bonds (distance) C4'-P energy: -118.994 bonds (distance) P-C4' energy: -161.965 flat angles C4'-P-C4' energy: -154.601 flat angles P-C4'-P energy: -104.482 tors. eta vs tors. theta energy: -161.644 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1974.798524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.798524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.365395 (E_RNA) where: Base-Base interactions energy: -1325.291 where: short stacking energy: -585.167 Base-Backbone interact. energy: -0.394 local terms energy: -649.679714 where: bonds (distance) C4'-P energy: -136.191 bonds (distance) P-C4' energy: -153.028 flat angles C4'-P-C4' energy: -136.431 flat angles P-C4'-P energy: -103.820 tors. eta vs tors. theta energy: -120.210 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1739.852563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.852563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.185252 (E_RNA) where: Base-Base interactions energy: -1125.585 where: short stacking energy: -513.351 Base-Backbone interact. energy: -4.555 local terms energy: -610.045532 where: bonds (distance) C4'-P energy: -141.751 bonds (distance) P-C4' energy: -148.081 flat angles C4'-P-C4' energy: -143.399 flat angles P-C4'-P energy: -69.848 tors. eta vs tors. theta energy: -106.967 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1176.990652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.990652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.724492 (E_RNA) where: Base-Base interactions energy: -685.773 where: short stacking energy: -330.905 Base-Backbone interact. energy: 4.864 local terms energy: -496.815490 where: bonds (distance) C4'-P energy: -116.749 bonds (distance) P-C4' energy: -130.906 flat angles C4'-P-C4' energy: -128.364 flat angles P-C4'-P energy: -103.578 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.734 (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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -3027.798734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.798734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.323815 (E_RNA) where: Base-Base interactions energy: -2119.782 where: short stacking energy: -922.925 Base-Backbone interact. energy: -1.991 local terms energy: -906.550386 where: bonds (distance) C4'-P energy: -178.798 bonds (distance) P-C4' energy: -173.822 flat angles C4'-P-C4' energy: -190.090 flat angles P-C4'-P energy: -113.861 tors. eta vs tors. theta energy: -249.979 Dist. restrs. and SS energy: 0.525 (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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2886.988857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.988857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.218416 (E_RNA) where: Base-Base interactions energy: -1985.505 where: short stacking energy: -843.397 Base-Backbone interact. energy: -1.737 local terms energy: -899.975809 where: bonds (distance) C4'-P energy: -166.840 bonds (distance) P-C4' energy: -170.149 flat angles C4'-P-C4' energy: -187.744 flat angles P-C4'-P energy: -121.091 tors. eta vs tors. theta energy: -254.152 Dist. restrs. and SS energy: 0.230 (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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2743.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.303431 (E_RNA) where: Base-Base interactions energy: -1876.652 where: short stacking energy: -849.732 Base-Backbone interact. energy: -2.428 local terms energy: -865.223546 where: bonds (distance) C4'-P energy: -162.817 bonds (distance) P-C4' energy: -169.908 flat angles C4'-P-C4' energy: -190.773 flat angles P-C4'-P energy: -106.195 tors. eta vs tors. theta energy: -235.529 Dist. restrs. and SS energy: 0.636 (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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2592.074787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.074787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.324574 (E_RNA) where: Base-Base interactions energy: -1822.583 where: short stacking energy: -802.662 Base-Backbone interact. energy: 1.826 local terms energy: -771.567515 where: bonds (distance) C4'-P energy: -143.541 bonds (distance) P-C4' energy: -149.742 flat angles C4'-P-C4' energy: -167.784 flat angles P-C4'-P energy: -87.252 tors. eta vs tors. theta energy: -223.248 Dist. restrs. and SS energy: 0.250 (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: 201 Temperature: 1.100000 Total energy: -2473.626690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.626690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.934278 (E_RNA) where: Base-Base interactions energy: -1693.138 where: short stacking energy: -740.351 Base-Backbone interact. energy: -1.272 local terms energy: -779.523807 where: bonds (distance) C4'-P energy: -163.423 bonds (distance) P-C4' energy: -143.432 flat angles C4'-P-C4' energy: -166.044 flat angles P-C4'-P energy: -108.858 tors. eta vs tors. theta energy: -197.767 Dist. restrs. and SS energy: 0.308 (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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2429.031031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.031031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.715744 (E_RNA) where: Base-Base interactions energy: -1701.614 where: short stacking energy: -724.444 Base-Backbone interact. energy: -0.810 local terms energy: -727.291027 where: bonds (distance) C4'-P energy: -135.796 bonds (distance) P-C4' energy: -144.204 flat angles C4'-P-C4' energy: -150.853 flat angles P-C4'-P energy: -91.601 tors. eta vs tors. theta energy: -204.838 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2098.680256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.680256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.219599 (E_RNA) where: Base-Base interactions energy: -1456.703 where: short stacking energy: -608.711 Base-Backbone interact. energy: -0.067 local terms energy: -642.449215 where: bonds (distance) C4'-P energy: -129.355 bonds (distance) P-C4' energy: -150.200 flat angles C4'-P-C4' energy: -150.603 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -145.828 Dist. restrs. and SS energy: 0.539 (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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2028.875492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.875492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.388957 (E_RNA) where: Base-Base interactions energy: -1388.335 where: short stacking energy: -613.802 Base-Backbone interact. energy: 3.956 local terms energy: -646.010086 where: bonds (distance) C4'-P energy: -133.242 bonds (distance) P-C4' energy: -124.532 flat angles C4'-P-C4' energy: -146.029 flat angles P-C4'-P energy: -100.884 tors. eta vs tors. theta energy: -141.323 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1749.035513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.035513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.128276 (E_RNA) where: Base-Base interactions energy: -1137.902 where: short stacking energy: -493.979 Base-Backbone interact. energy: 0.256 local terms energy: -612.481629 where: bonds (distance) C4'-P energy: -111.045 bonds (distance) P-C4' energy: -138.820 flat angles C4'-P-C4' energy: -156.434 flat angles P-C4'-P energy: -90.100 tors. eta vs tors. theta energy: -116.082 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1197.574622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.574622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.358565 (E_RNA) where: Base-Base interactions energy: -726.217 where: short stacking energy: -357.623 Base-Backbone interact. energy: -2.400 local terms energy: -469.741228 where: bonds (distance) C4'-P energy: -107.059 bonds (distance) P-C4' energy: -140.232 flat angles C4'-P-C4' energy: -121.783 flat angles P-C4'-P energy: -80.137 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -3035.195692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.195692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.299479 (E_RNA) where: Base-Base interactions energy: -2129.325 where: short stacking energy: -907.567 Base-Backbone interact. energy: -2.506 local terms energy: -903.469077 where: bonds (distance) C4'-P energy: -169.235 bonds (distance) P-C4' energy: -162.991 flat angles C4'-P-C4' energy: -188.572 flat angles P-C4'-P energy: -129.538 tors. eta vs tors. theta energy: -253.134 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2879.236147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.236147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.769555 (E_RNA) where: Base-Base interactions energy: -2008.493 where: short stacking energy: -861.251 Base-Backbone interact. energy: -0.296 local terms energy: -870.980794 where: bonds (distance) C4'-P energy: -149.405 bonds (distance) P-C4' energy: -165.433 flat angles C4'-P-C4' energy: -186.964 flat angles P-C4'-P energy: -124.795 tors. eta vs tors. theta energy: -244.384 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2688.801677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.801677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.208924 (E_RNA) where: Base-Base interactions energy: -1860.009 where: short stacking energy: -816.624 Base-Backbone interact. energy: -4.435 local terms energy: -824.764599 where: bonds (distance) C4'-P energy: -148.417 bonds (distance) P-C4' energy: -154.864 flat angles C4'-P-C4' energy: -175.333 flat angles P-C4'-P energy: -118.603 tors. eta vs tors. theta energy: -227.548 Dist. restrs. and SS energy: 0.407 (S_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: 1.050000 Total energy: -2607.891909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.891909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.812481 (E_RNA) where: Base-Base interactions energy: -1839.495 where: short stacking energy: -793.828 Base-Backbone interact. energy: 3.221 local terms energy: -772.538448 where: bonds (distance) C4'-P energy: -164.520 bonds (distance) P-C4' energy: -134.815 flat angles C4'-P-C4' energy: -171.867 flat angles P-C4'-P energy: -90.919 tors. eta vs tors. theta energy: -210.419 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2465.255512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.255512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.806674 (E_RNA) where: Base-Base interactions energy: -1721.122 where: short stacking energy: -742.759 Base-Backbone interact. energy: -3.228 local terms energy: -741.456478 where: bonds (distance) C4'-P energy: -139.308 bonds (distance) P-C4' energy: -136.731 flat angles C4'-P-C4' energy: -171.948 flat angles P-C4'-P energy: -99.259 tors. eta vs tors. theta energy: -194.211 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2434.183345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.183345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.365698 (E_RNA) where: Base-Base interactions energy: -1658.464 where: short stacking energy: -710.609 Base-Backbone interact. energy: -2.406 local terms energy: -774.496176 where: bonds (distance) C4'-P energy: -130.220 bonds (distance) P-C4' energy: -153.994 flat angles C4'-P-C4' energy: -169.129 flat angles P-C4'-P energy: -123.529 tors. eta vs tors. theta energy: -197.625 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2132.963228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.963228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.960886 (E_RNA) where: Base-Base interactions energy: -1484.693 where: short stacking energy: -637.513 Base-Backbone interact. energy: -2.811 local terms energy: -646.456906 where: bonds (distance) C4'-P energy: -113.957 bonds (distance) P-C4' energy: -138.688 flat angles C4'-P-C4' energy: -157.710 flat angles P-C4'-P energy: -95.855 tors. eta vs tors. theta energy: -140.247 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1887.704758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.190857 (E_RNA) where: Base-Base interactions energy: -1244.617 where: short stacking energy: -580.474 Base-Backbone interact. energy: -5.048 local terms energy: -638.525964 where: bonds (distance) C4'-P energy: -133.162 bonds (distance) P-C4' energy: -146.047 flat angles C4'-P-C4' energy: -145.448 flat angles P-C4'-P energy: -87.379 tors. eta vs tors. theta energy: -126.490 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1705.714064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.714064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.454090 (E_RNA) where: Base-Base interactions energy: -1096.289 where: short stacking energy: -486.832 Base-Backbone interact. energy: -2.241 local terms energy: -607.924119 where: bonds (distance) C4'-P energy: -135.885 bonds (distance) P-C4' energy: -149.931 flat angles C4'-P-C4' energy: -150.633 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1210.053081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.053081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.675777 (E_RNA) where: Base-Base interactions energy: -718.835 where: short stacking energy: -354.709 Base-Backbone interact. energy: -1.710 local terms energy: -490.130659 where: bonds (distance) C4'-P energy: -131.407 bonds (distance) P-C4' energy: -124.277 flat angles C4'-P-C4' energy: -130.471 flat angles P-C4'-P energy: -79.981 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.623 (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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -3035.852396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.852396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.351122 (E_RNA) where: Base-Base interactions energy: -2119.149 where: short stacking energy: -913.948 Base-Backbone interact. energy: -3.046 local terms energy: -914.156823 where: bonds (distance) C4'-P energy: -174.516 bonds (distance) P-C4' energy: -161.166 flat angles C4'-P-C4' energy: -193.805 flat angles P-C4'-P energy: -136.710 tors. eta vs tors. theta energy: -247.959 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2869.387038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.387038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.439021 (E_RNA) where: Base-Base interactions energy: -1974.916 where: short stacking energy: -879.939 Base-Backbone interact. energy: -2.782 local terms energy: -892.740315 where: bonds (distance) C4'-P energy: -146.860 bonds (distance) P-C4' energy: -161.914 flat angles C4'-P-C4' energy: -195.225 flat angles P-C4'-P energy: -133.077 tors. eta vs tors. theta energy: -255.664 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2709.249446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.249446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.993629 (E_RNA) where: Base-Base interactions energy: -1873.522 where: short stacking energy: -814.419 Base-Backbone interact. energy: -0.992 local terms energy: -835.479520 where: bonds (distance) C4'-P energy: -153.608 bonds (distance) P-C4' energy: -171.338 flat angles C4'-P-C4' energy: -182.131 flat angles P-C4'-P energy: -103.969 tors. eta vs tors. theta energy: -224.433 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2579.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.100773 (E_RNA) where: Base-Base interactions energy: -1800.717 where: short stacking energy: -765.540 Base-Backbone interact. energy: -0.744 local terms energy: -778.639897 where: bonds (distance) C4'-P energy: -158.820 bonds (distance) P-C4' energy: -145.336 flat angles C4'-P-C4' energy: -160.768 flat angles P-C4'-P energy: -111.327 tors. eta vs tors. theta energy: -202.389 Dist. restrs. and SS energy: 0.866 (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: 203 Temperature: 1.100000 Total energy: -2555.773793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.773793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.109107 (E_RNA) where: Base-Base interactions energy: -1769.412 where: short stacking energy: -756.288 Base-Backbone interact. energy: -3.965 local terms energy: -782.732266 where: bonds (distance) C4'-P energy: -137.571 bonds (distance) P-C4' energy: -150.982 flat angles C4'-P-C4' energy: -167.238 flat angles P-C4'-P energy: -117.793 tors. eta vs tors. theta energy: -209.148 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2381.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.990888 (E_RNA) where: Base-Base interactions energy: -1661.908 where: short stacking energy: -715.564 Base-Backbone interact. energy: -1.503 local terms energy: -719.579975 where: bonds (distance) C4'-P energy: -141.478 bonds (distance) P-C4' energy: -139.645 flat angles C4'-P-C4' energy: -151.683 flat angles P-C4'-P energy: -94.374 tors. eta vs tors. theta energy: -192.401 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2120.910263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.910263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.881791 (E_RNA) where: Base-Base interactions energy: -1458.336 where: short stacking energy: -645.958 Base-Backbone interact. energy: -0.883 local terms energy: -662.663223 where: bonds (distance) C4'-P energy: -143.682 bonds (distance) P-C4' energy: -128.312 flat angles C4'-P-C4' energy: -143.962 flat angles P-C4'-P energy: -85.286 tors. eta vs tors. theta energy: -161.421 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1864.407760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.407760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.329113 (E_RNA) where: Base-Base interactions energy: -1215.934 where: short stacking energy: -558.955 Base-Backbone interact. energy: -0.559 local terms energy: -648.836302 where: bonds (distance) C4'-P energy: -126.155 bonds (distance) P-C4' energy: -125.244 flat angles C4'-P-C4' energy: -167.123 flat angles P-C4'-P energy: -88.771 tors. eta vs tors. theta energy: -141.543 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1639.623816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.623816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.095504 (E_RNA) where: Base-Base interactions energy: -1067.293 where: short stacking energy: -492.110 Base-Backbone interact. energy: -1.840 local terms energy: -571.962358 where: bonds (distance) C4'-P energy: -126.626 bonds (distance) P-C4' energy: -147.787 flat angles C4'-P-C4' energy: -139.577 flat angles P-C4'-P energy: -61.419 tors. eta vs tors. theta energy: -96.554 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1297.903232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.903232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.338072 (E_RNA) where: Base-Base interactions energy: -786.245 where: short stacking energy: -382.550 Base-Backbone interact. energy: 3.057 local terms energy: -515.150357 where: bonds (distance) C4'-P energy: -134.660 bonds (distance) P-C4' energy: -147.111 flat angles C4'-P-C4' energy: -133.679 flat angles P-C4'-P energy: -69.073 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -3032.313582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.313582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.647071 (E_RNA) where: Base-Base interactions energy: -2131.458 where: short stacking energy: -903.878 Base-Backbone interact. energy: 4.531 local terms energy: -905.720149 where: bonds (distance) C4'-P energy: -169.245 bonds (distance) P-C4' energy: -173.374 flat angles C4'-P-C4' energy: -192.368 flat angles P-C4'-P energy: -133.184 tors. eta vs tors. theta energy: -237.548 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2904.811473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.811473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.186577 (E_RNA) where: Base-Base interactions energy: -1993.614 where: short stacking energy: -851.150 Base-Backbone interact. energy: -6.524 local terms energy: -905.048563 where: bonds (distance) C4'-P energy: -171.667 bonds (distance) P-C4' energy: -170.726 flat angles C4'-P-C4' energy: -188.216 flat angles P-C4'-P energy: -129.295 tors. eta vs tors. theta energy: -245.144 Dist. restrs. and SS energy: 0.375 (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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2683.909638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.355302 (E_RNA) where: Base-Base interactions energy: -1858.927 where: short stacking energy: -808.247 Base-Backbone interact. energy: -0.952 local terms energy: -824.475871 where: bonds (distance) C4'-P energy: -147.700 bonds (distance) P-C4' energy: -152.955 flat angles C4'-P-C4' energy: -179.884 flat angles P-C4'-P energy: -122.405 tors. eta vs tors. theta energy: -221.532 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2616.183307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.183307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.135253 (E_RNA) where: Base-Base interactions energy: -1811.190 where: short stacking energy: -805.315 Base-Backbone interact. energy: 0.730 local terms energy: -806.675074 where: bonds (distance) C4'-P energy: -148.047 bonds (distance) P-C4' energy: -163.651 flat angles C4'-P-C4' energy: -170.342 flat angles P-C4'-P energy: -120.362 tors. eta vs tors. theta energy: -204.272 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2552.615989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.615989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.893842 (E_RNA) where: Base-Base interactions energy: -1783.120 where: short stacking energy: -743.386 Base-Backbone interact. energy: 2.551 local terms energy: -772.325113 where: bonds (distance) C4'-P energy: -152.874 bonds (distance) P-C4' energy: -157.703 flat angles C4'-P-C4' energy: -158.296 flat angles P-C4'-P energy: -111.233 tors. eta vs tors. theta energy: -192.220 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2315.558441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.558441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.025658 (E_RNA) where: Base-Base interactions energy: -1588.664 where: short stacking energy: -685.952 Base-Backbone interact. energy: -2.472 local terms energy: -725.889345 where: bonds (distance) C4'-P energy: -133.124 bonds (distance) P-C4' energy: -138.117 flat angles C4'-P-C4' energy: -174.854 flat angles P-C4'-P energy: -106.833 tors. eta vs tors. theta energy: -172.962 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2141.284318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.284318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.149352 (E_RNA) where: Base-Base interactions energy: -1429.434 where: short stacking energy: -631.981 Base-Backbone interact. energy: 2.023 local terms energy: -714.738010 where: bonds (distance) C4'-P energy: -156.679 bonds (distance) P-C4' energy: -154.173 flat angles C4'-P-C4' energy: -147.657 flat angles P-C4'-P energy: -93.146 tors. eta vs tors. theta energy: -163.082 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1798.636791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.636791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.067102 (E_RNA) where: Base-Base interactions energy: -1180.531 where: short stacking energy: -553.905 Base-Backbone interact. energy: -2.712 local terms energy: -616.824404 where: bonds (distance) C4'-P energy: -133.768 bonds (distance) P-C4' energy: -124.923 flat angles C4'-P-C4' energy: -154.110 flat angles P-C4'-P energy: -88.278 tors. eta vs tors. theta energy: -115.745 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1648.545077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.545077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.813798 (E_RNA) where: Base-Base interactions energy: -1104.179 where: short stacking energy: -507.405 Base-Backbone interact. energy: -3.079 local terms energy: -542.555450 where: bonds (distance) C4'-P energy: -126.065 bonds (distance) P-C4' energy: -118.380 flat angles C4'-P-C4' energy: -138.970 flat angles P-C4'-P energy: -68.143 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1271.213788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.213788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.295424 (E_RNA) where: Base-Base interactions energy: -749.288 where: short stacking energy: -371.160 Base-Backbone interact. energy: 0.363 local terms energy: -523.370661 where: bonds (distance) C4'-P energy: -133.641 bonds (distance) P-C4' energy: -143.832 flat angles C4'-P-C4' energy: -127.120 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 1.082 (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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -3041.006796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.006796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.290943 (E_RNA) where: Base-Base interactions energy: -2143.306 where: short stacking energy: -880.245 Base-Backbone interact. energy: -2.792 local terms energy: -895.192698 where: bonds (distance) C4'-P energy: -174.002 bonds (distance) P-C4' energy: -172.897 flat angles C4'-P-C4' energy: -180.576 flat angles P-C4'-P energy: -131.710 tors. eta vs tors. theta energy: -236.007 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2873.155190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.155190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.575544 (E_RNA) where: Base-Base interactions energy: -2022.350 where: short stacking energy: -853.099 Base-Backbone interact. energy: -2.575 local terms energy: -848.650884 where: bonds (distance) C4'-P energy: -149.174 bonds (distance) P-C4' energy: -163.495 flat angles C4'-P-C4' energy: -178.720 flat angles P-C4'-P energy: -114.133 tors. eta vs tors. theta energy: -243.130 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2686.919221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.919221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.281181 (E_RNA) where: Base-Base interactions energy: -1872.916 where: short stacking energy: -812.636 Base-Backbone interact. energy: -2.727 local terms energy: -811.637966 where: bonds (distance) C4'-P energy: -143.398 bonds (distance) P-C4' energy: -146.108 flat angles C4'-P-C4' energy: -183.861 flat angles P-C4'-P energy: -115.542 tors. eta vs tors. theta energy: -222.729 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2593.220859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.220859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.589524 (E_RNA) where: Base-Base interactions energy: -1816.188 where: short stacking energy: -802.205 Base-Backbone interact. energy: 1.377 local terms energy: -778.778662 where: bonds (distance) C4'-P energy: -128.934 bonds (distance) P-C4' energy: -152.092 flat angles C4'-P-C4' energy: -173.607 flat angles P-C4'-P energy: -112.716 tors. eta vs tors. theta energy: -211.430 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2504.639267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.639267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.960260 (E_RNA) where: Base-Base interactions energy: -1733.915 where: short stacking energy: -767.844 Base-Backbone interact. energy: -0.862 local terms energy: -770.183252 where: bonds (distance) C4'-P energy: -145.282 bonds (distance) P-C4' energy: -146.467 flat angles C4'-P-C4' energy: -171.882 flat angles P-C4'-P energy: -96.414 tors. eta vs tors. theta energy: -210.137 Dist. restrs. and SS energy: 0.321 (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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2302.918022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.918022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.210995 (E_RNA) where: Base-Base interactions energy: -1555.146 where: short stacking energy: -666.870 Base-Backbone interact. energy: 0.679 local terms energy: -748.744480 where: bonds (distance) C4'-P energy: -153.516 bonds (distance) P-C4' energy: -159.106 flat angles C4'-P-C4' energy: -159.009 flat angles P-C4'-P energy: -104.338 tors. eta vs tors. theta energy: -172.776 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2115.329729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.329729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.111251 (E_RNA) where: Base-Base interactions energy: -1471.201 where: short stacking energy: -640.904 Base-Backbone interact. energy: -2.319 local terms energy: -642.591741 where: bonds (distance) C4'-P energy: -120.521 bonds (distance) P-C4' energy: -134.617 flat angles C4'-P-C4' energy: -160.201 flat angles P-C4'-P energy: -80.990 tors. eta vs tors. theta energy: -146.262 Dist. restrs. and SS energy: 0.782 (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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1890.047749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.047749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.918838 (E_RNA) where: Base-Base interactions energy: -1246.302 where: short stacking energy: -576.049 Base-Backbone interact. energy: -1.819 local terms energy: -643.797161 where: bonds (distance) C4'-P energy: -144.027 bonds (distance) P-C4' energy: -140.810 flat angles C4'-P-C4' energy: -132.077 flat angles P-C4'-P energy: -87.776 tors. eta vs tors. theta energy: -139.107 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1671.604637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.604637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.836687 (E_RNA) where: Base-Base interactions energy: -1101.041 where: short stacking energy: -516.036 Base-Backbone interact. energy: 1.075 local terms energy: -572.870961 where: bonds (distance) C4'-P energy: -121.919 bonds (distance) P-C4' energy: -121.586 flat angles C4'-P-C4' energy: -142.641 flat angles P-C4'-P energy: -84.314 tors. eta vs tors. theta energy: -102.412 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1230.962334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.962334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.352951 (E_RNA) where: Base-Base interactions energy: -723.823 where: short stacking energy: -342.567 Base-Backbone interact. energy: 5.942 local terms energy: -514.471724 where: bonds (distance) C4'-P energy: -151.542 bonds (distance) P-C4' energy: -129.073 flat angles C4'-P-C4' energy: -119.841 flat angles P-C4'-P energy: -88.165 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -3043.336181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.336181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.334714 (E_RNA) where: Base-Base interactions energy: -2155.696 where: short stacking energy: -917.129 Base-Backbone interact. energy: -0.637 local terms energy: -888.002081 where: bonds (distance) C4'-P energy: -161.185 bonds (distance) P-C4' energy: -150.959 flat angles C4'-P-C4' energy: -182.768 flat angles P-C4'-P energy: -146.197 tors. eta vs tors. theta energy: -246.893 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2909.185813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.185813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.160324 (E_RNA) where: Base-Base interactions energy: -1996.592 where: short stacking energy: -861.900 Base-Backbone interact. energy: -4.721 local terms energy: -908.847283 where: bonds (distance) C4'-P energy: -176.466 bonds (distance) P-C4' energy: -164.392 flat angles C4'-P-C4' energy: -183.774 flat angles P-C4'-P energy: -136.550 tors. eta vs tors. theta energy: -247.665 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2671.468351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.468351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.263887 (E_RNA) where: Base-Base interactions energy: -1840.507 where: short stacking energy: -785.956 Base-Backbone interact. energy: -2.975 local terms energy: -828.782442 where: bonds (distance) C4'-P energy: -152.289 bonds (distance) P-C4' energy: -171.620 flat angles C4'-P-C4' energy: -171.842 flat angles P-C4'-P energy: -112.761 tors. eta vs tors. theta energy: -220.271 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2614.519432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.519432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.110577 (E_RNA) where: Base-Base interactions energy: -1798.513 where: short stacking energy: -810.460 Base-Backbone interact. energy: -5.353 local terms energy: -811.244461 where: bonds (distance) C4'-P energy: -155.428 bonds (distance) P-C4' energy: -126.150 flat angles C4'-P-C4' energy: -185.367 flat angles P-C4'-P energy: -104.224 tors. eta vs tors. theta energy: -240.076 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2501.694866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.694866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.546717 (E_RNA) where: Base-Base interactions energy: -1733.012 where: short stacking energy: -735.095 Base-Backbone interact. energy: 0.760 local terms energy: -770.294489 where: bonds (distance) C4'-P energy: -129.349 bonds (distance) P-C4' energy: -166.454 flat angles C4'-P-C4' energy: -170.335 flat angles P-C4'-P energy: -107.109 tors. eta vs tors. theta energy: -197.048 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2409.428821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.428821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.944949 (E_RNA) where: Base-Base interactions energy: -1681.308 where: short stacking energy: -717.497 Base-Backbone interact. energy: -3.120 local terms energy: -725.517762 where: bonds (distance) C4'-P energy: -138.595 bonds (distance) P-C4' energy: -129.097 flat angles C4'-P-C4' energy: -160.286 flat angles P-C4'-P energy: -111.541 tors. eta vs tors. theta energy: -186.000 Dist. restrs. and SS energy: 0.516 (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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2180.814187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.814187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.427270 (E_RNA) where: Base-Base interactions energy: -1471.838 where: short stacking energy: -647.876 Base-Backbone interact. energy: -0.262 local terms energy: -709.326732 where: bonds (distance) C4'-P energy: -145.503 bonds (distance) P-C4' energy: -149.707 flat angles C4'-P-C4' energy: -150.943 flat angles P-C4'-P energy: -96.550 tors. eta vs tors. theta energy: -166.623 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1890.172867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.172867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.805450 (E_RNA) where: Base-Base interactions energy: -1283.866 where: short stacking energy: -579.828 Base-Backbone interact. energy: -0.330 local terms energy: -606.610098 where: bonds (distance) C4'-P energy: -141.241 bonds (distance) P-C4' energy: -116.179 flat angles C4'-P-C4' energy: -131.850 flat angles P-C4'-P energy: -78.526 tors. eta vs tors. theta energy: -138.813 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1616.631895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.631895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.274689 (E_RNA) where: Base-Base interactions energy: -1042.240 where: short stacking energy: -481.515 Base-Backbone interact. energy: -2.289 local terms energy: -572.745680 where: bonds (distance) C4'-P energy: -120.920 bonds (distance) P-C4' energy: -125.935 flat angles C4'-P-C4' energy: -135.561 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -92.099 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1292.219299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.219299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.706554 (E_RNA) where: Base-Base interactions energy: -772.233 where: short stacking energy: -377.830 Base-Backbone interact. energy: -1.425 local terms energy: -519.048235 where: bonds (distance) C4'-P energy: -125.363 bonds (distance) P-C4' energy: -134.270 flat angles C4'-P-C4' energy: -142.506 flat angles P-C4'-P energy: -60.756 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -3002.110937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.110937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.461133 (E_RNA) where: Base-Base interactions energy: -2111.964 where: short stacking energy: -908.857 Base-Backbone interact. energy: -5.878 local terms energy: -884.619115 where: bonds (distance) C4'-P energy: -159.068 bonds (distance) P-C4' energy: -169.539 flat angles C4'-P-C4' energy: -193.915 flat angles P-C4'-P energy: -129.076 tors. eta vs tors. theta energy: -233.022 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2902.406957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.406957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.946376 (E_RNA) where: Base-Base interactions energy: -2008.090 where: short stacking energy: -852.342 Base-Backbone interact. energy: -5.545 local terms energy: -889.311149 where: bonds (distance) C4'-P energy: -175.661 bonds (distance) P-C4' energy: -158.038 flat angles C4'-P-C4' energy: -193.026 flat angles P-C4'-P energy: -124.161 tors. eta vs tors. theta energy: -238.425 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2710.029345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.029345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.448414 (E_RNA) where: Base-Base interactions energy: -1859.885 where: short stacking energy: -851.092 Base-Backbone interact. energy: -1.045 local terms energy: -849.519090 where: bonds (distance) C4'-P energy: -152.567 bonds (distance) P-C4' energy: -145.909 flat angles C4'-P-C4' energy: -188.358 flat angles P-C4'-P energy: -122.999 tors. eta vs tors. theta energy: -239.685 Dist. restrs. and SS energy: 0.419 (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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2573.324264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.324264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.744728 (E_RNA) where: Base-Base interactions energy: -1751.001 where: short stacking energy: -762.557 Base-Backbone interact. energy: -2.130 local terms energy: -820.613884 where: bonds (distance) C4'-P energy: -153.277 bonds (distance) P-C4' energy: -161.383 flat angles C4'-P-C4' energy: -176.630 flat angles P-C4'-P energy: -121.640 tors. eta vs tors. theta energy: -207.683 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2531.560054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.560054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.061674 (E_RNA) where: Base-Base interactions energy: -1763.567 where: short stacking energy: -785.125 Base-Backbone interact. energy: -3.775 local terms energy: -764.719722 where: bonds (distance) C4'-P energy: -129.875 bonds (distance) P-C4' energy: -140.913 flat angles C4'-P-C4' energy: -168.233 flat angles P-C4'-P energy: -111.436 tors. eta vs tors. theta energy: -214.263 Dist. restrs. and SS energy: 0.502 (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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2429.834436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.834436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.469990 (E_RNA) where: Base-Base interactions energy: -1671.166 where: short stacking energy: -726.403 Base-Backbone interact. energy: -4.113 local terms energy: -755.190914 where: bonds (distance) C4'-P energy: -140.165 bonds (distance) P-C4' energy: -134.043 flat angles C4'-P-C4' energy: -174.273 flat angles P-C4'-P energy: -103.262 tors. eta vs tors. theta energy: -203.448 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2171.851980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.851980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.566598 (E_RNA) where: Base-Base interactions energy: -1448.575 where: short stacking energy: -622.085 Base-Backbone interact. energy: 0.503 local terms energy: -724.494708 where: bonds (distance) C4'-P energy: -138.896 bonds (distance) P-C4' energy: -169.857 flat angles C4'-P-C4' energy: -176.058 flat angles P-C4'-P energy: -87.098 tors. eta vs tors. theta energy: -152.586 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1882.444657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.444657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.165851 (E_RNA) where: Base-Base interactions energy: -1254.279 where: short stacking energy: -549.552 Base-Backbone interact. energy: 1.367 local terms energy: -630.253243 where: bonds (distance) C4'-P energy: -125.314 bonds (distance) P-C4' energy: -145.885 flat angles C4'-P-C4' energy: -142.399 flat angles P-C4'-P energy: -96.237 tors. eta vs tors. theta energy: -120.418 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1648.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.202777 (E_RNA) where: Base-Base interactions energy: -1060.303 where: short stacking energy: -486.159 Base-Backbone interact. energy: -0.411 local terms energy: -588.488807 where: bonds (distance) C4'-P energy: -128.589 bonds (distance) P-C4' energy: -145.474 flat angles C4'-P-C4' energy: -137.240 flat angles P-C4'-P energy: -77.992 tors. eta vs tors. theta energy: -99.193 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1276.399022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.399022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.114128 (E_RNA) where: Base-Base interactions energy: -769.705 where: short stacking energy: -372.997 Base-Backbone interact. energy: -3.346 local terms energy: -505.063142 where: bonds (distance) C4'-P energy: -131.936 bonds (distance) P-C4' energy: -139.673 flat angles C4'-P-C4' energy: -129.576 flat angles P-C4'-P energy: -70.648 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -3005.007331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.007331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.316881 (E_RNA) where: Base-Base interactions energy: -2112.746 where: short stacking energy: -900.172 Base-Backbone interact. energy: -3.604 local terms energy: -888.966788 where: bonds (distance) C4'-P energy: -139.298 bonds (distance) P-C4' energy: -178.691 flat angles C4'-P-C4' energy: -196.985 flat angles P-C4'-P energy: -130.133 tors. eta vs tors. theta energy: -243.859 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2923.038740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.038740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.341917 (E_RNA) where: Base-Base interactions energy: -2022.231 where: short stacking energy: -873.425 Base-Backbone interact. energy: -3.605 local terms energy: -897.506001 where: bonds (distance) C4'-P energy: -159.761 bonds (distance) P-C4' energy: -163.883 flat angles C4'-P-C4' energy: -194.294 flat angles P-C4'-P energy: -130.088 tors. eta vs tors. theta energy: -249.480 Dist. restrs. and SS energy: 0.303 (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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2657.256829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.256829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.644471 (E_RNA) where: Base-Base interactions energy: -1848.955 where: short stacking energy: -819.230 Base-Backbone interact. energy: 1.366 local terms energy: -810.055403 where: bonds (distance) C4'-P energy: -150.016 bonds (distance) P-C4' energy: -154.696 flat angles C4'-P-C4' energy: -175.019 flat angles P-C4'-P energy: -102.803 tors. eta vs tors. theta energy: -227.522 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2570.695969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.695969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.984940 (E_RNA) where: Base-Base interactions energy: -1763.905 where: short stacking energy: -739.541 Base-Backbone interact. energy: -4.026 local terms energy: -803.054612 where: bonds (distance) C4'-P energy: -153.853 bonds (distance) P-C4' energy: -158.339 flat angles C4'-P-C4' energy: -173.780 flat angles P-C4'-P energy: -111.714 tors. eta vs tors. theta energy: -205.369 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2500.474017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.474017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.814060 (E_RNA) where: Base-Base interactions energy: -1697.893 where: short stacking energy: -745.165 Base-Backbone interact. energy: -5.697 local terms energy: -797.224339 where: bonds (distance) C4'-P energy: -152.113 bonds (distance) P-C4' energy: -167.657 flat angles C4'-P-C4' energy: -159.058 flat angles P-C4'-P energy: -113.259 tors. eta vs tors. theta energy: -205.139 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2412.208315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.208315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.645719 (E_RNA) where: Base-Base interactions energy: -1659.719 where: short stacking energy: -718.113 Base-Backbone interact. energy: -3.229 local terms energy: -749.697549 where: bonds (distance) C4'-P energy: -151.534 bonds (distance) P-C4' energy: -142.505 flat angles C4'-P-C4' energy: -159.627 flat angles P-C4'-P energy: -97.034 tors. eta vs tors. theta energy: -198.999 Dist. restrs. and SS energy: 0.437 (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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2138.439498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.439498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.741077 (E_RNA) where: Base-Base interactions energy: -1471.667 where: short stacking energy: -613.955 Base-Backbone interact. energy: -2.979 local terms energy: -664.095049 where: bonds (distance) C4'-P energy: -142.462 bonds (distance) P-C4' energy: -129.711 flat angles C4'-P-C4' energy: -155.016 flat angles P-C4'-P energy: -88.193 tors. eta vs tors. theta energy: -148.713 Dist. restrs. and SS energy: 0.302 (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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1862.506553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.506553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.673334 (E_RNA) where: Base-Base interactions energy: -1243.139 where: short stacking energy: -595.128 Base-Backbone interact. energy: -0.964 local terms energy: -619.570089 where: bonds (distance) C4'-P energy: -136.507 bonds (distance) P-C4' energy: -112.678 flat angles C4'-P-C4' energy: -140.335 flat angles P-C4'-P energy: -93.420 tors. eta vs tors. theta energy: -136.630 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1698.036920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.036920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.474001 (E_RNA) where: Base-Base interactions energy: -1125.472 where: short stacking energy: -495.682 Base-Backbone interact. energy: 6.653 local terms energy: -579.655297 where: bonds (distance) C4'-P energy: -120.704 bonds (distance) P-C4' energy: -137.400 flat angles C4'-P-C4' energy: -155.623 flat angles P-C4'-P energy: -61.247 tors. eta vs tors. theta energy: -104.681 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1250.379563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.379563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.780181 (E_RNA) where: Base-Base interactions energy: -737.374 where: short stacking energy: -368.642 Base-Backbone interact. energy: 2.678 local terms energy: -516.084896 where: bonds (distance) C4'-P energy: -133.215 bonds (distance) P-C4' energy: -155.293 flat angles C4'-P-C4' energy: -128.697 flat angles P-C4'-P energy: -56.552 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -3036.353528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.353528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.865441 (E_RNA) where: Base-Base interactions energy: -2143.715 where: short stacking energy: -904.376 Base-Backbone interact. energy: -3.727 local terms energy: -889.423023 where: bonds (distance) C4'-P energy: -164.478 bonds (distance) P-C4' energy: -162.721 flat angles C4'-P-C4' energy: -193.288 flat angles P-C4'-P energy: -133.622 tors. eta vs tors. theta energy: -235.315 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2908.902834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.902834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.133869 (E_RNA) where: Base-Base interactions energy: -1978.339 where: short stacking energy: -861.488 Base-Backbone interact. energy: -3.630 local terms energy: -927.164833 where: bonds (distance) C4'-P energy: -180.747 bonds (distance) P-C4' energy: -175.819 flat angles C4'-P-C4' energy: -193.963 flat angles P-C4'-P energy: -119.321 tors. eta vs tors. theta energy: -257.315 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2693.873264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.873264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.154284 (E_RNA) where: Base-Base interactions energy: -1869.797 where: short stacking energy: -826.856 Base-Backbone interact. energy: -2.130 local terms energy: -822.226798 where: bonds (distance) C4'-P energy: -152.534 bonds (distance) P-C4' energy: -164.714 flat angles C4'-P-C4' energy: -184.079 flat angles P-C4'-P energy: -98.990 tors. eta vs tors. theta energy: -221.910 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2583.624436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.624436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.409155 (E_RNA) where: Base-Base interactions energy: -1782.963 where: short stacking energy: -757.992 Base-Backbone interact. energy: -0.349 local terms energy: -801.096481 where: bonds (distance) C4'-P energy: -151.576 bonds (distance) P-C4' energy: -168.652 flat angles C4'-P-C4' energy: -161.309 flat angles P-C4'-P energy: -104.530 tors. eta vs tors. theta energy: -215.030 Dist. restrs. and SS energy: 0.785 (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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2510.336087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.336087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.643864 (E_RNA) where: Base-Base interactions energy: -1729.216 where: short stacking energy: -739.551 Base-Backbone interact. energy: 1.932 local terms energy: -783.359636 where: bonds (distance) C4'-P energy: -132.329 bonds (distance) P-C4' energy: -161.994 flat angles C4'-P-C4' energy: -177.805 flat angles P-C4'-P energy: -112.887 tors. eta vs tors. theta energy: -198.344 Dist. restrs. and SS energy: 0.308 (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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2365.593154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.593154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.077627 (E_RNA) where: Base-Base interactions energy: -1628.756 where: short stacking energy: -706.623 Base-Backbone interact. energy: -1.817 local terms energy: -735.504028 where: bonds (distance) C4'-P energy: -135.448 bonds (distance) P-C4' energy: -129.750 flat angles C4'-P-C4' energy: -171.146 flat angles P-C4'-P energy: -117.300 tors. eta vs tors. theta energy: -181.859 Dist. restrs. and SS energy: 0.484 (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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2137.963067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.963067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.256957 (E_RNA) where: Base-Base interactions energy: -1428.291 where: short stacking energy: -629.309 Base-Backbone interact. energy: -1.559 local terms energy: -709.406553 where: bonds (distance) C4'-P energy: -158.548 bonds (distance) P-C4' energy: -145.936 flat angles C4'-P-C4' energy: -152.597 flat angles P-C4'-P energy: -96.470 tors. eta vs tors. theta energy: -155.856 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1826.813332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.813332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.609856 (E_RNA) where: Base-Base interactions energy: -1210.720 where: short stacking energy: -558.054 Base-Backbone interact. energy: 3.371 local terms energy: -620.260811 where: bonds (distance) C4'-P energy: -128.652 bonds (distance) P-C4' energy: -143.979 flat angles C4'-P-C4' energy: -150.151 flat angles P-C4'-P energy: -85.887 tors. eta vs tors. theta energy: -111.593 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1671.463427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.463427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.410698 (E_RNA) where: Base-Base interactions energy: -1081.432 where: short stacking energy: -488.127 Base-Backbone interact. energy: -2.186 local terms energy: -588.793178 where: bonds (distance) C4'-P energy: -127.245 bonds (distance) P-C4' energy: -150.565 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -107.860 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1247.889968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.889968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.138074 (E_RNA) where: Base-Base interactions energy: -750.911 where: short stacking energy: -390.388 Base-Backbone interact. energy: -1.425 local terms energy: -496.802359 where: bonds (distance) C4'-P energy: -128.894 bonds (distance) P-C4' energy: -132.534 flat angles C4'-P-C4' energy: -117.634 flat angles P-C4'-P energy: -82.030 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -3004.566091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.566091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.900631 (E_RNA) where: Base-Base interactions energy: -2125.434 where: short stacking energy: -884.401 Base-Backbone interact. energy: -3.943 local terms energy: -875.523402 where: bonds (distance) C4'-P energy: -151.669 bonds (distance) P-C4' energy: -157.218 flat angles C4'-P-C4' energy: -194.060 flat angles P-C4'-P energy: -133.226 tors. eta vs tors. theta energy: -239.350 Dist. restrs. and SS energy: 0.335 (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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2886.526969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.526969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.959908 (E_RNA) where: Base-Base interactions energy: -2020.226 where: short stacking energy: -855.372 Base-Backbone interact. energy: -1.304 local terms energy: -865.430163 where: bonds (distance) C4'-P energy: -162.640 bonds (distance) P-C4' energy: -153.211 flat angles C4'-P-C4' energy: -193.656 flat angles P-C4'-P energy: -120.045 tors. eta vs tors. theta energy: -235.878 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2667.512069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.512069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.214963 (E_RNA) where: Base-Base interactions energy: -1836.907 where: short stacking energy: -833.595 Base-Backbone interact. energy: -1.159 local terms energy: -830.148373 where: bonds (distance) C4'-P energy: -155.638 bonds (distance) P-C4' energy: -145.467 flat angles C4'-P-C4' energy: -177.931 flat angles P-C4'-P energy: -128.067 tors. eta vs tors. theta energy: -223.044 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2656.324702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.324702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.477384 (E_RNA) where: Base-Base interactions energy: -1824.289 where: short stacking energy: -782.874 Base-Backbone interact. energy: -2.653 local terms energy: -830.535508 where: bonds (distance) C4'-P energy: -155.358 bonds (distance) P-C4' energy: -156.557 flat angles C4'-P-C4' energy: -182.704 flat angles P-C4'-P energy: -116.822 tors. eta vs tors. theta energy: -219.094 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2537.043650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.043650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.753606 (E_RNA) where: Base-Base interactions energy: -1750.321 where: short stacking energy: -755.975 Base-Backbone interact. energy: -1.695 local terms energy: -785.737732 where: bonds (distance) C4'-P energy: -139.436 bonds (distance) P-C4' energy: -167.181 flat angles C4'-P-C4' energy: -166.185 flat angles P-C4'-P energy: -109.789 tors. eta vs tors. theta energy: -203.147 Dist. restrs. and SS energy: 0.710 (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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2362.960903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.960903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.318854 (E_RNA) where: Base-Base interactions energy: -1608.254 where: short stacking energy: -700.340 Base-Backbone interact. energy: -3.194 local terms energy: -752.869985 where: bonds (distance) C4'-P energy: -132.418 bonds (distance) P-C4' energy: -162.616 flat angles C4'-P-C4' energy: -170.498 flat angles P-C4'-P energy: -104.153 tors. eta vs tors. theta energy: -183.186 Dist. restrs. and SS energy: 1.358 (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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2201.004111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.004111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.952789 (E_RNA) where: Base-Base interactions energy: -1503.386 where: short stacking energy: -649.919 Base-Backbone interact. energy: 2.919 local terms energy: -701.485994 where: bonds (distance) C4'-P energy: -138.785 bonds (distance) P-C4' energy: -141.603 flat angles C4'-P-C4' energy: -160.688 flat angles P-C4'-P energy: -104.514 tors. eta vs tors. theta energy: -155.897 Dist. restrs. and SS energy: 0.949 (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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1811.682798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.682798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.386397 (E_RNA) where: Base-Base interactions energy: -1181.335 where: short stacking energy: -542.454 Base-Backbone interact. energy: 3.703 local terms energy: -634.754147 where: bonds (distance) C4'-P energy: -137.976 bonds (distance) P-C4' energy: -144.385 flat angles C4'-P-C4' energy: -150.863 flat angles P-C4'-P energy: -91.971 tors. eta vs tors. theta energy: -109.558 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1721.934176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.934176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.725246 (E_RNA) where: Base-Base interactions energy: -1174.150 where: short stacking energy: -523.875 Base-Backbone interact. energy: 1.732 local terms energy: -550.307486 where: bonds (distance) C4'-P energy: -99.798 bonds (distance) P-C4' energy: -135.810 flat angles C4'-P-C4' energy: -128.327 flat angles P-C4'-P energy: -76.265 tors. eta vs tors. theta energy: -110.106 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1260.169082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.169082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.948375 (E_RNA) where: Base-Base interactions energy: -760.883 where: short stacking energy: -364.961 Base-Backbone interact. energy: -3.259 local terms energy: -496.806677 where: bonds (distance) C4'-P energy: -113.841 bonds (distance) P-C4' energy: -128.463 flat angles C4'-P-C4' energy: -140.058 flat angles P-C4'-P energy: -73.342 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2993.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.265283 (E_RNA) where: Base-Base interactions energy: -2095.018 where: short stacking energy: -886.627 Base-Backbone interact. energy: -5.529 local terms energy: -893.718636 where: bonds (distance) C4'-P energy: -171.193 bonds (distance) P-C4' energy: -165.733 flat angles C4'-P-C4' energy: -190.590 flat angles P-C4'-P energy: -115.089 tors. eta vs tors. theta energy: -251.113 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2889.584413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.584413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.179966 (E_RNA) where: Base-Base interactions energy: -1995.238 where: short stacking energy: -849.730 Base-Backbone interact. energy: -2.448 local terms energy: -892.493494 where: bonds (distance) C4'-P energy: -155.270 bonds (distance) P-C4' energy: -157.032 flat angles C4'-P-C4' energy: -196.018 flat angles P-C4'-P energy: -139.196 tors. eta vs tors. theta energy: -244.978 Dist. restrs. and SS energy: 0.596 (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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2649.600344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.600344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.007638 (E_RNA) where: Base-Base interactions energy: -1795.242 where: short stacking energy: -779.350 Base-Backbone interact. energy: -1.580 local terms energy: -853.185808 where: bonds (distance) C4'-P energy: -160.180 bonds (distance) P-C4' energy: -177.465 flat angles C4'-P-C4' energy: -183.495 flat angles P-C4'-P energy: -121.791 tors. eta vs tors. theta energy: -210.256 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2679.569633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.274634 (E_RNA) where: Base-Base interactions energy: -1849.492 where: short stacking energy: -812.376 Base-Backbone interact. energy: -0.644 local terms energy: -830.139092 where: bonds (distance) C4'-P energy: -150.888 bonds (distance) P-C4' energy: -163.344 flat angles C4'-P-C4' energy: -169.616 flat angles P-C4'-P energy: -117.223 tors. eta vs tors. theta energy: -229.069 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2484.422179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.422179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.758581 (E_RNA) where: Base-Base interactions energy: -1706.592 where: short stacking energy: -752.352 Base-Backbone interact. energy: -2.435 local terms energy: -775.732092 where: bonds (distance) C4'-P energy: -142.825 bonds (distance) P-C4' energy: -144.394 flat angles C4'-P-C4' energy: -162.080 flat angles P-C4'-P energy: -119.207 tors. eta vs tors. theta energy: -207.226 Dist. restrs. and SS energy: 0.336 (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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2326.000277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.000277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.045935 (E_RNA) where: Base-Base interactions energy: -1578.496 where: short stacking energy: -692.485 Base-Backbone interact. energy: 0.519 local terms energy: -749.069613 where: bonds (distance) C4'-P energy: -155.351 bonds (distance) P-C4' energy: -131.852 flat angles C4'-P-C4' energy: -165.072 flat angles P-C4'-P energy: -108.940 tors. eta vs tors. theta energy: -187.855 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2155.803007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.803007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.962851 (E_RNA) where: Base-Base interactions energy: -1515.138 where: short stacking energy: -632.520 Base-Backbone interact. energy: 2.180 local terms energy: -643.004861 where: bonds (distance) C4'-P energy: -128.394 bonds (distance) P-C4' energy: -130.540 flat angles C4'-P-C4' energy: -148.083 flat angles P-C4'-P energy: -94.721 tors. eta vs tors. theta energy: -141.268 Dist. restrs. and SS energy: 0.160 (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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1821.237194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.237194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.744923 (E_RNA) where: Base-Base interactions energy: -1169.510 where: short stacking energy: -556.731 Base-Backbone interact. energy: -2.048 local terms energy: -650.187756 where: bonds (distance) C4'-P energy: -131.716 bonds (distance) P-C4' energy: -156.835 flat angles C4'-P-C4' energy: -154.350 flat angles P-C4'-P energy: -79.027 tors. eta vs tors. theta energy: -128.260 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1786.774679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.774679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.449481 (E_RNA) where: Base-Base interactions energy: -1196.342 where: short stacking energy: -548.984 Base-Backbone interact. energy: -0.457 local terms energy: -590.650147 where: bonds (distance) C4'-P energy: -123.463 bonds (distance) P-C4' energy: -133.351 flat angles C4'-P-C4' energy: -140.679 flat angles P-C4'-P energy: -74.667 tors. eta vs tors. theta energy: -118.490 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1264.172205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.172205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.072144 (E_RNA) where: Base-Base interactions energy: -740.164 where: short stacking energy: -361.193 Base-Backbone interact. energy: 0.764 local terms energy: -525.671881 where: bonds (distance) C4'-P energy: -123.365 bonds (distance) P-C4' energy: -138.087 flat angles C4'-P-C4' energy: -126.106 flat angles P-C4'-P energy: -79.117 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -3016.365344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.365344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.817968 (E_RNA) where: Base-Base interactions energy: -2136.498 where: short stacking energy: -893.549 Base-Backbone interact. energy: -3.424 local terms energy: -876.895347 where: bonds (distance) C4'-P energy: -146.262 bonds (distance) P-C4' energy: -173.054 flat angles C4'-P-C4' energy: -183.211 flat angles P-C4'-P energy: -138.634 tors. eta vs tors. theta energy: -235.734 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2900.148232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.148232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.727290 (E_RNA) where: Base-Base interactions energy: -2022.422 where: short stacking energy: -872.610 Base-Backbone interact. energy: -5.110 local terms energy: -873.195639 where: bonds (distance) C4'-P energy: -156.321 bonds (distance) P-C4' energy: -171.793 flat angles C4'-P-C4' energy: -182.827 flat angles P-C4'-P energy: -119.377 tors. eta vs tors. theta energy: -242.878 Dist. restrs. and SS energy: 0.579 (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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2646.338100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.338100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.758554 (E_RNA) where: Base-Base interactions energy: -1847.750 where: short stacking energy: -822.891 Base-Backbone interact. energy: -1.392 local terms energy: -797.616543 where: bonds (distance) C4'-P energy: -150.391 bonds (distance) P-C4' energy: -140.056 flat angles C4'-P-C4' energy: -175.156 flat angles P-C4'-P energy: -117.320 tors. eta vs tors. theta energy: -214.692 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2655.131163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.131163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.447781 (E_RNA) where: Base-Base interactions energy: -1845.198 where: short stacking energy: -816.271 Base-Backbone interact. energy: -1.854 local terms energy: -808.395678 where: bonds (distance) C4'-P energy: -155.476 bonds (distance) P-C4' energy: -147.981 flat angles C4'-P-C4' energy: -177.609 flat angles P-C4'-P energy: -97.778 tors. eta vs tors. theta energy: -229.553 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2515.533695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.533695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.886371 (E_RNA) where: Base-Base interactions energy: -1726.285 where: short stacking energy: -775.813 Base-Backbone interact. energy: -0.496 local terms energy: -789.104750 where: bonds (distance) C4'-P energy: -136.227 bonds (distance) P-C4' energy: -167.440 flat angles C4'-P-C4' energy: -180.295 flat angles P-C4'-P energy: -93.096 tors. eta vs tors. theta energy: -212.047 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2312.624422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.624422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.889105 (E_RNA) where: Base-Base interactions energy: -1597.455 where: short stacking energy: -667.821 Base-Backbone interact. energy: -5.488 local terms energy: -709.945834 where: bonds (distance) C4'-P energy: -147.381 bonds (distance) P-C4' energy: -125.558 flat angles C4'-P-C4' energy: -167.502 flat angles P-C4'-P energy: -98.714 tors. eta vs tors. theta energy: -170.790 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2221.497120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.497120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.844755 (E_RNA) where: Base-Base interactions energy: -1530.606 where: short stacking energy: -667.741 Base-Backbone interact. energy: -3.730 local terms energy: -687.509335 where: bonds (distance) C4'-P energy: -125.448 bonds (distance) P-C4' energy: -160.084 flat angles C4'-P-C4' energy: -139.184 flat angles P-C4'-P energy: -101.054 tors. eta vs tors. theta energy: -161.739 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1854.217277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.217277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.844710 (E_RNA) where: Base-Base interactions energy: -1203.691 where: short stacking energy: -553.594 Base-Backbone interact. energy: -0.918 local terms energy: -650.235329 where: bonds (distance) C4'-P energy: -125.481 bonds (distance) P-C4' energy: -153.975 flat angles C4'-P-C4' energy: -161.619 flat angles P-C4'-P energy: -89.710 tors. eta vs tors. theta energy: -119.452 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1739.348819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.907857 (E_RNA) where: Base-Base interactions energy: -1148.594 where: short stacking energy: -515.585 Base-Backbone interact. energy: -1.327 local terms energy: -589.986480 where: bonds (distance) C4'-P energy: -139.148 bonds (distance) P-C4' energy: -120.853 flat angles C4'-P-C4' energy: -140.994 flat angles P-C4'-P energy: -89.336 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1335.337928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.337928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.617425 (E_RNA) where: Base-Base interactions energy: -829.308 where: short stacking energy: -424.877 Base-Backbone interact. energy: -3.187 local terms energy: -505.122064 where: bonds (distance) C4'-P energy: -148.125 bonds (distance) P-C4' energy: -119.822 flat angles C4'-P-C4' energy: -103.131 flat angles P-C4'-P energy: -76.308 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -3041.188280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.188280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.413462 (E_RNA) where: Base-Base interactions energy: -2133.547 where: short stacking energy: -919.275 Base-Backbone interact. energy: -2.457 local terms energy: -905.409188 where: bonds (distance) C4'-P energy: -170.170 bonds (distance) P-C4' energy: -176.405 flat angles C4'-P-C4' energy: -196.698 flat angles P-C4'-P energy: -124.075 tors. eta vs tors. theta energy: -238.062 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2876.213199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.213199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.700870 (E_RNA) where: Base-Base interactions energy: -1996.134 where: short stacking energy: -856.674 Base-Backbone interact. energy: -1.194 local terms energy: -879.373168 where: bonds (distance) C4'-P energy: -156.548 bonds (distance) P-C4' energy: -174.693 flat angles C4'-P-C4' energy: -182.169 flat angles P-C4'-P energy: -117.173 tors. eta vs tors. theta energy: -248.790 Dist. restrs. and SS energy: 0.488 (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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2635.658271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.658271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.359587 (E_RNA) where: Base-Base interactions energy: -1814.471 where: short stacking energy: -830.943 Base-Backbone interact. energy: 1.104 local terms energy: -822.992179 where: bonds (distance) C4'-P energy: -149.744 bonds (distance) P-C4' energy: -164.851 flat angles C4'-P-C4' energy: -181.039 flat angles P-C4'-P energy: -116.046 tors. eta vs tors. theta energy: -211.313 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2597.894425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.894425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.518564 (E_RNA) where: Base-Base interactions energy: -1825.928 where: short stacking energy: -802.633 Base-Backbone interact. energy: -3.562 local terms energy: -769.028281 where: bonds (distance) C4'-P energy: -145.979 bonds (distance) P-C4' energy: -139.996 flat angles C4'-P-C4' energy: -151.389 flat angles P-C4'-P energy: -115.261 tors. eta vs tors. theta energy: -216.404 Dist. restrs. and SS energy: 0.624 (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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2489.664073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.664073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.241110 (E_RNA) where: Base-Base interactions energy: -1698.706 where: short stacking energy: -762.421 Base-Backbone interact. energy: -2.683 local terms energy: -788.851889 where: bonds (distance) C4'-P energy: -146.719 bonds (distance) P-C4' energy: -155.715 flat angles C4'-P-C4' energy: -165.459 flat angles P-C4'-P energy: -116.349 tors. eta vs tors. theta energy: -204.610 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2273.315570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.315570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.191836 (E_RNA) where: Base-Base interactions energy: -1547.183 where: short stacking energy: -698.908 Base-Backbone interact. energy: -0.437 local terms energy: -726.571701 where: bonds (distance) C4'-P energy: -122.647 bonds (distance) P-C4' energy: -145.818 flat angles C4'-P-C4' energy: -160.441 flat angles P-C4'-P energy: -104.858 tors. eta vs tors. theta energy: -192.807 Dist. restrs. and SS energy: 0.876 (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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2152.379037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.379037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.991581 (E_RNA) where: Base-Base interactions energy: -1443.161 where: short stacking energy: -623.208 Base-Backbone interact. energy: 0.007 local terms energy: -709.837065 where: bonds (distance) C4'-P energy: -139.645 bonds (distance) P-C4' energy: -146.948 flat angles C4'-P-C4' energy: -159.147 flat angles P-C4'-P energy: -104.489 tors. eta vs tors. theta energy: -159.609 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1785.804156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.804156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.664591 (E_RNA) where: Base-Base interactions energy: -1168.588 where: short stacking energy: -512.161 Base-Backbone interact. energy: -3.922 local terms energy: -614.155018 where: bonds (distance) C4'-P energy: -142.695 bonds (distance) P-C4' energy: -147.855 flat angles C4'-P-C4' energy: -134.671 flat angles P-C4'-P energy: -87.526 tors. eta vs tors. theta energy: -101.407 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1680.600278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.600278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.742894 (E_RNA) where: Base-Base interactions energy: -1080.196 where: short stacking energy: -506.536 Base-Backbone interact. energy: -1.777 local terms energy: -599.770142 where: bonds (distance) C4'-P energy: -124.431 bonds (distance) P-C4' energy: -129.527 flat angles C4'-P-C4' energy: -151.127 flat angles P-C4'-P energy: -88.539 tors. eta vs tors. theta energy: -106.145 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1348.017787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.017787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.031302 (E_RNA) where: Base-Base interactions energy: -837.009 where: short stacking energy: -403.566 Base-Backbone interact. energy: -1.334 local terms energy: -510.688454 where: bonds (distance) C4'-P energy: -117.577 bonds (distance) P-C4' energy: -125.551 flat angles C4'-P-C4' energy: -129.223 flat angles P-C4'-P energy: -74.935 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -3038.751933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.751933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.247233 (E_RNA) where: Base-Base interactions energy: -2153.831 where: short stacking energy: -915.901 Base-Backbone interact. energy: -2.667 local terms energy: -882.749127 where: bonds (distance) C4'-P energy: -173.801 bonds (distance) P-C4' energy: -151.359 flat angles C4'-P-C4' energy: -188.983 flat angles P-C4'-P energy: -130.752 tors. eta vs tors. theta energy: -237.854 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2890.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.353493 (E_RNA) where: Base-Base interactions energy: -1992.748 where: short stacking energy: -874.125 Base-Backbone interact. energy: -1.386 local terms energy: -897.219078 where: bonds (distance) C4'-P energy: -167.711 bonds (distance) P-C4' energy: -161.393 flat angles C4'-P-C4' energy: -201.085 flat angles P-C4'-P energy: -115.238 tors. eta vs tors. theta energy: -251.792 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2774.919656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.919656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.527308 (E_RNA) where: Base-Base interactions energy: -1918.837 where: short stacking energy: -847.501 Base-Backbone interact. energy: -2.773 local terms energy: -853.917494 where: bonds (distance) C4'-P energy: -167.862 bonds (distance) P-C4' energy: -145.112 flat angles C4'-P-C4' energy: -181.610 flat angles P-C4'-P energy: -136.416 tors. eta vs tors. theta energy: -222.918 Dist. restrs. and SS energy: 0.608 (S_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: 214 Temperature: 1.050000 Total energy: -2566.240738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.240738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.830826 (E_RNA) where: Base-Base interactions energy: -1742.072 where: short stacking energy: -750.755 Base-Backbone interact. energy: 2.655 local terms energy: -827.414530 where: bonds (distance) C4'-P energy: -152.661 bonds (distance) P-C4' energy: -160.174 flat angles C4'-P-C4' energy: -180.136 flat angles P-C4'-P energy: -121.667 tors. eta vs tors. theta energy: -212.777 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2516.046897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.046897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.974952 (E_RNA) where: Base-Base interactions energy: -1752.065 where: short stacking energy: -754.989 Base-Backbone interact. energy: 0.176 local terms energy: -765.086061 where: bonds (distance) C4'-P energy: -144.278 bonds (distance) P-C4' energy: -135.737 flat angles C4'-P-C4' energy: -162.622 flat angles P-C4'-P energy: -112.990 tors. eta vs tors. theta energy: -209.459 Dist. restrs. and SS energy: 0.928 (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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2311.604854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.604854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.189176 (E_RNA) where: Base-Base interactions energy: -1611.362 where: short stacking energy: -678.218 Base-Backbone interact. energy: -0.664 local terms energy: -700.162610 where: bonds (distance) C4'-P energy: -137.093 bonds (distance) P-C4' energy: -149.524 flat angles C4'-P-C4' energy: -150.322 flat angles P-C4'-P energy: -88.071 tors. eta vs tors. theta energy: -175.152 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2281.966997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.966997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.867388 (E_RNA) where: Base-Base interactions energy: -1576.932 where: short stacking energy: -662.032 Base-Backbone interact. energy: -0.957 local terms energy: -704.978811 where: bonds (distance) C4'-P energy: -146.043 bonds (distance) P-C4' energy: -141.876 flat angles C4'-P-C4' energy: -145.253 flat angles P-C4'-P energy: -106.750 tors. eta vs tors. theta energy: -165.056 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1807.030215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.030215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.520092 (E_RNA) where: Base-Base interactions energy: -1175.338 where: short stacking energy: -555.192 Base-Backbone interact. energy: 0.087 local terms energy: -632.268773 where: bonds (distance) C4'-P energy: -137.119 bonds (distance) P-C4' energy: -134.533 flat angles C4'-P-C4' energy: -148.789 flat angles P-C4'-P energy: -95.113 tors. eta vs tors. theta energy: -116.714 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1653.112213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.112213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.843105 (E_RNA) where: Base-Base interactions energy: -1044.573 where: short stacking energy: -487.439 Base-Backbone interact. energy: -2.709 local terms energy: -608.560885 where: bonds (distance) C4'-P energy: -138.047 bonds (distance) P-C4' energy: -141.554 flat angles C4'-P-C4' energy: -133.482 flat angles P-C4'-P energy: -101.053 tors. eta vs tors. theta energy: -94.425 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1325.988237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.988237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.635618 (E_RNA) where: Base-Base interactions energy: -807.647 where: short stacking energy: -374.358 Base-Backbone interact. energy: -2.763 local terms energy: -516.225010 where: bonds (distance) C4'-P energy: -121.590 bonds (distance) P-C4' energy: -145.478 flat angles C4'-P-C4' energy: -127.087 flat angles P-C4'-P energy: -70.229 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.647 (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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -3018.590670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.590670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.126395 (E_RNA) where: Base-Base interactions energy: -2116.793 where: short stacking energy: -890.076 Base-Backbone interact. energy: -4.265 local terms energy: -898.069130 where: bonds (distance) C4'-P energy: -170.697 bonds (distance) P-C4' energy: -170.741 flat angles C4'-P-C4' energy: -198.060 flat angles P-C4'-P energy: -122.532 tors. eta vs tors. theta energy: -236.040 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2896.713513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.713513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.014714 (E_RNA) where: Base-Base interactions energy: -2040.134 where: short stacking energy: -887.730 Base-Backbone interact. energy: -1.035 local terms energy: -855.844930 where: bonds (distance) C4'-P energy: -154.803 bonds (distance) P-C4' energy: -155.958 flat angles C4'-P-C4' energy: -186.882 flat angles P-C4'-P energy: -110.575 tors. eta vs tors. theta energy: -247.627 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2783.142558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.142558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.050513 (E_RNA) where: Base-Base interactions energy: -1926.726 where: short stacking energy: -874.166 Base-Backbone interact. energy: -1.743 local terms energy: -855.582316 where: bonds (distance) C4'-P energy: -151.190 bonds (distance) P-C4' energy: -153.113 flat angles C4'-P-C4' energy: -185.700 flat angles P-C4'-P energy: -119.118 tors. eta vs tors. theta energy: -246.461 Dist. restrs. and SS energy: 0.908 (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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2616.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.540553 (E_RNA) where: Base-Base interactions energy: -1818.762 where: short stacking energy: -775.288 Base-Backbone interact. energy: -4.921 local terms energy: -792.857287 where: bonds (distance) C4'-P energy: -150.706 bonds (distance) P-C4' energy: -162.500 flat angles C4'-P-C4' energy: -171.422 flat angles P-C4'-P energy: -108.343 tors. eta vs tors. theta energy: -199.887 Dist. restrs. and SS energy: 0.527 (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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2496.526844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.526844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.331366 (E_RNA) where: Base-Base interactions energy: -1696.577 where: short stacking energy: -728.869 Base-Backbone interact. energy: -4.020 local terms energy: -796.734348 where: bonds (distance) C4'-P energy: -156.341 bonds (distance) P-C4' energy: -143.729 flat angles C4'-P-C4' energy: -170.607 flat angles P-C4'-P energy: -126.104 tors. eta vs tors. theta energy: -199.954 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2348.644909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.644909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.179878 (E_RNA) where: Base-Base interactions energy: -1622.918 where: short stacking energy: -696.347 Base-Backbone interact. energy: -3.877 local terms energy: -723.384549 where: bonds (distance) C4'-P energy: -134.142 bonds (distance) P-C4' energy: -152.920 flat angles C4'-P-C4' energy: -163.094 flat angles P-C4'-P energy: -93.715 tors. eta vs tors. theta energy: -179.514 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2280.351471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.351471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.301147 (E_RNA) where: Base-Base interactions energy: -1591.637 where: short stacking energy: -679.315 Base-Backbone interact. energy: 1.217 local terms energy: -690.881078 where: bonds (distance) C4'-P energy: -136.861 bonds (distance) P-C4' energy: -137.017 flat angles C4'-P-C4' energy: -147.293 flat angles P-C4'-P energy: -92.879 tors. eta vs tors. theta energy: -176.831 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1727.007654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.007654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.155904 (E_RNA) where: Base-Base interactions energy: -1113.728 where: short stacking energy: -524.882 Base-Backbone interact. energy: -2.002 local terms energy: -612.426643 where: bonds (distance) C4'-P energy: -127.496 bonds (distance) P-C4' energy: -149.085 flat angles C4'-P-C4' energy: -137.769 flat angles P-C4'-P energy: -93.955 tors. eta vs tors. theta energy: -104.122 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1729.376816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.376816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.305381 (E_RNA) where: Base-Base interactions energy: -1129.730 where: short stacking energy: -535.425 Base-Backbone interact. energy: -0.953 local terms energy: -599.622585 where: bonds (distance) C4'-P energy: -127.630 bonds (distance) P-C4' energy: -147.180 flat angles C4'-P-C4' energy: -135.138 flat angles P-C4'-P energy: -75.793 tors. eta vs tors. theta energy: -113.882 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1356.555680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.555680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.590869 (E_RNA) where: Base-Base interactions energy: -852.623 where: short stacking energy: -403.970 Base-Backbone interact. energy: 5.069 local terms energy: -510.036025 where: bonds (distance) C4'-P energy: -114.714 bonds (distance) P-C4' energy: -134.850 flat angles C4'-P-C4' energy: -128.787 flat angles P-C4'-P energy: -71.927 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -3009.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.143175 (E_RNA) where: Base-Base interactions energy: -2115.950 where: short stacking energy: -886.110 Base-Backbone interact. energy: -5.071 local terms energy: -889.121742 where: bonds (distance) C4'-P energy: -164.097 bonds (distance) P-C4' energy: -165.079 flat angles C4'-P-C4' energy: -191.370 flat angles P-C4'-P energy: -133.266 tors. eta vs tors. theta energy: -235.310 Dist. restrs. and SS energy: 0.319 (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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2932.619281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.619281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.178422 (E_RNA) where: Base-Base interactions energy: -2021.864 where: short stacking energy: -903.112 Base-Backbone interact. energy: -2.512 local terms energy: -908.802090 where: bonds (distance) C4'-P energy: -157.753 bonds (distance) P-C4' energy: -177.442 flat angles C4'-P-C4' energy: -188.451 flat angles P-C4'-P energy: -129.962 tors. eta vs tors. theta energy: -255.194 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2830.120764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.120764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.234576 (E_RNA) where: Base-Base interactions energy: -1958.968 where: short stacking energy: -845.250 Base-Backbone interact. energy: -3.540 local terms energy: -868.726676 where: bonds (distance) C4'-P energy: -170.673 bonds (distance) P-C4' energy: -146.805 flat angles C4'-P-C4' energy: -189.072 flat angles P-C4'-P energy: -123.287 tors. eta vs tors. theta energy: -238.890 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2597.548713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.548713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.107856 (E_RNA) where: Base-Base interactions energy: -1817.173 where: short stacking energy: -784.183 Base-Backbone interact. energy: -2.469 local terms energy: -778.466001 where: bonds (distance) C4'-P energy: -137.763 bonds (distance) P-C4' energy: -158.459 flat angles C4'-P-C4' energy: -168.998 flat angles P-C4'-P energy: -103.717 tors. eta vs tors. theta energy: -209.529 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2455.556881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.556881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.447480 (E_RNA) where: Base-Base interactions energy: -1683.342 where: short stacking energy: -740.225 Base-Backbone interact. energy: -1.887 local terms energy: -771.218787 where: bonds (distance) C4'-P energy: -141.603 bonds (distance) P-C4' energy: -154.719 flat angles C4'-P-C4' energy: -174.766 flat angles P-C4'-P energy: -106.889 tors. eta vs tors. theta energy: -193.242 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2311.696119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.696119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.147761 (E_RNA) where: Base-Base interactions energy: -1583.212 where: short stacking energy: -674.728 Base-Backbone interact. energy: 3.442 local terms energy: -732.377710 where: bonds (distance) C4'-P energy: -146.297 bonds (distance) P-C4' energy: -157.728 flat angles C4'-P-C4' energy: -151.444 flat angles P-C4'-P energy: -99.775 tors. eta vs tors. theta energy: -177.134 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2212.814666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.814666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.515527 (E_RNA) where: Base-Base interactions energy: -1503.479 where: short stacking energy: -669.155 Base-Backbone interact. energy: -3.867 local terms energy: -706.169546 where: bonds (distance) C4'-P energy: -137.067 bonds (distance) P-C4' energy: -157.066 flat angles C4'-P-C4' energy: -160.449 flat angles P-C4'-P energy: -91.916 tors. eta vs tors. theta energy: -159.671 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1679.127112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.127112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.506454 (E_RNA) where: Base-Base interactions energy: -1093.322 where: short stacking energy: -474.427 Base-Backbone interact. energy: 0.788 local terms energy: -587.971907 where: bonds (distance) C4'-P energy: -137.957 bonds (distance) P-C4' energy: -148.378 flat angles C4'-P-C4' energy: -128.803 flat angles P-C4'-P energy: -91.600 tors. eta vs tors. theta energy: -81.235 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1693.295858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.295858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.781181 (E_RNA) where: Base-Base interactions energy: -1113.372 where: short stacking energy: -493.560 Base-Backbone interact. energy: 1.349 local terms energy: -582.758349 where: bonds (distance) C4'-P energy: -136.188 bonds (distance) P-C4' energy: -146.704 flat angles C4'-P-C4' energy: -130.431 flat angles P-C4'-P energy: -82.430 tors. eta vs tors. theta energy: -87.005 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1315.364255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.364255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.946097 (E_RNA) where: Base-Base interactions energy: -797.409 where: short stacking energy: -388.296 Base-Backbone interact. energy: -3.022 local terms energy: -515.515151 where: bonds (distance) C4'-P energy: -150.892 bonds (distance) P-C4' energy: -136.290 flat angles C4'-P-C4' energy: -115.164 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -3049.304819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.304819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.449917 (E_RNA) where: Base-Base interactions energy: -2150.876 where: short stacking energy: -900.348 Base-Backbone interact. energy: 0.680 local terms energy: -899.254555 where: bonds (distance) C4'-P energy: -156.500 bonds (distance) P-C4' energy: -167.079 flat angles C4'-P-C4' energy: -186.368 flat angles P-C4'-P energy: -138.403 tors. eta vs tors. theta energy: -250.904 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2907.503683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.503683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.722201 (E_RNA) where: Base-Base interactions energy: -2045.571 where: short stacking energy: -867.840 Base-Backbone interact. energy: -3.828 local terms energy: -858.322498 where: bonds (distance) C4'-P energy: -145.750 bonds (distance) P-C4' energy: -151.013 flat angles C4'-P-C4' energy: -186.154 flat angles P-C4'-P energy: -123.908 tors. eta vs tors. theta energy: -251.497 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2817.188784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.188784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.219978 (E_RNA) where: Base-Base interactions energy: -1950.071 where: short stacking energy: -830.691 Base-Backbone interact. energy: 4.433 local terms energy: -872.581842 where: bonds (distance) C4'-P energy: -161.039 bonds (distance) P-C4' energy: -155.457 flat angles C4'-P-C4' energy: -178.691 flat angles P-C4'-P energy: -131.787 tors. eta vs tors. theta energy: -245.608 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2562.397404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.397404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.866016 (E_RNA) where: Base-Base interactions energy: -1770.087 where: short stacking energy: -776.738 Base-Backbone interact. energy: -3.904 local terms energy: -788.874626 where: bonds (distance) C4'-P energy: -131.618 bonds (distance) P-C4' energy: -164.832 flat angles C4'-P-C4' energy: -170.854 flat angles P-C4'-P energy: -120.783 tors. eta vs tors. theta energy: -200.787 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2481.681780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.681780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.741777 (E_RNA) where: Base-Base interactions energy: -1739.945 where: short stacking energy: -736.312 Base-Backbone interact. energy: -1.325 local terms energy: -740.471460 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -152.833 flat angles C4'-P-C4' energy: -159.410 flat angles P-C4'-P energy: -97.513 tors. eta vs tors. theta energy: -212.444 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2313.299761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.299761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.988052 (E_RNA) where: Base-Base interactions energy: -1599.228 where: short stacking energy: -679.113 Base-Backbone interact. energy: 4.915 local terms energy: -719.675072 where: bonds (distance) C4'-P energy: -132.553 bonds (distance) P-C4' energy: -150.891 flat angles C4'-P-C4' energy: -159.966 flat angles P-C4'-P energy: -104.796 tors. eta vs tors. theta energy: -171.469 Dist. restrs. and SS energy: 0.688 (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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2175.107908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.107908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.500923 (E_RNA) where: Base-Base interactions energy: -1481.075 where: short stacking energy: -650.188 Base-Backbone interact. energy: -0.494 local terms energy: -693.931696 where: bonds (distance) C4'-P energy: -150.671 bonds (distance) P-C4' energy: -154.917 flat angles C4'-P-C4' energy: -123.486 flat angles P-C4'-P energy: -107.728 tors. eta vs tors. theta energy: -157.131 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1714.464684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.464684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.007360 (E_RNA) where: Base-Base interactions energy: -1107.095 where: short stacking energy: -523.667 Base-Backbone interact. energy: -4.154 local terms energy: -603.758173 where: bonds (distance) C4'-P energy: -122.500 bonds (distance) P-C4' energy: -139.482 flat angles C4'-P-C4' energy: -137.719 flat angles P-C4'-P energy: -107.166 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1616.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.581309 (E_RNA) where: Base-Base interactions energy: -1026.173 where: short stacking energy: -484.861 Base-Backbone interact. energy: -3.245 local terms energy: -589.162700 where: bonds (distance) C4'-P energy: -102.023 bonds (distance) P-C4' energy: -149.602 flat angles C4'-P-C4' energy: -142.156 flat angles P-C4'-P energy: -94.889 tors. eta vs tors. theta energy: -100.492 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1212.191555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.191555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.086769 (E_RNA) where: Base-Base interactions energy: -738.495 where: short stacking energy: -347.178 Base-Backbone interact. energy: -1.404 local terms energy: -473.187821 where: bonds (distance) C4'-P energy: -112.154 bonds (distance) P-C4' energy: -137.543 flat angles C4'-P-C4' energy: -103.832 flat angles P-C4'-P energy: -82.701 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -3055.586087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.586087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.867325 (E_RNA) where: Base-Base interactions energy: -2156.112 where: short stacking energy: -926.755 Base-Backbone interact. energy: -3.281 local terms energy: -896.473908 where: bonds (distance) C4'-P energy: -157.126 bonds (distance) P-C4' energy: -164.759 flat angles C4'-P-C4' energy: -197.614 flat angles P-C4'-P energy: -123.644 tors. eta vs tors. theta energy: -253.331 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2889.919750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.919750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.462419 (E_RNA) where: Base-Base interactions energy: -1993.595 where: short stacking energy: -859.203 Base-Backbone interact. energy: 0.482 local terms energy: -897.349404 where: bonds (distance) C4'-P energy: -157.998 bonds (distance) P-C4' energy: -163.950 flat angles C4'-P-C4' energy: -190.786 flat angles P-C4'-P energy: -124.302 tors. eta vs tors. theta energy: -260.313 Dist. restrs. and SS energy: 0.543 (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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2762.204633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.204633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.999097 (E_RNA) where: Base-Base interactions energy: -1926.984 where: short stacking energy: -851.598 Base-Backbone interact. energy: -0.621 local terms energy: -835.393774 where: bonds (distance) C4'-P energy: -142.886 bonds (distance) P-C4' energy: -155.827 flat angles C4'-P-C4' energy: -184.361 flat angles P-C4'-P energy: -113.460 tors. eta vs tors. theta energy: -238.860 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2581.939626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.939626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.560846 (E_RNA) where: Base-Base interactions energy: -1779.922 where: short stacking energy: -773.190 Base-Backbone interact. energy: -1.529 local terms energy: -801.109838 where: bonds (distance) C4'-P energy: -151.411 bonds (distance) P-C4' energy: -157.131 flat angles C4'-P-C4' energy: -171.611 flat angles P-C4'-P energy: -104.366 tors. eta vs tors. theta energy: -216.590 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2541.973033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.973033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.008317 (E_RNA) where: Base-Base interactions energy: -1753.592 where: short stacking energy: -736.697 Base-Backbone interact. energy: 0.425 local terms energy: -789.841432 where: bonds (distance) C4'-P energy: -147.930 bonds (distance) P-C4' energy: -148.356 flat angles C4'-P-C4' energy: -186.299 flat angles P-C4'-P energy: -105.206 tors. eta vs tors. theta energy: -202.051 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2314.850552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.850552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.219909 (E_RNA) where: Base-Base interactions energy: -1572.394 where: short stacking energy: -676.484 Base-Backbone interact. energy: 2.783 local terms energy: -746.609665 where: bonds (distance) C4'-P energy: -125.102 bonds (distance) P-C4' energy: -147.222 flat angles C4'-P-C4' energy: -167.765 flat angles P-C4'-P energy: -109.064 tors. eta vs tors. theta energy: -197.455 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2205.032513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.032513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.712644 (E_RNA) where: Base-Base interactions energy: -1525.162 where: short stacking energy: -671.154 Base-Backbone interact. energy: 1.306 local terms energy: -681.856804 where: bonds (distance) C4'-P energy: -145.532 bonds (distance) P-C4' energy: -135.462 flat angles C4'-P-C4' energy: -140.006 flat angles P-C4'-P energy: -94.595 tors. eta vs tors. theta energy: -166.262 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1735.410871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.410871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.216617 (E_RNA) where: Base-Base interactions energy: -1126.027 where: short stacking energy: -489.928 Base-Backbone interact. energy: -1.924 local terms energy: -608.265636 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -142.102 flat angles C4'-P-C4' energy: -147.604 flat angles P-C4'-P energy: -92.203 tors. eta vs tors. theta energy: -96.191 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1590.226337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.226337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.723977 (E_RNA) where: Base-Base interactions energy: -1014.757 where: short stacking energy: -465.609 Base-Backbone interact. energy: -0.235 local terms energy: -575.732005 where: bonds (distance) C4'-P energy: -136.407 bonds (distance) P-C4' energy: -121.443 flat angles C4'-P-C4' energy: -141.387 flat angles P-C4'-P energy: -99.318 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1203.587291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.587291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.553094 (E_RNA) where: Base-Base interactions energy: -720.743 where: short stacking energy: -355.675 Base-Backbone interact. energy: 2.760 local terms energy: -486.570838 where: bonds (distance) C4'-P energy: -112.471 bonds (distance) P-C4' energy: -124.593 flat angles C4'-P-C4' energy: -134.546 flat angles P-C4'-P energy: -74.025 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -3078.998722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.998722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.107738 (E_RNA) where: Base-Base interactions energy: -2151.861 where: short stacking energy: -892.689 Base-Backbone interact. energy: -3.269 local terms energy: -923.977555 where: bonds (distance) C4'-P energy: -165.440 bonds (distance) P-C4' energy: -171.252 flat angles C4'-P-C4' energy: -199.394 flat angles P-C4'-P energy: -138.104 tors. eta vs tors. theta energy: -249.788 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2916.278738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.278738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.561391 (E_RNA) where: Base-Base interactions energy: -2034.028 where: short stacking energy: -906.522 Base-Backbone interact. energy: -3.375 local terms energy: -879.158607 where: bonds (distance) C4'-P energy: -155.205 bonds (distance) P-C4' energy: -164.930 flat angles C4'-P-C4' energy: -196.567 flat angles P-C4'-P energy: -110.848 tors. eta vs tors. theta energy: -251.607 Dist. restrs. and SS energy: 0.283 (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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2800.138278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.138278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.866902 (E_RNA) where: Base-Base interactions energy: -1950.436 where: short stacking energy: -813.985 Base-Backbone interact. energy: -0.830 local terms energy: -849.600533 where: bonds (distance) C4'-P energy: -137.344 bonds (distance) P-C4' energy: -163.813 flat angles C4'-P-C4' energy: -191.091 flat angles P-C4'-P energy: -126.493 tors. eta vs tors. theta energy: -230.860 Dist. restrs. and SS energy: 0.729 (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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2547.985311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.985311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.320445 (E_RNA) where: Base-Base interactions energy: -1741.115 where: short stacking energy: -778.690 Base-Backbone interact. energy: 5.462 local terms energy: -812.667595 where: bonds (distance) C4'-P energy: -146.091 bonds (distance) P-C4' energy: -163.255 flat angles C4'-P-C4' energy: -175.498 flat angles P-C4'-P energy: -112.396 tors. eta vs tors. theta energy: -215.428 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2520.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.924359 (E_RNA) where: Base-Base interactions energy: -1773.450 where: short stacking energy: -759.316 Base-Backbone interact. energy: -2.697 local terms energy: -744.777235 where: bonds (distance) C4'-P energy: -144.889 bonds (distance) P-C4' energy: -137.044 flat angles C4'-P-C4' energy: -179.615 flat angles P-C4'-P energy: -100.071 tors. eta vs tors. theta energy: -183.158 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2291.412696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.412696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.059547 (E_RNA) where: Base-Base interactions energy: -1561.264 where: short stacking energy: -716.412 Base-Backbone interact. energy: -4.148 local terms energy: -726.647631 where: bonds (distance) C4'-P energy: -128.193 bonds (distance) P-C4' energy: -148.706 flat angles C4'-P-C4' energy: -165.221 flat angles P-C4'-P energy: -109.849 tors. eta vs tors. theta energy: -174.678 Dist. restrs. and SS energy: 0.647 (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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2178.526864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.526864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.788163 (E_RNA) where: Base-Base interactions energy: -1503.467 where: short stacking energy: -633.368 Base-Backbone interact. energy: -3.672 local terms energy: -671.648976 where: bonds (distance) C4'-P energy: -133.975 bonds (distance) P-C4' energy: -139.487 flat angles C4'-P-C4' energy: -164.552 flat angles P-C4'-P energy: -82.072 tors. eta vs tors. theta energy: -151.562 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1740.089242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.089242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.454450 (E_RNA) where: Base-Base interactions energy: -1118.139 where: short stacking energy: -512.497 Base-Backbone interact. energy: 0.677 local terms energy: -622.993207 where: bonds (distance) C4'-P energy: -144.123 bonds (distance) P-C4' energy: -138.971 flat angles C4'-P-C4' energy: -140.546 flat angles P-C4'-P energy: -88.592 tors. eta vs tors. theta energy: -110.761 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1623.839210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.839210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.520803 (E_RNA) where: Base-Base interactions energy: -1042.018 where: short stacking energy: -493.119 Base-Backbone interact. energy: 8.818 local terms energy: -591.320461 where: bonds (distance) C4'-P energy: -133.951 bonds (distance) P-C4' energy: -135.983 flat angles C4'-P-C4' energy: -155.900 flat angles P-C4'-P energy: -81.930 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1210.441184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.441184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.398083 (E_RNA) where: Base-Base interactions energy: -698.301 where: short stacking energy: -358.202 Base-Backbone interact. energy: -1.708 local terms energy: -511.389026 where: bonds (distance) C4'-P energy: -135.859 bonds (distance) P-C4' energy: -148.590 flat angles C4'-P-C4' energy: -133.662 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.957 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -3044.867493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.867493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.069933 (E_RNA) where: Base-Base interactions energy: -2155.309 where: short stacking energy: -891.982 Base-Backbone interact. energy: -4.477 local terms energy: -885.283714 where: bonds (distance) C4'-P energy: -161.976 bonds (distance) P-C4' energy: -170.466 flat angles C4'-P-C4' energy: -192.279 flat angles P-C4'-P energy: -119.133 tors. eta vs tors. theta energy: -241.430 Dist. restrs. and SS energy: 0.202 (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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2909.992015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.992015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.202223 (E_RNA) where: Base-Base interactions energy: -2033.758 where: short stacking energy: -903.738 Base-Backbone interact. energy: -1.230 local terms energy: -875.214801 where: bonds (distance) C4'-P energy: -151.069 bonds (distance) P-C4' energy: -149.017 flat angles C4'-P-C4' energy: -191.222 flat angles P-C4'-P energy: -132.412 tors. eta vs tors. theta energy: -251.494 Dist. restrs. and SS energy: 0.210 (S_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: 220 Temperature: 1.000000 Total energy: -2791.204577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.204577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.585083 (E_RNA) where: Base-Base interactions energy: -1971.803 where: short stacking energy: -807.766 Base-Backbone interact. energy: -2.842 local terms energy: -816.939930 where: bonds (distance) C4'-P energy: -153.018 bonds (distance) P-C4' energy: -153.102 flat angles C4'-P-C4' energy: -159.703 flat angles P-C4'-P energy: -120.480 tors. eta vs tors. theta energy: -230.637 Dist. restrs. and SS energy: 0.381 (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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2522.680794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.680794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.105920 (E_RNA) where: Base-Base interactions energy: -1736.491 where: short stacking energy: -762.772 Base-Backbone interact. energy: -1.906 local terms energy: -784.708691 where: bonds (distance) C4'-P energy: -133.476 bonds (distance) P-C4' energy: -162.254 flat angles C4'-P-C4' energy: -186.536 flat angles P-C4'-P energy: -96.553 tors. eta vs tors. theta energy: -205.890 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2446.378088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.378088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.240917 (E_RNA) where: Base-Base interactions energy: -1672.723 where: short stacking energy: -727.717 Base-Backbone interact. energy: -4.000 local terms energy: -770.518103 where: bonds (distance) C4'-P energy: -149.845 bonds (distance) P-C4' energy: -162.679 flat angles C4'-P-C4' energy: -165.039 flat angles P-C4'-P energy: -103.893 tors. eta vs tors. theta energy: -189.061 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2262.656071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.656071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.684369 (E_RNA) where: Base-Base interactions energy: -1545.740 where: short stacking energy: -687.303 Base-Backbone interact. energy: -1.200 local terms energy: -716.745170 where: bonds (distance) C4'-P energy: -134.916 bonds (distance) P-C4' energy: -133.453 flat angles C4'-P-C4' energy: -169.107 flat angles P-C4'-P energy: -109.919 tors. eta vs tors. theta energy: -169.350 Dist. restrs. and SS energy: 1.028 (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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2203.704971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.704971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.768440 (E_RNA) where: Base-Base interactions energy: -1500.333 where: short stacking energy: -651.081 Base-Backbone interact. energy: -2.533 local terms energy: -701.902426 where: bonds (distance) C4'-P energy: -150.826 bonds (distance) P-C4' energy: -139.199 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -90.895 tors. eta vs tors. theta energy: -159.628 Dist. restrs. and SS energy: 1.063 (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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1815.307399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.307399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.611728 (E_RNA) where: Base-Base interactions energy: -1153.213 where: short stacking energy: -548.960 Base-Backbone interact. energy: 0.670 local terms energy: -664.068892 where: bonds (distance) C4'-P energy: -141.058 bonds (distance) P-C4' energy: -142.886 flat angles C4'-P-C4' energy: -143.431 flat angles P-C4'-P energy: -104.701 tors. eta vs tors. theta energy: -131.994 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1559.498059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.498059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.308466 (E_RNA) where: Base-Base interactions energy: -1058.766 where: short stacking energy: -472.489 Base-Backbone interact. energy: -1.164 local terms energy: -500.378289 where: bonds (distance) C4'-P energy: -132.294 bonds (distance) P-C4' energy: -105.441 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -74.670 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1272.404541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.404541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.380406 (E_RNA) where: Base-Base interactions energy: -764.292 where: short stacking energy: -399.791 Base-Backbone interact. energy: 2.027 local terms energy: -511.115505 where: bonds (distance) C4'-P energy: -110.072 bonds (distance) P-C4' energy: -131.186 flat angles C4'-P-C4' energy: -128.082 flat angles P-C4'-P energy: -70.459 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: 0.976 (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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -3034.303770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.303770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.734235 (E_RNA) where: Base-Base interactions energy: -2122.618 where: short stacking energy: -891.221 Base-Backbone interact. energy: -4.968 local terms energy: -907.147971 where: bonds (distance) C4'-P energy: -148.530 bonds (distance) P-C4' energy: -190.600 flat angles C4'-P-C4' energy: -202.721 flat angles P-C4'-P energy: -122.526 tors. eta vs tors. theta energy: -242.770 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2867.579303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.579303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.913277 (E_RNA) where: Base-Base interactions energy: -1976.446 where: short stacking energy: -868.601 Base-Backbone interact. energy: -0.485 local terms energy: -890.982697 where: bonds (distance) C4'-P energy: -163.510 bonds (distance) P-C4' energy: -173.245 flat angles C4'-P-C4' energy: -186.582 flat angles P-C4'-P energy: -122.139 tors. eta vs tors. theta energy: -245.507 Dist. restrs. and SS energy: 0.334 (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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2808.726680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.398955 (E_RNA) where: Base-Base interactions energy: -1927.820 where: short stacking energy: -830.998 Base-Backbone interact. energy: -3.585 local terms energy: -877.994274 where: bonds (distance) C4'-P energy: -151.468 bonds (distance) P-C4' energy: -178.150 flat angles C4'-P-C4' energy: -181.450 flat angles P-C4'-P energy: -135.882 tors. eta vs tors. theta energy: -231.044 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2536.473996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.473996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.112379 (E_RNA) where: Base-Base interactions energy: -1737.011 where: short stacking energy: -767.644 Base-Backbone interact. energy: -2.962 local terms energy: -797.139375 where: bonds (distance) C4'-P energy: -145.044 bonds (distance) P-C4' energy: -151.226 flat angles C4'-P-C4' energy: -192.306 flat angles P-C4'-P energy: -108.143 tors. eta vs tors. theta energy: -200.420 Dist. restrs. and SS energy: 0.638 (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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2463.275712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.275712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.047983 (E_RNA) where: Base-Base interactions energy: -1706.326 where: short stacking energy: -740.740 Base-Backbone interact. energy: 9.068 local terms energy: -766.790370 where: bonds (distance) C4'-P energy: -148.290 bonds (distance) P-C4' energy: -142.078 flat angles C4'-P-C4' energy: -174.750 flat angles P-C4'-P energy: -112.860 tors. eta vs tors. theta energy: -188.814 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2278.976327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.976327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.483541 (E_RNA) where: Base-Base interactions energy: -1576.401 where: short stacking energy: -655.543 Base-Backbone interact. energy: 1.587 local terms energy: -704.669396 where: bonds (distance) C4'-P energy: -128.314 bonds (distance) P-C4' energy: -131.210 flat angles C4'-P-C4' energy: -168.123 flat angles P-C4'-P energy: -111.623 tors. eta vs tors. theta energy: -165.400 Dist. restrs. and SS energy: 0.507 (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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2169.128506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.128506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.508323 (E_RNA) where: Base-Base interactions energy: -1501.074 where: short stacking energy: -637.871 Base-Backbone interact. energy: 1.561 local terms energy: -669.995217 where: bonds (distance) C4'-P energy: -139.145 bonds (distance) P-C4' energy: -145.895 flat angles C4'-P-C4' energy: -151.696 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -150.075 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1745.959587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.959587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.398375 (E_RNA) where: Base-Base interactions energy: -1107.609 where: short stacking energy: -526.150 Base-Backbone interact. energy: -0.473 local terms energy: -638.316553 where: bonds (distance) C4'-P energy: -133.943 bonds (distance) P-C4' energy: -138.035 flat angles C4'-P-C4' energy: -160.920 flat angles P-C4'-P energy: -97.257 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1564.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.118327 (E_RNA) where: Base-Base interactions energy: -970.065 where: short stacking energy: -452.752 Base-Backbone interact. energy: -3.723 local terms energy: -591.330732 where: bonds (distance) C4'-P energy: -140.586 bonds (distance) P-C4' energy: -157.220 flat angles C4'-P-C4' energy: -133.601 flat angles P-C4'-P energy: -94.064 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1314.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.428779 (E_RNA) where: Base-Base interactions energy: -807.341 where: short stacking energy: -376.518 Base-Backbone interact. energy: -1.535 local terms energy: -506.552755 where: bonds (distance) C4'-P energy: -118.928 bonds (distance) P-C4' energy: -145.118 flat angles C4'-P-C4' energy: -119.060 flat angles P-C4'-P energy: -71.408 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.861 (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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -3041.039202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.039202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.233797 (E_RNA) where: Base-Base interactions energy: -2131.437 where: short stacking energy: -899.603 Base-Backbone interact. energy: -0.247 local terms energy: -909.549151 where: bonds (distance) C4'-P energy: -153.812 bonds (distance) P-C4' energy: -169.049 flat angles C4'-P-C4' energy: -199.608 flat angles P-C4'-P energy: -142.101 tors. eta vs tors. theta energy: -244.979 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2889.155874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.155874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.904405 (E_RNA) where: Base-Base interactions energy: -2017.686 where: short stacking energy: -855.948 Base-Backbone interact. energy: -3.966 local terms energy: -868.252641 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -177.542 flat angles C4'-P-C4' energy: -197.754 flat angles P-C4'-P energy: -110.793 tors. eta vs tors. theta energy: -248.460 Dist. restrs. and SS energy: 0.749 (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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2815.112596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.112596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.590521 (E_RNA) where: Base-Base interactions energy: -1952.973 where: short stacking energy: -847.821 Base-Backbone interact. energy: -0.399 local terms energy: -862.218611 where: bonds (distance) C4'-P energy: -155.642 bonds (distance) P-C4' energy: -145.788 flat angles C4'-P-C4' energy: -187.837 flat angles P-C4'-P energy: -122.749 tors. eta vs tors. theta energy: -250.203 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2662.400923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.400923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.042234 (E_RNA) where: Base-Base interactions energy: -1814.557 where: short stacking energy: -799.729 Base-Backbone interact. energy: -2.852 local terms energy: -845.633308 where: bonds (distance) C4'-P energy: -156.784 bonds (distance) P-C4' energy: -160.864 flat angles C4'-P-C4' energy: -191.079 flat angles P-C4'-P energy: -119.380 tors. eta vs tors. theta energy: -217.527 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2468.389819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.389819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.641778 (E_RNA) where: Base-Base interactions energy: -1711.123 where: short stacking energy: -711.780 Base-Backbone interact. energy: -4.331 local terms energy: -753.187898 where: bonds (distance) C4'-P energy: -145.012 bonds (distance) P-C4' energy: -125.443 flat angles C4'-P-C4' energy: -161.587 flat angles P-C4'-P energy: -126.217 tors. eta vs tors. theta energy: -194.929 Dist. restrs. and SS energy: 0.252 (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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2316.395945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.395945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.444811 (E_RNA) where: Base-Base interactions energy: -1618.657 where: short stacking energy: -716.696 Base-Backbone interact. energy: 3.570 local terms energy: -702.358473 where: bonds (distance) C4'-P energy: -148.213 bonds (distance) P-C4' energy: -128.042 flat angles C4'-P-C4' energy: -150.063 flat angles P-C4'-P energy: -94.583 tors. eta vs tors. theta energy: -181.457 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2249.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.135546 (E_RNA) where: Base-Base interactions energy: -1556.061 where: short stacking energy: -693.710 Base-Backbone interact. energy: 4.066 local terms energy: -699.139903 where: bonds (distance) C4'-P energy: -143.630 bonds (distance) P-C4' energy: -140.785 flat angles C4'-P-C4' energy: -148.837 flat angles P-C4'-P energy: -95.308 tors. eta vs tors. theta energy: -170.579 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1693.909199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.909199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.302712 (E_RNA) where: Base-Base interactions energy: -1109.469 where: short stacking energy: -494.508 Base-Backbone interact. energy: 3.824 local terms energy: -589.657091 where: bonds (distance) C4'-P energy: -127.470 bonds (distance) P-C4' energy: -161.359 flat angles C4'-P-C4' energy: -127.606 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -95.086 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1579.713575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.713575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.488061 (E_RNA) where: Base-Base interactions energy: -997.348 where: short stacking energy: -467.603 Base-Backbone interact. energy: 1.786 local terms energy: -584.926508 where: bonds (distance) C4'-P energy: -120.775 bonds (distance) P-C4' energy: -139.984 flat angles C4'-P-C4' energy: -152.653 flat angles P-C4'-P energy: -72.393 tors. eta vs tors. theta energy: -99.122 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1267.851601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.851601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.559219 (E_RNA) where: Base-Base interactions energy: -763.219 where: short stacking energy: -363.882 Base-Backbone interact. energy: -1.106 local terms energy: -504.235038 where: bonds (distance) C4'-P energy: -137.689 bonds (distance) P-C4' energy: -145.072 flat angles C4'-P-C4' energy: -117.907 flat angles P-C4'-P energy: -65.436 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -3034.004180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.607304 (E_RNA) where: Base-Base interactions energy: -2136.878 where: short stacking energy: -912.242 Base-Backbone interact. energy: -3.038 local terms energy: -894.691318 where: bonds (distance) C4'-P energy: -159.550 bonds (distance) P-C4' energy: -164.353 flat angles C4'-P-C4' energy: -189.396 flat angles P-C4'-P energy: -133.192 tors. eta vs tors. theta energy: -248.200 Dist. restrs. and SS energy: 0.603 (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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2913.573319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.573319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.988245 (E_RNA) where: Base-Base interactions energy: -2025.496 where: short stacking energy: -869.145 Base-Backbone interact. energy: 0.725 local terms energy: -889.217124 where: bonds (distance) C4'-P energy: -150.581 bonds (distance) P-C4' energy: -170.845 flat angles C4'-P-C4' energy: -192.054 flat angles P-C4'-P energy: -129.849 tors. eta vs tors. theta energy: -245.889 Dist. restrs. and SS energy: 0.415 (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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2821.064941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.064941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.388649 (E_RNA) where: Base-Base interactions energy: -1975.031 where: short stacking energy: -816.375 Base-Backbone interact. energy: -3.557 local terms energy: -842.800526 where: bonds (distance) C4'-P energy: -147.954 bonds (distance) P-C4' energy: -152.456 flat angles C4'-P-C4' energy: -183.287 flat angles P-C4'-P energy: -116.571 tors. eta vs tors. theta energy: -242.532 Dist. restrs. and SS energy: 0.324 (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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2612.386265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.386265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.711970 (E_RNA) where: Base-Base interactions energy: -1802.489 where: short stacking energy: -775.924 Base-Backbone interact. energy: 3.716 local terms energy: -813.939052 where: bonds (distance) C4'-P energy: -144.716 bonds (distance) P-C4' energy: -150.360 flat angles C4'-P-C4' energy: -187.897 flat angles P-C4'-P energy: -115.102 tors. eta vs tors. theta energy: -215.864 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2558.024983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.024983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.498579 (E_RNA) where: Base-Base interactions energy: -1748.597 where: short stacking energy: -782.963 Base-Backbone interact. energy: -2.965 local terms energy: -806.937078 where: bonds (distance) C4'-P energy: -147.974 bonds (distance) P-C4' energy: -157.196 flat angles C4'-P-C4' energy: -175.595 flat angles P-C4'-P energy: -117.507 tors. eta vs tors. theta energy: -208.666 Dist. restrs. and SS energy: 0.474 (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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2329.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.064919 (E_RNA) where: Base-Base interactions energy: -1598.026 where: short stacking energy: -690.307 Base-Backbone interact. energy: 0.079 local terms energy: -732.117138 where: bonds (distance) C4'-P energy: -149.842 bonds (distance) P-C4' energy: -148.462 flat angles C4'-P-C4' energy: -164.003 flat angles P-C4'-P energy: -87.883 tors. eta vs tors. theta energy: -181.928 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2275.467296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.467296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.227391 (E_RNA) where: Base-Base interactions energy: -1556.762 where: short stacking energy: -684.166 Base-Backbone interact. energy: -3.902 local terms energy: -715.562939 where: bonds (distance) C4'-P energy: -127.096 bonds (distance) P-C4' energy: -123.688 flat angles C4'-P-C4' energy: -175.861 flat angles P-C4'-P energy: -102.330 tors. eta vs tors. theta energy: -186.589 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1695.058872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.058872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.510491 (E_RNA) where: Base-Base interactions energy: -1090.389 where: short stacking energy: -548.005 Base-Backbone interact. energy: -0.720 local terms energy: -604.401371 where: bonds (distance) C4'-P energy: -121.042 bonds (distance) P-C4' energy: -138.322 flat angles C4'-P-C4' energy: -158.998 flat angles P-C4'-P energy: -79.091 tors. eta vs tors. theta energy: -106.949 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1570.749204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.749204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.455677 (E_RNA) where: Base-Base interactions energy: -992.587 where: short stacking energy: -450.335 Base-Backbone interact. energy: 3.788 local terms energy: -582.656583 where: bonds (distance) C4'-P energy: -151.837 bonds (distance) P-C4' energy: -133.409 flat angles C4'-P-C4' energy: -126.410 flat angles P-C4'-P energy: -93.373 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1239.509436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.509436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.516550 (E_RNA) where: Base-Base interactions energy: -735.184 where: short stacking energy: -386.696 Base-Backbone interact. energy: -2.035 local terms energy: -503.297738 where: bonds (distance) C4'-P energy: -117.226 bonds (distance) P-C4' energy: -125.287 flat angles C4'-P-C4' energy: -147.181 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -3039.324233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.324233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.913925 (E_RNA) where: Base-Base interactions energy: -2136.140 where: short stacking energy: -926.785 Base-Backbone interact. energy: -1.393 local terms energy: -902.380731 where: bonds (distance) C4'-P energy: -166.325 bonds (distance) P-C4' energy: -170.009 flat angles C4'-P-C4' energy: -190.624 flat angles P-C4'-P energy: -122.445 tors. eta vs tors. theta energy: -252.977 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2917.289428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.289428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.892574 (E_RNA) where: Base-Base interactions energy: -2056.830 where: short stacking energy: -910.106 Base-Backbone interact. energy: -2.073 local terms energy: -858.990024 where: bonds (distance) C4'-P energy: -165.200 bonds (distance) P-C4' energy: -152.078 flat angles C4'-P-C4' energy: -182.935 flat angles P-C4'-P energy: -110.688 tors. eta vs tors. theta energy: -248.089 Dist. restrs. and SS energy: 0.603 (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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2879.862291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.862291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.140345 (E_RNA) where: Base-Base interactions energy: -1994.111 where: short stacking energy: -861.808 Base-Backbone interact. energy: -3.892 local terms energy: -882.137452 where: bonds (distance) C4'-P energy: -153.501 bonds (distance) P-C4' energy: -161.610 flat angles C4'-P-C4' energy: -176.688 flat angles P-C4'-P energy: -143.515 tors. eta vs tors. theta energy: -246.823 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2579.007662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.007662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.793890 (E_RNA) where: Base-Base interactions energy: -1766.957 where: short stacking energy: -763.860 Base-Backbone interact. energy: -2.619 local terms energy: -810.218403 where: bonds (distance) C4'-P energy: -151.775 bonds (distance) P-C4' energy: -155.242 flat angles C4'-P-C4' energy: -172.724 flat angles P-C4'-P energy: -124.962 tors. eta vs tors. theta energy: -205.515 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2486.614649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.614649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.950425 (E_RNA) where: Base-Base interactions energy: -1711.226 where: short stacking energy: -749.876 Base-Backbone interact. energy: -2.364 local terms energy: -773.359660 where: bonds (distance) C4'-P energy: -139.714 bonds (distance) P-C4' energy: -153.847 flat angles C4'-P-C4' energy: -173.506 flat angles P-C4'-P energy: -103.359 tors. eta vs tors. theta energy: -202.934 Dist. restrs. and SS energy: 0.336 (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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2206.735800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.735800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.615352 (E_RNA) where: Base-Base interactions energy: -1482.079 where: short stacking energy: -658.130 Base-Backbone interact. energy: -2.418 local terms energy: -723.118427 where: bonds (distance) C4'-P energy: -147.167 bonds (distance) P-C4' energy: -167.561 flat angles C4'-P-C4' energy: -143.426 flat angles P-C4'-P energy: -103.246 tors. eta vs tors. theta energy: -161.719 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2267.695125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.695125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.027715 (E_RNA) where: Base-Base interactions energy: -1557.962 where: short stacking energy: -658.096 Base-Backbone interact. energy: -5.059 local terms energy: -705.007015 where: bonds (distance) C4'-P energy: -126.462 bonds (distance) P-C4' energy: -153.974 flat angles C4'-P-C4' energy: -151.358 flat angles P-C4'-P energy: -102.078 tors. eta vs tors. theta energy: -171.135 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1821.116895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.116895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.067017 (E_RNA) where: Base-Base interactions energy: -1172.500 where: short stacking energy: -546.462 Base-Backbone interact. energy: -1.019 local terms energy: -648.547998 where: bonds (distance) C4'-P energy: -143.952 bonds (distance) P-C4' energy: -151.466 flat angles C4'-P-C4' energy: -144.123 flat angles P-C4'-P energy: -83.618 tors. eta vs tors. theta energy: -125.389 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1601.323464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.323464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.571524 (E_RNA) where: Base-Base interactions energy: -1020.000 where: short stacking energy: -478.374 Base-Backbone interact. energy: -4.555 local terms energy: -578.016278 where: bonds (distance) C4'-P energy: -108.722 bonds (distance) P-C4' energy: -146.910 flat angles C4'-P-C4' energy: -147.516 flat angles P-C4'-P energy: -101.638 tors. eta vs tors. theta energy: -73.230 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1201.901389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.901389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.785735 (E_RNA) where: Base-Base interactions energy: -714.271 where: short stacking energy: -339.300 Base-Backbone interact. energy: 10.055 local terms energy: -498.570582 where: bonds (distance) C4'-P energy: -141.430 bonds (distance) P-C4' energy: -129.470 flat angles C4'-P-C4' energy: -114.840 flat angles P-C4'-P energy: -80.345 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.884 (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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -3006.821236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.821236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.097638 (E_RNA) where: Base-Base interactions energy: -2131.350 where: short stacking energy: -931.946 Base-Backbone interact. energy: -3.631 local terms energy: -872.115870 where: bonds (distance) C4'-P energy: -158.990 bonds (distance) P-C4' energy: -158.482 flat angles C4'-P-C4' energy: -184.608 flat angles P-C4'-P energy: -134.403 tors. eta vs tors. theta energy: -235.633 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2920.646800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.646800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.776579 (E_RNA) where: Base-Base interactions energy: -2055.451 where: short stacking energy: -879.428 Base-Backbone interact. energy: -2.803 local terms energy: -862.523183 where: bonds (distance) C4'-P energy: -152.939 bonds (distance) P-C4' energy: -151.256 flat angles C4'-P-C4' energy: -177.947 flat angles P-C4'-P energy: -130.146 tors. eta vs tors. theta energy: -250.236 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2841.983068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.983068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.879919 (E_RNA) where: Base-Base interactions energy: -1987.606 where: short stacking energy: -839.053 Base-Backbone interact. energy: -3.214 local terms energy: -852.059233 where: bonds (distance) C4'-P energy: -166.658 bonds (distance) P-C4' energy: -151.365 flat angles C4'-P-C4' energy: -182.091 flat angles P-C4'-P energy: -110.369 tors. eta vs tors. theta energy: -241.576 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2595.277905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.277905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.752790 (E_RNA) where: Base-Base interactions energy: -1816.231 where: short stacking energy: -795.034 Base-Backbone interact. energy: -1.235 local terms energy: -778.286023 where: bonds (distance) C4'-P energy: -146.926 bonds (distance) P-C4' energy: -146.021 flat angles C4'-P-C4' energy: -163.356 flat angles P-C4'-P energy: -113.672 tors. eta vs tors. theta energy: -208.310 Dist. restrs. and SS energy: 0.475 (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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2461.112594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.112594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.404571 (E_RNA) where: Base-Base interactions energy: -1715.337 where: short stacking energy: -717.909 Base-Backbone interact. energy: -0.522 local terms energy: -745.545573 where: bonds (distance) C4'-P energy: -156.367 bonds (distance) P-C4' energy: -138.287 flat angles C4'-P-C4' energy: -158.592 flat angles P-C4'-P energy: -95.987 tors. eta vs tors. theta energy: -196.313 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2351.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.633944 (E_RNA) where: Base-Base interactions energy: -1639.974 where: short stacking energy: -686.976 Base-Backbone interact. energy: -2.128 local terms energy: -710.531804 where: bonds (distance) C4'-P energy: -122.777 bonds (distance) P-C4' energy: -148.331 flat angles C4'-P-C4' energy: -161.598 flat angles P-C4'-P energy: -106.516 tors. eta vs tors. theta energy: -171.310 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2088.596267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.596267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.010567 (E_RNA) where: Base-Base interactions energy: -1432.195 where: short stacking energy: -619.615 Base-Backbone interact. energy: -3.054 local terms energy: -653.761533 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -154.174 flat angles C4'-P-C4' energy: -142.926 flat angles P-C4'-P energy: -79.840 tors. eta vs tors. theta energy: -153.420 Dist. restrs. and SS energy: 0.414 (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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1783.242559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.242559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.236359 (E_RNA) where: Base-Base interactions energy: -1149.563 where: short stacking energy: -521.877 Base-Backbone interact. energy: -1.496 local terms energy: -633.177588 where: bonds (distance) C4'-P energy: -141.240 bonds (distance) P-C4' energy: -160.052 flat angles C4'-P-C4' energy: -133.664 flat angles P-C4'-P energy: -101.671 tors. eta vs tors. theta energy: -96.550 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1524.673529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.673529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.556538 (E_RNA) where: Base-Base interactions energy: -955.301 where: short stacking energy: -440.574 Base-Backbone interact. energy: 0.395 local terms energy: -570.650224 where: bonds (distance) C4'-P energy: -119.661 bonds (distance) P-C4' energy: -141.355 flat angles C4'-P-C4' energy: -144.089 flat angles P-C4'-P energy: -96.475 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1182.097933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.097933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.117304 (E_RNA) where: Base-Base interactions energy: -719.243 where: short stacking energy: -350.879 Base-Backbone interact. energy: 0.304 local terms energy: -464.178272 where: bonds (distance) C4'-P energy: -120.849 bonds (distance) P-C4' energy: -139.407 flat angles C4'-P-C4' energy: -104.132 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -3024.378648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.378648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.918555 (E_RNA) where: Base-Base interactions energy: -2141.640 where: short stacking energy: -903.080 Base-Backbone interact. energy: -5.872 local terms energy: -877.406640 where: bonds (distance) C4'-P energy: -156.778 bonds (distance) P-C4' energy: -156.810 flat angles C4'-P-C4' energy: -190.341 flat angles P-C4'-P energy: -129.356 tors. eta vs tors. theta energy: -244.122 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2900.371835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.371835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.539751 (E_RNA) where: Base-Base interactions energy: -2037.631 where: short stacking energy: -864.636 Base-Backbone interact. energy: -0.662 local terms energy: -862.246345 where: bonds (distance) C4'-P energy: -167.966 bonds (distance) P-C4' energy: -160.666 flat angles C4'-P-C4' energy: -174.296 flat angles P-C4'-P energy: -118.698 tors. eta vs tors. theta energy: -240.621 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2870.130037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.994296 (E_RNA) where: Base-Base interactions energy: -2018.192 where: short stacking energy: -856.475 Base-Backbone interact. energy: -4.641 local terms energy: -848.161575 where: bonds (distance) C4'-P energy: -139.659 bonds (distance) P-C4' energy: -148.735 flat angles C4'-P-C4' energy: -185.756 flat angles P-C4'-P energy: -134.710 tors. eta vs tors. theta energy: -239.301 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2593.202369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.202369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.615548 (E_RNA) where: Base-Base interactions energy: -1807.288 where: short stacking energy: -770.729 Base-Backbone interact. energy: -1.039 local terms energy: -785.288720 where: bonds (distance) C4'-P energy: -134.894 bonds (distance) P-C4' energy: -159.769 flat angles C4'-P-C4' energy: -172.356 flat angles P-C4'-P energy: -113.341 tors. eta vs tors. theta energy: -204.929 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2507.698390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.698390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.007962 (E_RNA) where: Base-Base interactions energy: -1723.592 where: short stacking energy: -731.731 Base-Backbone interact. energy: 1.554 local terms energy: -786.970305 where: bonds (distance) C4'-P energy: -141.988 bonds (distance) P-C4' energy: -144.647 flat angles C4'-P-C4' energy: -172.572 flat angles P-C4'-P energy: -122.619 tors. eta vs tors. theta energy: -205.144 Dist. restrs. and SS energy: 1.310 (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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2329.446646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.446646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.247916 (E_RNA) where: Base-Base interactions energy: -1576.187 where: short stacking energy: -702.094 Base-Backbone interact. energy: -0.786 local terms energy: -753.275691 where: bonds (distance) C4'-P energy: -142.519 bonds (distance) P-C4' energy: -161.168 flat angles C4'-P-C4' energy: -159.783 flat angles P-C4'-P energy: -100.752 tors. eta vs tors. theta energy: -189.053 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2060.400291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.400291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.948159 (E_RNA) where: Base-Base interactions energy: -1369.794 where: short stacking energy: -603.795 Base-Backbone interact. energy: -2.763 local terms energy: -688.391603 where: bonds (distance) C4'-P energy: -139.553 bonds (distance) P-C4' energy: -144.134 flat angles C4'-P-C4' energy: -157.015 flat angles P-C4'-P energy: -93.655 tors. eta vs tors. theta energy: -154.035 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1801.028890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.028890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.555229 (E_RNA) where: Base-Base interactions energy: -1161.841 where: short stacking energy: -535.361 Base-Backbone interact. energy: -4.192 local terms energy: -636.522844 where: bonds (distance) C4'-P energy: -119.707 bonds (distance) P-C4' energy: -141.634 flat angles C4'-P-C4' energy: -165.616 flat angles P-C4'-P energy: -96.796 tors. eta vs tors. theta energy: -112.770 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1576.383986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.383986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.228386 (E_RNA) where: Base-Base interactions energy: -973.821 where: short stacking energy: -437.740 Base-Backbone interact. energy: 3.119 local terms energy: -609.526482 where: bonds (distance) C4'-P energy: -143.435 bonds (distance) P-C4' energy: -142.796 flat angles C4'-P-C4' energy: -146.171 flat angles P-C4'-P energy: -97.570 tors. eta vs tors. theta energy: -79.554 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1195.623674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.623674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.599880 (E_RNA) where: Base-Base interactions energy: -707.155 where: short stacking energy: -356.007 Base-Backbone interact. energy: 1.585 local terms energy: -491.030091 where: bonds (distance) C4'-P energy: -134.168 bonds (distance) P-C4' energy: -142.179 flat angles C4'-P-C4' energy: -105.040 flat angles P-C4'-P energy: -85.631 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.976 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -3025.599701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.599701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.951960 (E_RNA) where: Base-Base interactions energy: -2139.120 where: short stacking energy: -906.387 Base-Backbone interact. energy: -2.977 local terms energy: -883.854683 where: bonds (distance) C4'-P energy: -167.370 bonds (distance) P-C4' energy: -163.812 flat angles C4'-P-C4' energy: -182.340 flat angles P-C4'-P energy: -117.575 tors. eta vs tors. theta energy: -252.758 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2904.141239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.141239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.641698 (E_RNA) where: Base-Base interactions energy: -2035.260 where: short stacking energy: -888.412 Base-Backbone interact. energy: -3.402 local terms energy: -865.979922 where: bonds (distance) C4'-P energy: -150.654 bonds (distance) P-C4' energy: -170.511 flat angles C4'-P-C4' energy: -188.963 flat angles P-C4'-P energy: -115.745 tors. eta vs tors. theta energy: -240.106 Dist. restrs. and SS energy: 0.500 (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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2849.984719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.984719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.549767 (E_RNA) where: Base-Base interactions energy: -1982.479 where: short stacking energy: -851.102 Base-Backbone interact. energy: -1.045 local terms energy: -867.026586 where: bonds (distance) C4'-P energy: -164.479 bonds (distance) P-C4' energy: -167.027 flat angles C4'-P-C4' energy: -171.619 flat angles P-C4'-P energy: -119.850 tors. eta vs tors. theta energy: -244.052 Dist. restrs. and SS energy: 0.565 (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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2602.378693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.378693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.920464 (E_RNA) where: Base-Base interactions energy: -1801.736 where: short stacking energy: -789.147 Base-Backbone interact. energy: 0.464 local terms energy: -802.648536 where: bonds (distance) C4'-P energy: -153.945 bonds (distance) P-C4' energy: -147.212 flat angles C4'-P-C4' energy: -174.580 flat angles P-C4'-P energy: -112.948 tors. eta vs tors. theta energy: -213.964 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2505.893150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.893150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.452850 (E_RNA) where: Base-Base interactions energy: -1723.779 where: short stacking energy: -737.803 Base-Backbone interact. energy: -1.334 local terms energy: -781.340602 where: bonds (distance) C4'-P energy: -156.157 bonds (distance) P-C4' energy: -152.311 flat angles C4'-P-C4' energy: -163.071 flat angles P-C4'-P energy: -108.580 tors. eta vs tors. theta energy: -201.220 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2431.122729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.122729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.859795 (E_RNA) where: Base-Base interactions energy: -1693.239 where: short stacking energy: -708.939 Base-Backbone interact. energy: -1.320 local terms energy: -737.300045 where: bonds (distance) C4'-P energy: -130.084 bonds (distance) P-C4' energy: -161.759 flat angles C4'-P-C4' energy: -158.143 flat angles P-C4'-P energy: -101.160 tors. eta vs tors. theta energy: -186.154 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2148.516504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.516504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.534009 (E_RNA) where: Base-Base interactions energy: -1448.357 where: short stacking energy: -636.972 Base-Backbone interact. energy: -2.590 local terms energy: -698.586997 where: bonds (distance) C4'-P energy: -140.191 bonds (distance) P-C4' energy: -147.879 flat angles C4'-P-C4' energy: -170.399 flat angles P-C4'-P energy: -85.554 tors. eta vs tors. theta energy: -154.565 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1833.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.010275 (E_RNA) where: Base-Base interactions energy: -1202.176 where: short stacking energy: -562.755 Base-Backbone interact. energy: -2.394 local terms energy: -629.439926 where: bonds (distance) C4'-P energy: -121.871 bonds (distance) P-C4' energy: -121.055 flat angles C4'-P-C4' energy: -156.762 flat angles P-C4'-P energy: -105.031 tors. eta vs tors. theta energy: -124.721 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1580.410588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.410588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.110953 (E_RNA) where: Base-Base interactions energy: -972.749 where: short stacking energy: -440.131 Base-Backbone interact. energy: 0.861 local terms energy: -609.223153 where: bonds (distance) C4'-P energy: -126.832 bonds (distance) P-C4' energy: -161.037 flat angles C4'-P-C4' energy: -148.553 flat angles P-C4'-P energy: -95.829 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1172.117910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.117910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.761960 (E_RNA) where: Base-Base interactions energy: -685.986 where: short stacking energy: -339.854 Base-Backbone interact. energy: 6.848 local terms energy: -493.624218 where: bonds (distance) C4'-P energy: -130.587 bonds (distance) P-C4' energy: -141.325 flat angles C4'-P-C4' energy: -128.118 flat angles P-C4'-P energy: -66.495 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -3026.192471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.192471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.579717 (E_RNA) where: Base-Base interactions energy: -2140.893 where: short stacking energy: -898.382 Base-Backbone interact. energy: -1.945 local terms energy: -883.741608 where: bonds (distance) C4'-P energy: -153.653 bonds (distance) P-C4' energy: -173.705 flat angles C4'-P-C4' energy: -184.149 flat angles P-C4'-P energy: -116.895 tors. eta vs tors. theta energy: -255.339 Dist. restrs. and SS energy: 0.387 (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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2922.402350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.402350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.576651 (E_RNA) where: Base-Base interactions energy: -2061.976 where: short stacking energy: -877.476 Base-Backbone interact. energy: 2.132 local terms energy: -862.732051 where: bonds (distance) C4'-P energy: -169.537 bonds (distance) P-C4' energy: -147.711 flat angles C4'-P-C4' energy: -188.333 flat angles P-C4'-P energy: -118.999 tors. eta vs tors. theta energy: -238.151 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2830.251111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.251111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.595065 (E_RNA) where: Base-Base interactions energy: -1931.933 where: short stacking energy: -850.136 Base-Backbone interact. energy: -5.548 local terms energy: -893.113863 where: bonds (distance) C4'-P energy: -160.777 bonds (distance) P-C4' energy: -178.411 flat angles C4'-P-C4' energy: -183.724 flat angles P-C4'-P energy: -123.300 tors. eta vs tors. theta energy: -246.902 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2608.107091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.107091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.865672 (E_RNA) where: Base-Base interactions energy: -1818.300 where: short stacking energy: -794.801 Base-Backbone interact. energy: -3.054 local terms energy: -787.511906 where: bonds (distance) C4'-P energy: -138.854 bonds (distance) P-C4' energy: -156.393 flat angles C4'-P-C4' energy: -181.074 flat angles P-C4'-P energy: -96.580 tors. eta vs tors. theta energy: -214.611 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2489.277844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.277844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.670283 (E_RNA) where: Base-Base interactions energy: -1729.312 where: short stacking energy: -737.502 Base-Backbone interact. energy: -1.640 local terms energy: -758.717591 where: bonds (distance) C4'-P energy: -143.689 bonds (distance) P-C4' energy: -143.290 flat angles C4'-P-C4' energy: -163.254 flat angles P-C4'-P energy: -105.259 tors. eta vs tors. theta energy: -203.226 Dist. restrs. and SS energy: 0.392 (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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2424.122496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.122496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.061308 (E_RNA) where: Base-Base interactions energy: -1662.068 where: short stacking energy: -684.018 Base-Backbone interact. energy: -2.290 local terms energy: -760.703793 where: bonds (distance) C4'-P energy: -125.233 bonds (distance) P-C4' energy: -155.263 flat angles C4'-P-C4' energy: -172.558 flat angles P-C4'-P energy: -111.822 tors. eta vs tors. theta energy: -195.827 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2150.300839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.300839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.112472 (E_RNA) where: Base-Base interactions energy: -1493.898 where: short stacking energy: -623.676 Base-Backbone interact. energy: 0.303 local terms energy: -657.517842 where: bonds (distance) C4'-P energy: -149.683 bonds (distance) P-C4' energy: -122.298 flat angles C4'-P-C4' energy: -155.215 flat angles P-C4'-P energy: -82.686 tors. eta vs tors. theta energy: -147.636 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1794.359706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.359706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.384717 (E_RNA) where: Base-Base interactions energy: -1186.104 where: short stacking energy: -541.794 Base-Backbone interact. energy: 1.192 local terms energy: -610.473220 where: bonds (distance) C4'-P energy: -117.913 bonds (distance) P-C4' energy: -137.944 flat angles C4'-P-C4' energy: -147.911 flat angles P-C4'-P energy: -105.069 tors. eta vs tors. theta energy: -101.636 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1666.599283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.599283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.698311 (E_RNA) where: Base-Base interactions energy: -1061.728 where: short stacking energy: -498.221 Base-Backbone interact. energy: 6.283 local terms energy: -612.252755 where: bonds (distance) C4'-P energy: -126.570 bonds (distance) P-C4' energy: -153.134 flat angles C4'-P-C4' energy: -134.948 flat angles P-C4'-P energy: -88.278 tors. eta vs tors. theta energy: -109.323 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1182.588155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.588155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.999944 (E_RNA) where: Base-Base interactions energy: -735.613 where: short stacking energy: -361.471 Base-Backbone interact. energy: 5.679 local terms energy: -453.066146 where: bonds (distance) C4'-P energy: -118.002 bonds (distance) P-C4' energy: -123.964 flat angles C4'-P-C4' energy: -114.602 flat angles P-C4'-P energy: -65.332 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.412 (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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -3010.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.184751 (E_RNA) where: Base-Base interactions energy: -2124.200 where: short stacking energy: -910.786 Base-Backbone interact. energy: -2.662 local terms energy: -884.322837 where: bonds (distance) C4'-P energy: -147.438 bonds (distance) P-C4' energy: -176.640 flat angles C4'-P-C4' energy: -188.009 flat angles P-C4'-P energy: -119.485 tors. eta vs tors. theta energy: -252.752 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2900.696944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.696944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.041404 (E_RNA) where: Base-Base interactions energy: -2020.013 where: short stacking energy: -858.280 Base-Backbone interact. energy: -3.478 local terms energy: -877.551041 where: bonds (distance) C4'-P energy: -159.384 bonds (distance) P-C4' energy: -177.427 flat angles C4'-P-C4' energy: -178.612 flat angles P-C4'-P energy: -118.510 tors. eta vs tors. theta energy: -243.619 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2807.841575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.841575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.448975 (E_RNA) where: Base-Base interactions energy: -1933.527 where: short stacking energy: -819.526 Base-Backbone interact. energy: -3.569 local terms energy: -871.353079 where: bonds (distance) C4'-P energy: -158.054 bonds (distance) P-C4' energy: -166.988 flat angles C4'-P-C4' energy: -183.031 flat angles P-C4'-P energy: -127.582 tors. eta vs tors. theta energy: -235.698 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2593.404021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.404021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.030675 (E_RNA) where: Base-Base interactions energy: -1812.609 where: short stacking energy: -769.843 Base-Backbone interact. energy: -3.943 local terms energy: -777.478871 where: bonds (distance) C4'-P energy: -128.677 bonds (distance) P-C4' energy: -147.832 flat angles C4'-P-C4' energy: -168.065 flat angles P-C4'-P energy: -118.623 tors. eta vs tors. theta energy: -214.282 Dist. restrs. and SS energy: 0.627 (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: 229 Temperature: 1.100000 Total energy: -2479.932924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.932924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.505236 (E_RNA) where: Base-Base interactions energy: -1733.101 where: short stacking energy: -766.680 Base-Backbone interact. energy: -0.203 local terms energy: -748.201617 where: bonds (distance) C4'-P energy: -116.458 bonds (distance) P-C4' energy: -154.586 flat angles C4'-P-C4' energy: -162.596 flat angles P-C4'-P energy: -116.122 tors. eta vs tors. theta energy: -198.438 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2384.567562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.567562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.391226 (E_RNA) where: Base-Base interactions energy: -1653.603 where: short stacking energy: -712.416 Base-Backbone interact. energy: -1.043 local terms energy: -730.745839 where: bonds (distance) C4'-P energy: -131.001 bonds (distance) P-C4' energy: -141.499 flat angles C4'-P-C4' energy: -165.898 flat angles P-C4'-P energy: -112.656 tors. eta vs tors. theta energy: -179.691 Dist. restrs. and SS energy: 0.824 (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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2197.798630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.798630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.526581 (E_RNA) where: Base-Base interactions energy: -1468.675 where: short stacking energy: -637.622 Base-Backbone interact. energy: -6.033 local terms energy: -723.818818 where: bonds (distance) C4'-P energy: -132.199 bonds (distance) P-C4' energy: -159.232 flat angles C4'-P-C4' energy: -161.496 flat angles P-C4'-P energy: -114.906 tors. eta vs tors. theta energy: -155.985 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1761.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.736724 (E_RNA) where: Base-Base interactions energy: -1153.762 where: short stacking energy: -549.653 Base-Backbone interact. energy: 7.826 local terms energy: -616.800305 where: bonds (distance) C4'-P energy: -145.063 bonds (distance) P-C4' energy: -136.229 flat angles C4'-P-C4' energy: -134.278 flat angles P-C4'-P energy: -98.515 tors. eta vs tors. theta energy: -102.715 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1617.591951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.591951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.975638 (E_RNA) where: Base-Base interactions energy: -1035.710 where: short stacking energy: -478.026 Base-Backbone interact. energy: 10.143 local terms energy: -593.408006 where: bonds (distance) C4'-P energy: -140.604 bonds (distance) P-C4' energy: -143.291 flat angles C4'-P-C4' energy: -140.691 flat angles P-C4'-P energy: -79.390 tors. eta vs tors. theta energy: -89.432 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1206.482095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.482095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.939768 (E_RNA) where: Base-Base interactions energy: -741.661 where: short stacking energy: -343.410 Base-Backbone interact. energy: 5.062 local terms energy: -470.341433 where: bonds (distance) C4'-P energy: -120.624 bonds (distance) P-C4' energy: -143.009 flat angles C4'-P-C4' energy: -118.802 flat angles P-C4'-P energy: -81.115 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -3056.073575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.073575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.643960 (E_RNA) where: Base-Base interactions energy: -2182.904 where: short stacking energy: -909.061 Base-Backbone interact. energy: -1.759 local terms energy: -871.981290 where: bonds (distance) C4'-P energy: -146.468 bonds (distance) P-C4' energy: -175.120 flat angles C4'-P-C4' energy: -197.754 flat angles P-C4'-P energy: -112.385 tors. eta vs tors. theta energy: -240.254 Dist. restrs. and SS energy: 0.570 (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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2910.518967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.518967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.227877 (E_RNA) where: Base-Base interactions energy: -2021.262 where: short stacking energy: -871.934 Base-Backbone interact. energy: -1.498 local terms energy: -888.468140 where: bonds (distance) C4'-P energy: -165.627 bonds (distance) P-C4' energy: -163.477 flat angles C4'-P-C4' energy: -183.856 flat angles P-C4'-P energy: -122.947 tors. eta vs tors. theta energy: -252.562 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2800.649865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.649865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.099195 (E_RNA) where: Base-Base interactions energy: -1936.699 where: short stacking energy: -827.000 Base-Backbone interact. energy: -5.834 local terms energy: -858.566257 where: bonds (distance) C4'-P energy: -161.163 bonds (distance) P-C4' energy: -159.892 flat angles C4'-P-C4' energy: -183.947 flat angles P-C4'-P energy: -120.379 tors. eta vs tors. theta energy: -233.186 Dist. restrs. and SS energy: 0.449 (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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2647.040744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.040744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.271641 (E_RNA) where: Base-Base interactions energy: -1822.837 where: short stacking energy: -799.114 Base-Backbone interact. energy: -3.111 local terms energy: -821.323523 where: bonds (distance) C4'-P energy: -148.955 bonds (distance) P-C4' energy: -148.672 flat angles C4'-P-C4' energy: -192.622 flat angles P-C4'-P energy: -110.972 tors. eta vs tors. theta energy: -220.103 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2440.451006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.451006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.968785 (E_RNA) where: Base-Base interactions energy: -1695.266 where: short stacking energy: -735.645 Base-Backbone interact. energy: 3.318 local terms energy: -749.020097 where: bonds (distance) C4'-P energy: -127.191 bonds (distance) P-C4' energy: -151.596 flat angles C4'-P-C4' energy: -164.731 flat angles P-C4'-P energy: -109.875 tors. eta vs tors. theta energy: -195.627 Dist. restrs. and SS energy: 0.518 (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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2374.543518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.543518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.084586 (E_RNA) where: Base-Base interactions energy: -1677.783 where: short stacking energy: -720.166 Base-Backbone interact. energy: 4.329 local terms energy: -701.630787 where: bonds (distance) C4'-P energy: -121.901 bonds (distance) P-C4' energy: -128.049 flat angles C4'-P-C4' energy: -152.117 flat angles P-C4'-P energy: -102.556 tors. eta vs tors. theta energy: -197.007 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2183.800303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.800303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.269574 (E_RNA) where: Base-Base interactions energy: -1502.222 where: short stacking energy: -662.864 Base-Backbone interact. energy: -5.718 local terms energy: -676.329865 where: bonds (distance) C4'-P energy: -135.000 bonds (distance) P-C4' energy: -119.360 flat angles C4'-P-C4' energy: -155.962 flat angles P-C4'-P energy: -108.887 tors. eta vs tors. theta energy: -157.122 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1851.329129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.329129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.521759 (E_RNA) where: Base-Base interactions energy: -1217.293 where: short stacking energy: -555.948 Base-Backbone interact. energy: -3.487 local terms energy: -631.741767 where: bonds (distance) C4'-P energy: -124.594 bonds (distance) P-C4' energy: -148.479 flat angles C4'-P-C4' energy: -145.188 flat angles P-C4'-P energy: -80.022 tors. eta vs tors. theta energy: -133.459 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1650.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.889731 (E_RNA) where: Base-Base interactions energy: -1074.925 where: short stacking energy: -502.199 Base-Backbone interact. energy: 5.420 local terms energy: -582.385471 where: bonds (distance) C4'-P energy: -131.450 bonds (distance) P-C4' energy: -129.579 flat angles C4'-P-C4' energy: -150.175 flat angles P-C4'-P energy: -71.429 tors. eta vs tors. theta energy: -99.753 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1267.563405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.563405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.179574 (E_RNA) where: Base-Base interactions energy: -761.071 where: short stacking energy: -355.524 Base-Backbone interact. energy: 1.719 local terms energy: -508.827513 where: bonds (distance) C4'-P energy: -116.505 bonds (distance) P-C4' energy: -133.504 flat angles C4'-P-C4' energy: -106.676 flat angles P-C4'-P energy: -109.568 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -3032.559069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.559069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.961156 (E_RNA) where: Base-Base interactions energy: -2124.828 where: short stacking energy: -884.123 Base-Backbone interact. energy: -0.496 local terms energy: -907.636863 where: bonds (distance) C4'-P energy: -162.811 bonds (distance) P-C4' energy: -173.186 flat angles C4'-P-C4' energy: -191.151 flat angles P-C4'-P energy: -130.504 tors. eta vs tors. theta energy: -249.985 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2903.754511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.754511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.409880 (E_RNA) where: Base-Base interactions energy: -2044.927 where: short stacking energy: -888.783 Base-Backbone interact. energy: 0.120 local terms energy: -859.602911 where: bonds (distance) C4'-P energy: -160.003 bonds (distance) P-C4' energy: -152.837 flat angles C4'-P-C4' energy: -187.335 flat angles P-C4'-P energy: -123.862 tors. eta vs tors. theta energy: -235.566 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2848.457589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.457589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.846220 (E_RNA) where: Base-Base interactions energy: -1976.587 where: short stacking energy: -837.031 Base-Backbone interact. energy: -5.443 local terms energy: -866.816658 where: bonds (distance) C4'-P energy: -144.011 bonds (distance) P-C4' energy: -164.853 flat angles C4'-P-C4' energy: -187.714 flat angles P-C4'-P energy: -134.497 tors. eta vs tors. theta energy: -235.741 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2603.251103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.251103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.097554 (E_RNA) where: Base-Base interactions energy: -1797.829 where: short stacking energy: -774.959 Base-Backbone interact. energy: -4.079 local terms energy: -802.190177 where: bonds (distance) C4'-P energy: -137.578 bonds (distance) P-C4' energy: -147.120 flat angles C4'-P-C4' energy: -173.546 flat angles P-C4'-P energy: -125.485 tors. eta vs tors. theta energy: -218.461 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2480.824665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.824665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.334875 (E_RNA) where: Base-Base interactions energy: -1714.446 where: short stacking energy: -735.016 Base-Backbone interact. energy: -1.205 local terms energy: -765.684243 where: bonds (distance) C4'-P energy: -130.279 bonds (distance) P-C4' energy: -145.365 flat angles C4'-P-C4' energy: -160.073 flat angles P-C4'-P energy: -125.134 tors. eta vs tors. theta energy: -204.833 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2445.205821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.205821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.628290 (E_RNA) where: Base-Base interactions energy: -1686.885 where: short stacking energy: -727.243 Base-Backbone interact. energy: 1.673 local terms energy: -760.416888 where: bonds (distance) C4'-P energy: -160.091 bonds (distance) P-C4' energy: -138.188 flat angles C4'-P-C4' energy: -160.580 flat angles P-C4'-P energy: -114.836 tors. eta vs tors. theta energy: -186.722 Dist. restrs. and SS energy: 0.422 (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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2098.688873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.688873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.341907 (E_RNA) where: Base-Base interactions energy: -1428.360 where: short stacking energy: -613.296 Base-Backbone interact. energy: -1.854 local terms energy: -669.127921 where: bonds (distance) C4'-P energy: -131.518 bonds (distance) P-C4' energy: -135.452 flat angles C4'-P-C4' energy: -150.881 flat angles P-C4'-P energy: -102.471 tors. eta vs tors. theta energy: -148.806 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1874.734078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.734078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.803316 (E_RNA) where: Base-Base interactions energy: -1255.216 where: short stacking energy: -577.100 Base-Backbone interact. energy: -2.338 local terms energy: -618.248837 where: bonds (distance) C4'-P energy: -128.423 bonds (distance) P-C4' energy: -145.575 flat angles C4'-P-C4' energy: -146.126 flat angles P-C4'-P energy: -90.012 tors. eta vs tors. theta energy: -108.112 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1678.187477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.187477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.013298 (E_RNA) where: Base-Base interactions energy: -1085.593 where: short stacking energy: -499.433 Base-Backbone interact. energy: -1.102 local terms energy: -592.318288 where: bonds (distance) C4'-P energy: -129.996 bonds (distance) P-C4' energy: -141.417 flat angles C4'-P-C4' energy: -129.481 flat angles P-C4'-P energy: -85.198 tors. eta vs tors. theta energy: -106.226 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1346.133709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.133709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.148345 (E_RNA) where: Base-Base interactions energy: -820.590 where: short stacking energy: -380.519 Base-Backbone interact. energy: 1.531 local terms energy: -528.089366 where: bonds (distance) C4'-P energy: -127.835 bonds (distance) P-C4' energy: -138.940 flat angles C4'-P-C4' energy: -115.826 flat angles P-C4'-P energy: -93.476 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -3021.674166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.674166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.834727 (E_RNA) where: Base-Base interactions energy: -2132.458 where: short stacking energy: -884.549 Base-Backbone interact. energy: -0.272 local terms energy: -889.103880 where: bonds (distance) C4'-P energy: -166.136 bonds (distance) P-C4' energy: -167.723 flat angles C4'-P-C4' energy: -185.354 flat angles P-C4'-P energy: -129.729 tors. eta vs tors. theta energy: -240.163 Dist. restrs. and SS energy: 0.161 (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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2919.237819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.237819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.940598 (E_RNA) where: Base-Base interactions energy: -2058.531 where: short stacking energy: -856.267 Base-Backbone interact. energy: -5.845 local terms energy: -855.564566 where: bonds (distance) C4'-P energy: -154.143 bonds (distance) P-C4' energy: -158.314 flat angles C4'-P-C4' energy: -185.254 flat angles P-C4'-P energy: -106.445 tors. eta vs tors. theta energy: -251.409 Dist. restrs. and SS energy: 0.703 (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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2778.581340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.581340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.521550 (E_RNA) where: Base-Base interactions energy: -1942.289 where: short stacking energy: -796.794 Base-Backbone interact. energy: -5.462 local terms energy: -831.770197 where: bonds (distance) C4'-P energy: -163.758 bonds (distance) P-C4' energy: -148.110 flat angles C4'-P-C4' energy: -176.532 flat angles P-C4'-P energy: -117.008 tors. eta vs tors. theta energy: -226.363 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2625.148924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.148924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.591237 (E_RNA) where: Base-Base interactions energy: -1813.910 where: short stacking energy: -815.410 Base-Backbone interact. energy: -1.936 local terms energy: -809.745681 where: bonds (distance) C4'-P energy: -158.272 bonds (distance) P-C4' energy: -159.224 flat angles C4'-P-C4' energy: -161.808 flat angles P-C4'-P energy: -117.620 tors. eta vs tors. theta energy: -212.822 Dist. restrs. and SS energy: 0.442 (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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2479.346706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.346706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.908966 (E_RNA) where: Base-Base interactions energy: -1698.591 where: short stacking energy: -706.361 Base-Backbone interact. energy: -2.322 local terms energy: -778.995787 where: bonds (distance) C4'-P energy: -146.121 bonds (distance) P-C4' energy: -163.791 flat angles C4'-P-C4' energy: -158.377 flat angles P-C4'-P energy: -115.921 tors. eta vs tors. theta energy: -194.786 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2452.713571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.713571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.273916 (E_RNA) where: Base-Base interactions energy: -1692.356 where: short stacking energy: -735.908 Base-Backbone interact. energy: 3.527 local terms energy: -764.444852 where: bonds (distance) C4'-P energy: -143.082 bonds (distance) P-C4' energy: -165.957 flat angles C4'-P-C4' energy: -151.594 flat angles P-C4'-P energy: -114.067 tors. eta vs tors. theta energy: -189.745 Dist. restrs. and SS energy: 0.560 (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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2042.485431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.485431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.218536 (E_RNA) where: Base-Base interactions energy: -1386.800 where: short stacking energy: -583.853 Base-Backbone interact. energy: 0.501 local terms energy: -656.920095 where: bonds (distance) C4'-P energy: -142.886 bonds (distance) P-C4' energy: -135.480 flat angles C4'-P-C4' energy: -149.708 flat angles P-C4'-P energy: -86.184 tors. eta vs tors. theta energy: -142.662 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1854.675562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.675562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.717444 (E_RNA) where: Base-Base interactions energy: -1211.572 where: short stacking energy: -558.002 Base-Backbone interact. energy: 0.641 local terms energy: -644.786112 where: bonds (distance) C4'-P energy: -143.463 bonds (distance) P-C4' energy: -127.725 flat angles C4'-P-C4' energy: -147.776 flat angles P-C4'-P energy: -104.142 tors. eta vs tors. theta energy: -121.680 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1699.596270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.596270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.131169 (E_RNA) where: Base-Base interactions energy: -1165.326 where: short stacking energy: -503.891 Base-Backbone interact. energy: -4.584 local terms energy: -531.220806 where: bonds (distance) C4'-P energy: -129.309 bonds (distance) P-C4' energy: -130.047 flat angles C4'-P-C4' energy: -125.625 flat angles P-C4'-P energy: -61.556 tors. eta vs tors. theta energy: -84.683 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1321.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.115686 (E_RNA) where: Base-Base interactions energy: -807.543 where: short stacking energy: -390.824 Base-Backbone interact. energy: -0.249 local terms energy: -514.324008 where: bonds (distance) C4'-P energy: -124.063 bonds (distance) P-C4' energy: -122.648 flat angles C4'-P-C4' energy: -106.472 flat angles P-C4'-P energy: -88.433 tors. eta vs tors. theta energy: -72.707 Dist. restrs. and SS energy: 0.739 (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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -3050.667603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.667603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.869442 (E_RNA) where: Base-Base interactions energy: -2138.971 where: short stacking energy: -880.390 Base-Backbone interact. energy: -0.203 local terms energy: -911.695288 where: bonds (distance) C4'-P energy: -164.024 bonds (distance) P-C4' energy: -181.726 flat angles C4'-P-C4' energy: -198.663 flat angles P-C4'-P energy: -130.629 tors. eta vs tors. theta energy: -236.653 Dist. restrs. and SS energy: 0.202 (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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2944.748282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.748282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.307511 (E_RNA) where: Base-Base interactions energy: -2064.896 where: short stacking energy: -883.176 Base-Backbone interact. energy: -0.469 local terms energy: -879.942976 where: bonds (distance) C4'-P energy: -143.273 bonds (distance) P-C4' energy: -164.890 flat angles C4'-P-C4' energy: -181.623 flat angles P-C4'-P energy: -135.921 tors. eta vs tors. theta energy: -254.237 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2754.406995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.406995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.218782 (E_RNA) where: Base-Base interactions energy: -1915.936 where: short stacking energy: -842.229 Base-Backbone interact. energy: -3.489 local terms energy: -835.793869 where: bonds (distance) C4'-P energy: -151.211 bonds (distance) P-C4' energy: -167.258 flat angles C4'-P-C4' energy: -181.278 flat angles P-C4'-P energy: -124.689 tors. eta vs tors. theta energy: -211.358 Dist. restrs. and SS energy: 0.812 (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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2625.771365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.771365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.298861 (E_RNA) where: Base-Base interactions energy: -1812.158 where: short stacking energy: -781.769 Base-Backbone interact. energy: -1.159 local terms energy: -812.982459 where: bonds (distance) C4'-P energy: -166.416 bonds (distance) P-C4' energy: -159.642 flat angles C4'-P-C4' energy: -179.768 flat angles P-C4'-P energy: -105.202 tors. eta vs tors. theta energy: -201.954 Dist. restrs. and SS energy: 0.527 (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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2509.338873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.338873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.954565 (E_RNA) where: Base-Base interactions energy: -1760.207 where: short stacking energy: -752.185 Base-Backbone interact. energy: 4.110 local terms energy: -753.858095 where: bonds (distance) C4'-P energy: -144.161 bonds (distance) P-C4' energy: -151.710 flat angles C4'-P-C4' energy: -159.807 flat angles P-C4'-P energy: -102.334 tors. eta vs tors. theta energy: -195.845 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2442.772118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.772118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.302945 (E_RNA) where: Base-Base interactions energy: -1705.053 where: short stacking energy: -741.960 Base-Backbone interact. energy: -0.165 local terms energy: -738.085021 where: bonds (distance) C4'-P energy: -146.454 bonds (distance) P-C4' energy: -143.138 flat angles C4'-P-C4' energy: -158.383 flat angles P-C4'-P energy: -101.882 tors. eta vs tors. theta energy: -188.227 Dist. restrs. and SS energy: 0.531 (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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2185.910805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.910805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.109951 (E_RNA) where: Base-Base interactions energy: -1487.854 where: short stacking energy: -628.469 Base-Backbone interact. energy: -2.757 local terms energy: -696.498480 where: bonds (distance) C4'-P energy: -137.181 bonds (distance) P-C4' energy: -138.214 flat angles C4'-P-C4' energy: -149.756 flat angles P-C4'-P energy: -100.037 tors. eta vs tors. theta energy: -171.310 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1807.557642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.557642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.638599 (E_RNA) where: Base-Base interactions energy: -1188.281 where: short stacking energy: -521.883 Base-Backbone interact. energy: 0.643 local terms energy: -621.000603 where: bonds (distance) C4'-P energy: -150.451 bonds (distance) P-C4' energy: -142.674 flat angles C4'-P-C4' energy: -131.071 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -116.015 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1666.938137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.938137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.316656 (E_RNA) where: Base-Base interactions energy: -1076.433 where: short stacking energy: -482.335 Base-Backbone interact. energy: -1.089 local terms energy: -589.795172 where: bonds (distance) C4'-P energy: -147.255 bonds (distance) P-C4' energy: -146.931 flat angles C4'-P-C4' energy: -139.034 flat angles P-C4'-P energy: -72.770 tors. eta vs tors. theta energy: -83.806 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1332.875964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.875964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.905933 (E_RNA) where: Base-Base interactions energy: -802.476 where: short stacking energy: -386.725 Base-Backbone interact. energy: 4.914 local terms energy: -536.343986 where: bonds (distance) C4'-P energy: -116.799 bonds (distance) P-C4' energy: -133.669 flat angles C4'-P-C4' energy: -116.079 flat angles P-C4'-P energy: -96.111 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -3056.858378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.858378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.626829 (E_RNA) where: Base-Base interactions energy: -2132.422 where: short stacking energy: -910.018 Base-Backbone interact. energy: -2.212 local terms energy: -922.992725 where: bonds (distance) C4'-P energy: -171.599 bonds (distance) P-C4' energy: -179.902 flat angles C4'-P-C4' energy: -185.546 flat angles P-C4'-P energy: -141.389 tors. eta vs tors. theta energy: -244.557 Dist. restrs. and SS energy: 0.768 (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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2946.230232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.230232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.640817 (E_RNA) where: Base-Base interactions energy: -2062.774 where: short stacking energy: -879.749 Base-Backbone interact. energy: -5.563 local terms energy: -878.303719 where: bonds (distance) C4'-P energy: -169.410 bonds (distance) P-C4' energy: -154.300 flat angles C4'-P-C4' energy: -180.161 flat angles P-C4'-P energy: -122.310 tors. eta vs tors. theta energy: -252.123 Dist. restrs. and SS energy: 0.411 (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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2792.196325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.196325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.637623 (E_RNA) where: Base-Base interactions energy: -1957.278 where: short stacking energy: -837.803 Base-Backbone interact. energy: -0.915 local terms energy: -834.445109 where: bonds (distance) C4'-P energy: -139.064 bonds (distance) P-C4' energy: -156.591 flat angles C4'-P-C4' energy: -182.495 flat angles P-C4'-P energy: -122.460 tors. eta vs tors. theta energy: -233.835 Dist. restrs. and SS energy: 0.441 (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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2645.466205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.466205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.551131 (E_RNA) where: Base-Base interactions energy: -1837.874 where: short stacking energy: -781.603 Base-Backbone interact. energy: 0.534 local terms energy: -808.210963 where: bonds (distance) C4'-P energy: -161.454 bonds (distance) P-C4' energy: -149.583 flat angles C4'-P-C4' energy: -179.220 flat angles P-C4'-P energy: -109.736 tors. eta vs tors. theta energy: -208.217 Dist. restrs. and SS energy: 0.085 (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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2499.536151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.536151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.767618 (E_RNA) where: Base-Base interactions energy: -1692.900 where: short stacking energy: -735.607 Base-Backbone interact. energy: -4.707 local terms energy: -802.160877 where: bonds (distance) C4'-P energy: -149.238 bonds (distance) P-C4' energy: -160.619 flat angles C4'-P-C4' energy: -164.403 flat angles P-C4'-P energy: -120.884 tors. eta vs tors. theta energy: -207.016 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2450.844916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.844916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.705289 (E_RNA) where: Base-Base interactions energy: -1709.611 where: short stacking energy: -719.826 Base-Backbone interact. energy: -4.185 local terms energy: -737.908717 where: bonds (distance) C4'-P energy: -139.477 bonds (distance) P-C4' energy: -145.958 flat angles C4'-P-C4' energy: -145.726 flat angles P-C4'-P energy: -117.096 tors. eta vs tors. theta energy: -189.651 Dist. restrs. and SS energy: 0.860 (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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2130.202952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.202952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.546158 (E_RNA) where: Base-Base interactions energy: -1453.821 where: short stacking energy: -635.990 Base-Backbone interact. energy: -1.273 local terms energy: -675.451740 where: bonds (distance) C4'-P energy: -143.005 bonds (distance) P-C4' energy: -147.847 flat angles C4'-P-C4' energy: -148.250 flat angles P-C4'-P energy: -84.563 tors. eta vs tors. theta energy: -151.787 Dist. restrs. and SS energy: 0.343 (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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1780.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.151822 (E_RNA) where: Base-Base interactions energy: -1189.708 where: short stacking energy: -516.536 Base-Backbone interact. energy: 1.056 local terms energy: -592.499719 where: bonds (distance) C4'-P energy: -135.776 bonds (distance) P-C4' energy: -119.992 flat angles C4'-P-C4' energy: -139.578 flat angles P-C4'-P energy: -90.185 tors. eta vs tors. theta energy: -106.968 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1727.040461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.040461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.895971 (E_RNA) where: Base-Base interactions energy: -1137.334 where: short stacking energy: -510.950 Base-Backbone interact. energy: 1.846 local terms energy: -592.407302 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -132.890 flat angles C4'-P-C4' energy: -142.557 flat angles P-C4'-P energy: -88.343 tors. eta vs tors. theta energy: -111.761 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1236.779562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.779562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.952096 (E_RNA) where: Base-Base interactions energy: -734.478 where: short stacking energy: -382.562 Base-Backbone interact. energy: -1.296 local terms energy: -502.177870 where: bonds (distance) C4'-P energy: -125.426 bonds (distance) P-C4' energy: -131.686 flat angles C4'-P-C4' energy: -103.685 flat angles P-C4'-P energy: -93.077 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -3041.601802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.601802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.901541 (E_RNA) where: Base-Base interactions energy: -2120.398 where: short stacking energy: -889.182 Base-Backbone interact. energy: -5.105 local terms energy: -916.398560 where: bonds (distance) C4'-P energy: -163.653 bonds (distance) P-C4' energy: -178.752 flat angles C4'-P-C4' energy: -194.150 flat angles P-C4'-P energy: -141.321 tors. eta vs tors. theta energy: -238.523 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2920.554206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.554206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.792609 (E_RNA) where: Base-Base interactions energy: -2043.787 where: short stacking energy: -850.469 Base-Backbone interact. energy: -7.489 local terms energy: -869.516003 where: bonds (distance) C4'-P energy: -152.412 bonds (distance) P-C4' energy: -172.506 flat angles C4'-P-C4' energy: -178.665 flat angles P-C4'-P energy: -121.857 tors. eta vs tors. theta energy: -244.075 Dist. restrs. and SS energy: 0.238 (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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2774.066479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.066479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.797981 (E_RNA) where: Base-Base interactions energy: -1925.759 where: short stacking energy: -828.306 Base-Backbone interact. energy: -3.062 local terms energy: -845.977654 where: bonds (distance) C4'-P energy: -146.699 bonds (distance) P-C4' energy: -158.457 flat angles C4'-P-C4' energy: -188.102 flat angles P-C4'-P energy: -112.093 tors. eta vs tors. theta energy: -240.627 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2621.628320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.628320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.104249 (E_RNA) where: Base-Base interactions energy: -1857.130 where: short stacking energy: -791.724 Base-Backbone interact. energy: -3.699 local terms energy: -761.275329 where: bonds (distance) C4'-P energy: -129.198 bonds (distance) P-C4' energy: -159.787 flat angles C4'-P-C4' energy: -163.279 flat angles P-C4'-P energy: -106.795 tors. eta vs tors. theta energy: -202.216 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2495.036730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.036730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.560387 (E_RNA) where: Base-Base interactions energy: -1712.040 where: short stacking energy: -757.536 Base-Backbone interact. energy: -3.710 local terms energy: -779.810295 where: bonds (distance) C4'-P energy: -128.866 bonds (distance) P-C4' energy: -151.292 flat angles C4'-P-C4' energy: -183.015 flat angles P-C4'-P energy: -115.803 tors. eta vs tors. theta energy: -200.834 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2411.629294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.629294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.880272 (E_RNA) where: Base-Base interactions energy: -1658.856 where: short stacking energy: -734.056 Base-Backbone interact. energy: -5.632 local terms energy: -748.393085 where: bonds (distance) C4'-P energy: -133.682 bonds (distance) P-C4' energy: -156.538 flat angles C4'-P-C4' energy: -151.641 flat angles P-C4'-P energy: -107.003 tors. eta vs tors. theta energy: -199.530 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2153.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.292404 (E_RNA) where: Base-Base interactions energy: -1430.567 where: short stacking energy: -633.151 Base-Backbone interact. energy: 3.599 local terms energy: -727.324386 where: bonds (distance) C4'-P energy: -135.205 bonds (distance) P-C4' energy: -141.148 flat angles C4'-P-C4' energy: -166.728 flat angles P-C4'-P energy: -118.255 tors. eta vs tors. theta energy: -165.989 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1780.626231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.626231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.344923 (E_RNA) where: Base-Base interactions energy: -1172.380 where: short stacking energy: -517.294 Base-Backbone interact. energy: 4.543 local terms energy: -613.508383 where: bonds (distance) C4'-P energy: -136.108 bonds (distance) P-C4' energy: -163.368 flat angles C4'-P-C4' energy: -139.837 flat angles P-C4'-P energy: -91.238 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1704.114558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.114558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.805896 (E_RNA) where: Base-Base interactions energy: -1135.594 where: short stacking energy: -488.243 Base-Backbone interact. energy: -4.600 local terms energy: -564.611897 where: bonds (distance) C4'-P energy: -126.955 bonds (distance) P-C4' energy: -136.490 flat angles C4'-P-C4' energy: -143.927 flat angles P-C4'-P energy: -72.267 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1205.866973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.866973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.403733 (E_RNA) where: Base-Base interactions energy: -695.246 where: short stacking energy: -349.270 Base-Backbone interact. energy: -1.338 local terms energy: -509.819874 where: bonds (distance) C4'-P energy: -113.677 bonds (distance) P-C4' energy: -141.799 flat angles C4'-P-C4' energy: -126.261 flat angles P-C4'-P energy: -92.302 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -3046.162101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.162101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.352936 (E_RNA) where: Base-Base interactions energy: -2146.541 where: short stacking energy: -903.708 Base-Backbone interact. energy: -4.532 local terms energy: -895.280171 where: bonds (distance) C4'-P energy: -170.242 bonds (distance) P-C4' energy: -163.335 flat angles C4'-P-C4' energy: -185.481 flat angles P-C4'-P energy: -125.619 tors. eta vs tors. theta energy: -250.604 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2947.061704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.061704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.277335 (E_RNA) where: Base-Base interactions energy: -2053.224 where: short stacking energy: -880.034 Base-Backbone interact. energy: -3.885 local terms energy: -890.167933 where: bonds (distance) C4'-P energy: -153.434 bonds (distance) P-C4' energy: -164.740 flat angles C4'-P-C4' energy: -191.971 flat angles P-C4'-P energy: -128.535 tors. eta vs tors. theta energy: -251.487 Dist. restrs. and SS energy: 0.216 (S_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: 236 Temperature: 1.000000 Total energy: -2820.376113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.376113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.663284 (E_RNA) where: Base-Base interactions energy: -1974.592 where: short stacking energy: -837.471 Base-Backbone interact. energy: -1.117 local terms energy: -845.954603 where: bonds (distance) C4'-P energy: -166.866 bonds (distance) P-C4' energy: -149.596 flat angles C4'-P-C4' energy: -184.536 flat angles P-C4'-P energy: -109.904 tors. eta vs tors. theta energy: -235.052 Dist. restrs. and SS energy: 1.287 (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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2670.177705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.177705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.682182 (E_RNA) where: Base-Base interactions energy: -1861.018 where: short stacking energy: -823.778 Base-Backbone interact. energy: -3.361 local terms energy: -806.303568 where: bonds (distance) C4'-P energy: -162.181 bonds (distance) P-C4' energy: -138.489 flat angles C4'-P-C4' energy: -170.769 flat angles P-C4'-P energy: -102.167 tors. eta vs tors. theta energy: -232.698 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2508.121815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.121815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.333644 (E_RNA) where: Base-Base interactions energy: -1733.364 where: short stacking energy: -792.435 Base-Backbone interact. energy: -1.860 local terms energy: -774.110113 where: bonds (distance) C4'-P energy: -144.329 bonds (distance) P-C4' energy: -156.448 flat angles C4'-P-C4' energy: -163.767 flat angles P-C4'-P energy: -106.110 tors. eta vs tors. theta energy: -203.456 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2363.653747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.653747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.428014 (E_RNA) where: Base-Base interactions energy: -1634.081 where: short stacking energy: -698.055 Base-Backbone interact. energy: -2.766 local terms energy: -727.580806 where: bonds (distance) C4'-P energy: -117.537 bonds (distance) P-C4' energy: -147.405 flat angles C4'-P-C4' energy: -165.461 flat angles P-C4'-P energy: -112.412 tors. eta vs tors. theta energy: -184.765 Dist. restrs. and SS energy: 0.774 (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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2215.889306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.889306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.436715 (E_RNA) where: Base-Base interactions energy: -1502.862 where: short stacking energy: -669.951 Base-Backbone interact. energy: -4.883 local terms energy: -708.691605 where: bonds (distance) C4'-P energy: -141.093 bonds (distance) P-C4' energy: -128.733 flat angles C4'-P-C4' energy: -153.222 flat angles P-C4'-P energy: -115.286 tors. eta vs tors. theta energy: -170.358 Dist. restrs. and SS energy: 0.547 (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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1759.744876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.744876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.781773 (E_RNA) where: Base-Base interactions energy: -1151.748 where: short stacking energy: -514.355 Base-Backbone interact. energy: 1.424 local terms energy: -610.458317 where: bonds (distance) C4'-P energy: -147.724 bonds (distance) P-C4' energy: -127.563 flat angles C4'-P-C4' energy: -154.767 flat angles P-C4'-P energy: -79.970 tors. eta vs tors. theta energy: -100.435 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1731.692298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.692298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.344672 (E_RNA) where: Base-Base interactions energy: -1117.377 where: short stacking energy: -513.895 Base-Backbone interact. energy: -1.186 local terms energy: -614.781643 where: bonds (distance) C4'-P energy: -147.935 bonds (distance) P-C4' energy: -133.275 flat angles C4'-P-C4' energy: -138.801 flat angles P-C4'-P energy: -94.285 tors. eta vs tors. theta energy: -100.487 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1209.056086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.056086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.354632 (E_RNA) where: Base-Base interactions energy: -688.833 where: short stacking energy: -335.248 Base-Backbone interact. energy: 0.399 local terms energy: -520.920339 where: bonds (distance) C4'-P energy: -144.809 bonds (distance) P-C4' energy: -125.509 flat angles C4'-P-C4' energy: -124.822 flat angles P-C4'-P energy: -97.145 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -3044.964569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.964569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.720647 (E_RNA) where: Base-Base interactions energy: -2140.050 where: short stacking energy: -908.874 Base-Backbone interact. energy: -5.488 local terms energy: -900.182629 where: bonds (distance) C4'-P energy: -165.392 bonds (distance) P-C4' energy: -178.995 flat angles C4'-P-C4' energy: -189.994 flat angles P-C4'-P energy: -120.153 tors. eta vs tors. theta energy: -245.648 Dist. restrs. and SS energy: 0.756 (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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2914.577704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.577704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.924513 (E_RNA) where: Base-Base interactions energy: -2066.591 where: short stacking energy: -891.558 Base-Backbone interact. energy: -7.812 local terms energy: -840.521876 where: bonds (distance) C4'-P energy: -146.456 bonds (distance) P-C4' energy: -159.249 flat angles C4'-P-C4' energy: -179.488 flat angles P-C4'-P energy: -114.957 tors. eta vs tors. theta energy: -240.372 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2790.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.919229 (E_RNA) where: Base-Base interactions energy: -1925.935 where: short stacking energy: -814.631 Base-Backbone interact. energy: -5.652 local terms energy: -860.331973 where: bonds (distance) C4'-P energy: -155.439 bonds (distance) P-C4' energy: -171.792 flat angles C4'-P-C4' energy: -180.859 flat angles P-C4'-P energy: -110.879 tors. eta vs tors. theta energy: -241.363 Dist. restrs. and SS energy: 1.123 (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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2608.206556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.206556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.601025 (E_RNA) where: Base-Base interactions energy: -1840.108 where: short stacking energy: -797.587 Base-Backbone interact. energy: -1.328 local terms energy: -767.164345 where: bonds (distance) C4'-P energy: -135.935 bonds (distance) P-C4' energy: -152.764 flat angles C4'-P-C4' energy: -170.766 flat angles P-C4'-P energy: -103.887 tors. eta vs tors. theta energy: -203.812 Dist. restrs. and SS energy: 0.394 (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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2435.727416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.727416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.958360 (E_RNA) where: Base-Base interactions energy: -1656.831 where: short stacking energy: -711.065 Base-Backbone interact. energy: -3.096 local terms energy: -776.031549 where: bonds (distance) C4'-P energy: -173.290 bonds (distance) P-C4' energy: -139.472 flat angles C4'-P-C4' energy: -174.808 flat angles P-C4'-P energy: -88.776 tors. eta vs tors. theta energy: -199.685 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2441.417234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.417234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.035834 (E_RNA) where: Base-Base interactions energy: -1706.667 where: short stacking energy: -731.528 Base-Backbone interact. energy: 2.385 local terms energy: -737.753882 where: bonds (distance) C4'-P energy: -135.295 bonds (distance) P-C4' energy: -137.500 flat angles C4'-P-C4' energy: -169.674 flat angles P-C4'-P energy: -108.834 tors. eta vs tors. theta energy: -186.451 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2238.345364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.345364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.051975 (E_RNA) where: Base-Base interactions energy: -1539.428 where: short stacking energy: -686.703 Base-Backbone interact. energy: -3.360 local terms energy: -696.263379 where: bonds (distance) C4'-P energy: -118.297 bonds (distance) P-C4' energy: -155.013 flat angles C4'-P-C4' energy: -148.628 flat angles P-C4'-P energy: -92.088 tors. eta vs tors. theta energy: -182.238 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1800.295100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.295100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.778933 (E_RNA) where: Base-Base interactions energy: -1190.038 where: short stacking energy: -537.897 Base-Backbone interact. energy: -1.025 local terms energy: -609.715497 where: bonds (distance) C4'-P energy: -134.376 bonds (distance) P-C4' energy: -153.257 flat angles C4'-P-C4' energy: -138.806 flat angles P-C4'-P energy: -89.232 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1646.902601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.902601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.744990 (E_RNA) where: Base-Base interactions energy: -1112.728 where: short stacking energy: -475.478 Base-Backbone interact. energy: -1.082 local terms energy: -533.935099 where: bonds (distance) C4'-P energy: -137.605 bonds (distance) P-C4' energy: -115.966 flat angles C4'-P-C4' energy: -119.634 flat angles P-C4'-P energy: -94.485 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1222.017637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.017637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.455708 (E_RNA) where: Base-Base interactions energy: -708.230 where: short stacking energy: -349.689 Base-Backbone interact. energy: 5.376 local terms energy: -520.601579 where: bonds (distance) C4'-P energy: -133.144 bonds (distance) P-C4' energy: -146.504 flat angles C4'-P-C4' energy: -130.302 flat angles P-C4'-P energy: -65.077 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -3024.191219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.191219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.599483 (E_RNA) where: Base-Base interactions energy: -2132.347 where: short stacking energy: -889.420 Base-Backbone interact. energy: -3.947 local terms energy: -889.305695 where: bonds (distance) C4'-P energy: -171.880 bonds (distance) P-C4' energy: -152.372 flat angles C4'-P-C4' energy: -196.595 flat angles P-C4'-P energy: -133.157 tors. eta vs tors. theta energy: -235.301 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2913.915756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.915756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.402093 (E_RNA) where: Base-Base interactions energy: -2028.398 where: short stacking energy: -875.261 Base-Backbone interact. energy: 0.236 local terms energy: -886.240177 where: bonds (distance) C4'-P energy: -157.586 bonds (distance) P-C4' energy: -160.712 flat angles C4'-P-C4' energy: -182.371 flat angles P-C4'-P energy: -126.786 tors. eta vs tors. theta energy: -258.785 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2831.359211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.359211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.844514 (E_RNA) where: Base-Base interactions energy: -1984.607 where: short stacking energy: -855.030 Base-Backbone interact. energy: -2.023 local terms energy: -846.214674 where: bonds (distance) C4'-P energy: -154.710 bonds (distance) P-C4' energy: -161.142 flat angles C4'-P-C4' energy: -185.458 flat angles P-C4'-P energy: -106.879 tors. eta vs tors. theta energy: -238.026 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2645.577043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.577043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.984718 (E_RNA) where: Base-Base interactions energy: -1831.622 where: short stacking energy: -826.038 Base-Backbone interact. energy: -5.183 local terms energy: -809.180249 where: bonds (distance) C4'-P energy: -146.455 bonds (distance) P-C4' energy: -156.765 flat angles C4'-P-C4' energy: -171.076 flat angles P-C4'-P energy: -116.850 tors. eta vs tors. theta energy: -218.035 Dist. restrs. and SS energy: 0.408 (S_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: 1.100000 Total energy: -2489.670180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.670180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.169046 (E_RNA) where: Base-Base interactions energy: -1722.909 where: short stacking energy: -752.343 Base-Backbone interact. energy: 4.620 local terms energy: -771.880270 where: bonds (distance) C4'-P energy: -135.680 bonds (distance) P-C4' energy: -146.068 flat angles C4'-P-C4' energy: -177.544 flat angles P-C4'-P energy: -106.460 tors. eta vs tors. theta energy: -206.127 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2433.742708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.742708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.056808 (E_RNA) where: Base-Base interactions energy: -1672.483 where: short stacking energy: -717.727 Base-Backbone interact. energy: -1.061 local terms energy: -760.512952 where: bonds (distance) C4'-P energy: -151.399 bonds (distance) P-C4' energy: -154.130 flat angles C4'-P-C4' energy: -164.131 flat angles P-C4'-P energy: -115.798 tors. eta vs tors. theta energy: -175.056 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2181.525988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.525988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.217311 (E_RNA) where: Base-Base interactions energy: -1487.622 where: short stacking energy: -641.451 Base-Backbone interact. energy: -1.646 local terms energy: -692.949227 where: bonds (distance) C4'-P energy: -115.634 bonds (distance) P-C4' energy: -150.018 flat angles C4'-P-C4' energy: -167.609 flat angles P-C4'-P energy: -100.388 tors. eta vs tors. theta energy: -159.300 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1799.441621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.441621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.263952 (E_RNA) where: Base-Base interactions energy: -1187.555 where: short stacking energy: -510.880 Base-Backbone interact. energy: -3.771 local terms energy: -608.938289 where: bonds (distance) C4'-P energy: -140.000 bonds (distance) P-C4' energy: -127.084 flat angles C4'-P-C4' energy: -143.116 flat angles P-C4'-P energy: -99.063 tors. eta vs tors. theta energy: -99.675 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1672.640335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.640335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.332560 (E_RNA) where: Base-Base interactions energy: -1120.219 where: short stacking energy: -503.666 Base-Backbone interact. energy: -2.664 local terms energy: -550.449663 where: bonds (distance) C4'-P energy: -130.157 bonds (distance) P-C4' energy: -130.683 flat angles C4'-P-C4' energy: -130.685 flat angles P-C4'-P energy: -75.048 tors. eta vs tors. theta energy: -83.876 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1205.564621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.564621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.275529 (E_RNA) where: Base-Base interactions energy: -712.786 where: short stacking energy: -360.261 Base-Backbone interact. energy: -2.686 local terms energy: -490.802706 where: bonds (distance) C4'-P energy: -119.920 bonds (distance) P-C4' energy: -130.675 flat angles C4'-P-C4' energy: -127.098 flat angles P-C4'-P energy: -86.000 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.711 (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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -3027.289031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.289031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.432739 (E_RNA) where: Base-Base interactions energy: -2119.183 where: short stacking energy: -883.502 Base-Backbone interact. energy: -4.959 local terms energy: -903.291071 where: bonds (distance) C4'-P energy: -155.223 bonds (distance) P-C4' energy: -181.530 flat angles C4'-P-C4' energy: -194.398 flat angles P-C4'-P energy: -139.233 tors. eta vs tors. theta energy: -232.908 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2926.486015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.486015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.713624 (E_RNA) where: Base-Base interactions energy: -2074.216 where: short stacking energy: -877.755 Base-Backbone interact. energy: -2.565 local terms energy: -849.932703 where: bonds (distance) C4'-P energy: -159.049 bonds (distance) P-C4' energy: -156.781 flat angles C4'-P-C4' energy: -189.013 flat angles P-C4'-P energy: -101.632 tors. eta vs tors. theta energy: -243.457 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2775.547938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.547938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.236039 (E_RNA) where: Base-Base interactions energy: -1941.911 where: short stacking energy: -847.960 Base-Backbone interact. energy: -5.279 local terms energy: -829.046684 where: bonds (distance) C4'-P energy: -146.779 bonds (distance) P-C4' energy: -155.755 flat angles C4'-P-C4' energy: -168.362 flat angles P-C4'-P energy: -118.704 tors. eta vs tors. theta energy: -239.447 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2612.347187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.347187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.790411 (E_RNA) where: Base-Base interactions energy: -1779.982 where: short stacking energy: -784.263 Base-Backbone interact. energy: -1.611 local terms energy: -831.197404 where: bonds (distance) C4'-P energy: -155.165 bonds (distance) P-C4' energy: -162.458 flat angles C4'-P-C4' energy: -184.567 flat angles P-C4'-P energy: -116.372 tors. eta vs tors. theta energy: -212.636 Dist. restrs. and SS energy: 0.443 (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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2458.431765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.431765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.012705 (E_RNA) where: Base-Base interactions energy: -1736.595 where: short stacking energy: -751.103 Base-Backbone interact. energy: -1.506 local terms energy: -721.911551 where: bonds (distance) C4'-P energy: -146.471 bonds (distance) P-C4' energy: -135.356 flat angles C4'-P-C4' energy: -155.139 flat angles P-C4'-P energy: -110.661 tors. eta vs tors. theta energy: -174.284 Dist. restrs. and SS energy: 1.581 (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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2452.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.778300 (E_RNA) where: Base-Base interactions energy: -1731.188 where: short stacking energy: -708.077 Base-Backbone interact. energy: 0.829 local terms energy: -722.419615 where: bonds (distance) C4'-P energy: -131.947 bonds (distance) P-C4' energy: -143.403 flat angles C4'-P-C4' energy: -174.844 flat angles P-C4'-P energy: -89.315 tors. eta vs tors. theta energy: -182.911 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2239.445243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.445243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.924799 (E_RNA) where: Base-Base interactions energy: -1553.020 where: short stacking energy: -700.736 Base-Backbone interact. energy: -0.872 local terms energy: -686.032524 where: bonds (distance) C4'-P energy: -129.891 bonds (distance) P-C4' energy: -125.060 flat angles C4'-P-C4' energy: -148.995 flat angles P-C4'-P energy: -95.795 tors. eta vs tors. theta energy: -186.291 Dist. restrs. and SS energy: 0.480 (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: 239 Temperature: 1.250000 Total energy: -1889.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.604740 (E_RNA) where: Base-Base interactions energy: -1268.321 where: short stacking energy: -537.969 Base-Backbone interact. energy: -2.244 local terms energy: -620.039487 where: bonds (distance) C4'-P energy: -134.749 bonds (distance) P-C4' energy: -134.960 flat angles C4'-P-C4' energy: -137.418 flat angles P-C4'-P energy: -98.156 tors. eta vs tors. theta energy: -114.757 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1743.722950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.722950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.252165 (E_RNA) where: Base-Base interactions energy: -1173.739 where: short stacking energy: -513.623 Base-Backbone interact. energy: -4.346 local terms energy: -566.166640 where: bonds (distance) C4'-P energy: -124.370 bonds (distance) P-C4' energy: -115.564 flat angles C4'-P-C4' energy: -143.017 flat angles P-C4'-P energy: -95.223 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1283.169136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.169136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.340480 (E_RNA) where: Base-Base interactions energy: -797.603 where: short stacking energy: -381.605 Base-Backbone interact. energy: -1.762 local terms energy: -484.975698 where: bonds (distance) C4'-P energy: -111.355 bonds (distance) P-C4' energy: -139.948 flat angles C4'-P-C4' energy: -133.205 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -3047.254247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.254247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.671991 (E_RNA) where: Base-Base interactions energy: -2150.008 where: short stacking energy: -897.576 Base-Backbone interact. energy: -3.823 local terms energy: -893.840545 where: bonds (distance) C4'-P energy: -160.628 bonds (distance) P-C4' energy: -166.766 flat angles C4'-P-C4' energy: -185.019 flat angles P-C4'-P energy: -131.783 tors. eta vs tors. theta energy: -249.644 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2919.158925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.158925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.671120 (E_RNA) where: Base-Base interactions energy: -2067.970 where: short stacking energy: -864.550 Base-Backbone interact. energy: -0.849 local terms energy: -850.852342 where: bonds (distance) C4'-P energy: -146.392 bonds (distance) P-C4' energy: -146.647 flat angles C4'-P-C4' energy: -188.855 flat angles P-C4'-P energy: -114.992 tors. eta vs tors. theta energy: -253.967 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2777.379301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.379301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.971125 (E_RNA) where: Base-Base interactions energy: -1925.739 where: short stacking energy: -819.000 Base-Backbone interact. energy: -5.595 local terms energy: -847.637619 where: bonds (distance) C4'-P energy: -142.465 bonds (distance) P-C4' energy: -148.152 flat angles C4'-P-C4' energy: -188.834 flat angles P-C4'-P energy: -127.078 tors. eta vs tors. theta energy: -241.108 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2626.801955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.801955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.276523 (E_RNA) where: Base-Base interactions energy: -1834.156 where: short stacking energy: -823.732 Base-Backbone interact. energy: 4.574 local terms energy: -797.694344 where: bonds (distance) C4'-P energy: -148.993 bonds (distance) P-C4' energy: -127.009 flat angles C4'-P-C4' energy: -178.570 flat angles P-C4'-P energy: -119.503 tors. eta vs tors. theta energy: -223.619 Dist. restrs. and SS energy: 0.475 (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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2445.506356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.506356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.993087 (E_RNA) where: Base-Base interactions energy: -1702.123 where: short stacking energy: -728.068 Base-Backbone interact. energy: 0.142 local terms energy: -744.012567 where: bonds (distance) C4'-P energy: -164.525 bonds (distance) P-C4' energy: -136.826 flat angles C4'-P-C4' energy: -139.121 flat angles P-C4'-P energy: -114.860 tors. eta vs tors. theta energy: -188.681 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2527.558478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.558478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.416348 (E_RNA) where: Base-Base interactions energy: -1779.259 where: short stacking energy: -755.459 Base-Backbone interact. energy: -2.987 local terms energy: -746.169967 where: bonds (distance) C4'-P energy: -128.820 bonds (distance) P-C4' energy: -153.570 flat angles C4'-P-C4' energy: -166.384 flat angles P-C4'-P energy: -94.268 tors. eta vs tors. theta energy: -203.128 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2100.057753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.057753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.426290 (E_RNA) where: Base-Base interactions energy: -1411.028 where: short stacking energy: -575.914 Base-Backbone interact. energy: 1.461 local terms energy: -691.859686 where: bonds (distance) C4'-P energy: -140.113 bonds (distance) P-C4' energy: -145.445 flat angles C4'-P-C4' energy: -166.653 flat angles P-C4'-P energy: -100.615 tors. eta vs tors. theta energy: -139.033 Dist. restrs. and SS energy: 1.369 (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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1893.934978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.934978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.485326 (E_RNA) where: Base-Base interactions energy: -1263.563 where: short stacking energy: -537.996 Base-Backbone interact. energy: -3.314 local terms energy: -628.607903 where: bonds (distance) C4'-P energy: -140.977 bonds (distance) P-C4' energy: -142.673 flat angles C4'-P-C4' energy: -148.570 flat angles P-C4'-P energy: -76.701 tors. eta vs tors. theta energy: -119.687 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1796.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.624257 (E_RNA) where: Base-Base interactions energy: -1202.934 where: short stacking energy: -529.346 Base-Backbone interact. energy: -0.633 local terms energy: -594.057272 where: bonds (distance) C4'-P energy: -136.699 bonds (distance) P-C4' energy: -132.066 flat angles C4'-P-C4' energy: -134.763 flat angles P-C4'-P energy: -74.511 tors. eta vs tors. theta energy: -116.019 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1238.307242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.307242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.515668 (E_RNA) where: Base-Base interactions energy: -752.398 where: short stacking energy: -342.386 Base-Backbone interact. energy: 0.735 local terms energy: -486.852803 where: bonds (distance) C4'-P energy: -141.761 bonds (distance) P-C4' energy: -132.853 flat angles C4'-P-C4' energy: -116.977 flat angles P-C4'-P energy: -58.207 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.208 (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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -3057.102317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.102317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.309921 (E_RNA) where: Base-Base interactions energy: -2163.639 where: short stacking energy: -888.527 Base-Backbone interact. energy: -4.599 local terms energy: -889.072410 where: bonds (distance) C4'-P energy: -167.049 bonds (distance) P-C4' energy: -163.311 flat angles C4'-P-C4' energy: -194.349 flat angles P-C4'-P energy: -127.767 tors. eta vs tors. theta energy: -236.596 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2914.685581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.685581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.204363 (E_RNA) where: Base-Base interactions energy: -2029.837 where: short stacking energy: -835.468 Base-Backbone interact. energy: -2.648 local terms energy: -882.719542 where: bonds (distance) C4'-P energy: -164.861 bonds (distance) P-C4' energy: -164.334 flat angles C4'-P-C4' energy: -181.197 flat angles P-C4'-P energy: -130.214 tors. eta vs tors. theta energy: -242.114 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2764.646020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.646020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.707245 (E_RNA) where: Base-Base interactions energy: -1922.659 where: short stacking energy: -820.991 Base-Backbone interact. energy: -1.433 local terms energy: -842.615187 where: bonds (distance) C4'-P energy: -152.802 bonds (distance) P-C4' energy: -156.545 flat angles C4'-P-C4' energy: -176.987 flat angles P-C4'-P energy: -119.584 tors. eta vs tors. theta energy: -236.696 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2596.143119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.143119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.310717 (E_RNA) where: Base-Base interactions energy: -1780.194 where: short stacking energy: -797.384 Base-Backbone interact. energy: -1.742 local terms energy: -815.374388 where: bonds (distance) C4'-P energy: -146.644 bonds (distance) P-C4' energy: -153.305 flat angles C4'-P-C4' energy: -180.227 flat angles P-C4'-P energy: -118.431 tors. eta vs tors. theta energy: -216.767 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2440.593258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.593258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.388840 (E_RNA) where: Base-Base interactions energy: -1680.757 where: short stacking energy: -768.786 Base-Backbone interact. energy: 4.977 local terms energy: -765.608340 where: bonds (distance) C4'-P energy: -139.021 bonds (distance) P-C4' energy: -147.054 flat angles C4'-P-C4' energy: -174.234 flat angles P-C4'-P energy: -105.146 tors. eta vs tors. theta energy: -200.153 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2519.662883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.662883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.129396 (E_RNA) where: Base-Base interactions energy: -1737.653 where: short stacking energy: -711.371 Base-Backbone interact. energy: -3.963 local terms energy: -778.513336 where: bonds (distance) C4'-P energy: -158.236 bonds (distance) P-C4' energy: -138.818 flat angles C4'-P-C4' energy: -167.062 flat angles P-C4'-P energy: -118.220 tors. eta vs tors. theta energy: -196.178 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2188.142188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.142188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.361415 (E_RNA) where: Base-Base interactions energy: -1494.677 where: short stacking energy: -662.993 Base-Backbone interact. energy: -1.481 local terms energy: -693.203407 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -149.775 flat angles C4'-P-C4' energy: -146.754 flat angles P-C4'-P energy: -95.124 tors. eta vs tors. theta energy: -169.679 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1908.286648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.286648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.848429 (E_RNA) where: Base-Base interactions energy: -1301.804 where: short stacking energy: -588.316 Base-Backbone interact. energy: -0.573 local terms energy: -606.472055 where: bonds (distance) C4'-P energy: -115.094 bonds (distance) P-C4' energy: -167.061 flat angles C4'-P-C4' energy: -138.040 flat angles P-C4'-P energy: -65.578 tors. eta vs tors. theta energy: -120.699 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1746.716284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.716284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.382193 (E_RNA) where: Base-Base interactions energy: -1145.905 where: short stacking energy: -552.412 Base-Backbone interact. energy: 5.003 local terms energy: -606.479838 where: bonds (distance) C4'-P energy: -134.877 bonds (distance) P-C4' energy: -131.028 flat angles C4'-P-C4' energy: -143.571 flat angles P-C4'-P energy: -75.803 tors. eta vs tors. theta energy: -121.200 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1248.282230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.282230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.080825 (E_RNA) where: Base-Base interactions energy: -758.060 where: short stacking energy: -368.732 Base-Backbone interact. energy: 2.919 local terms energy: -493.940351 where: bonds (distance) C4'-P energy: -150.230 bonds (distance) P-C4' energy: -137.001 flat angles C4'-P-C4' energy: -124.682 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.799 (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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -3068.512804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.512804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.833836 (E_RNA) where: Base-Base interactions energy: -2137.358 where: short stacking energy: -891.225 Base-Backbone interact. energy: -4.070 local terms energy: -927.406187 where: bonds (distance) C4'-P energy: -189.771 bonds (distance) P-C4' energy: -185.056 flat angles C4'-P-C4' energy: -190.904 flat angles P-C4'-P energy: -128.675 tors. eta vs tors. theta energy: -233.000 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2931.068835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.429458 (E_RNA) where: Base-Base interactions energy: -2051.565 where: short stacking energy: -841.178 Base-Backbone interact. energy: -3.108 local terms energy: -876.755874 where: bonds (distance) C4'-P energy: -166.155 bonds (distance) P-C4' energy: -170.031 flat angles C4'-P-C4' energy: -181.155 flat angles P-C4'-P energy: -128.091 tors. eta vs tors. theta energy: -231.324 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2748.785427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.785427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.138742 (E_RNA) where: Base-Base interactions energy: -1891.658 where: short stacking energy: -803.379 Base-Backbone interact. energy: -2.663 local terms energy: -856.818158 where: bonds (distance) C4'-P energy: -141.374 bonds (distance) P-C4' energy: -168.377 flat angles C4'-P-C4' energy: -180.587 flat angles P-C4'-P energy: -124.326 tors. eta vs tors. theta energy: -242.154 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2639.946770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.589452 (E_RNA) where: Base-Base interactions energy: -1805.263 where: short stacking energy: -815.614 Base-Backbone interact. energy: -0.760 local terms energy: -834.566650 where: bonds (distance) C4'-P energy: -157.219 bonds (distance) P-C4' energy: -158.579 flat angles C4'-P-C4' energy: -173.476 flat angles P-C4'-P energy: -116.249 tors. eta vs tors. theta energy: -229.043 Dist. restrs. and SS energy: 0.643 (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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2540.456016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.456016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.329809 (E_RNA) where: Base-Base interactions energy: -1749.614 where: short stacking energy: -760.355 Base-Backbone interact. energy: -2.638 local terms energy: -789.078029 where: bonds (distance) C4'-P energy: -135.384 bonds (distance) P-C4' energy: -147.936 flat angles C4'-P-C4' energy: -180.044 flat angles P-C4'-P energy: -124.229 tors. eta vs tors. theta energy: -201.486 Dist. restrs. and SS energy: 0.874 (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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2372.031325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.031325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.242788 (E_RNA) where: Base-Base interactions energy: -1641.019 where: short stacking energy: -706.467 Base-Backbone interact. energy: -2.213 local terms energy: -729.011167 where: bonds (distance) C4'-P energy: -138.404 bonds (distance) P-C4' energy: -151.420 flat angles C4'-P-C4' energy: -142.864 flat angles P-C4'-P energy: -112.684 tors. eta vs tors. theta energy: -183.639 Dist. restrs. and SS energy: 0.211 (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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2193.727518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.727518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.119991 (E_RNA) where: Base-Base interactions energy: -1500.509 where: short stacking energy: -663.021 Base-Backbone interact. energy: -2.212 local terms energy: -691.398638 where: bonds (distance) C4'-P energy: -143.373 bonds (distance) P-C4' energy: -129.879 flat angles C4'-P-C4' energy: -147.754 flat angles P-C4'-P energy: -100.689 tors. eta vs tors. theta energy: -169.704 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1921.415076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.415076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.085167 (E_RNA) where: Base-Base interactions energy: -1283.268 where: short stacking energy: -539.120 Base-Backbone interact. energy: -0.609 local terms energy: -639.208599 where: bonds (distance) C4'-P energy: -144.177 bonds (distance) P-C4' energy: -144.604 flat angles C4'-P-C4' energy: -138.528 flat angles P-C4'-P energy: -103.548 tors. eta vs tors. theta energy: -108.351 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1660.671095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.671095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.129222 (E_RNA) where: Base-Base interactions energy: -1074.024 where: short stacking energy: -474.232 Base-Backbone interact. energy: 2.345 local terms energy: -589.450733 where: bonds (distance) C4'-P energy: -126.520 bonds (distance) P-C4' energy: -149.913 flat angles C4'-P-C4' energy: -140.250 flat angles P-C4'-P energy: -86.349 tors. eta vs tors. theta energy: -86.418 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1282.315716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.315716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.186778 (E_RNA) where: Base-Base interactions energy: -802.107 where: short stacking energy: -404.078 Base-Backbone interact. energy: 1.356 local terms energy: -482.435560 where: bonds (distance) C4'-P energy: -112.524 bonds (distance) P-C4' energy: -113.212 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -76.772 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.871 (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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -3063.256171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.256171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.725356 (E_RNA) where: Base-Base interactions energy: -2161.735 where: short stacking energy: -907.597 Base-Backbone interact. energy: -0.653 local terms energy: -901.337137 where: bonds (distance) C4'-P energy: -163.251 bonds (distance) P-C4' energy: -156.871 flat angles C4'-P-C4' energy: -194.658 flat angles P-C4'-P energy: -141.760 tors. eta vs tors. theta energy: -244.797 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2960.066219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.066219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.353189 (E_RNA) where: Base-Base interactions energy: -2053.085 where: short stacking energy: -848.279 Base-Backbone interact. energy: -4.528 local terms energy: -902.740300 where: bonds (distance) C4'-P energy: -156.922 bonds (distance) P-C4' energy: -177.669 flat angles C4'-P-C4' energy: -189.503 flat angles P-C4'-P energy: -130.960 tors. eta vs tors. theta energy: -247.686 Dist. restrs. and SS energy: 0.287 (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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2783.776670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.776670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.325256 (E_RNA) where: Base-Base interactions energy: -1944.952 where: short stacking energy: -839.594 Base-Backbone interact. energy: -2.995 local terms energy: -837.378036 where: bonds (distance) C4'-P energy: -144.535 bonds (distance) P-C4' energy: -154.368 flat angles C4'-P-C4' energy: -172.975 flat angles P-C4'-P energy: -127.643 tors. eta vs tors. theta energy: -237.857 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2687.075248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.075248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.548966 (E_RNA) where: Base-Base interactions energy: -1863.280 where: short stacking energy: -815.712 Base-Backbone interact. energy: -1.463 local terms energy: -822.805763 where: bonds (distance) C4'-P energy: -156.695 bonds (distance) P-C4' energy: -138.694 flat angles C4'-P-C4' energy: -185.161 flat angles P-C4'-P energy: -120.743 tors. eta vs tors. theta energy: -221.513 Dist. restrs. and SS energy: 0.474 (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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2586.987352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.987352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.515453 (E_RNA) where: Base-Base interactions energy: -1790.830 where: short stacking energy: -793.944 Base-Backbone interact. energy: -0.781 local terms energy: -795.903782 where: bonds (distance) C4'-P energy: -138.576 bonds (distance) P-C4' energy: -154.095 flat angles C4'-P-C4' energy: -171.913 flat angles P-C4'-P energy: -114.049 tors. eta vs tors. theta energy: -217.270 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2313.678798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.678798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.670683 (E_RNA) where: Base-Base interactions energy: -1590.879 where: short stacking energy: -664.498 Base-Backbone interact. energy: -0.495 local terms energy: -723.296458 where: bonds (distance) C4'-P energy: -143.797 bonds (distance) P-C4' energy: -156.080 flat angles C4'-P-C4' energy: -153.451 flat angles P-C4'-P energy: -83.012 tors. eta vs tors. theta energy: -186.956 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2192.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.042152 (E_RNA) where: Base-Base interactions energy: -1487.619 where: short stacking energy: -631.707 Base-Backbone interact. energy: -4.002 local terms energy: -701.421406 where: bonds (distance) C4'-P energy: -138.598 bonds (distance) P-C4' energy: -133.906 flat angles C4'-P-C4' energy: -145.588 flat angles P-C4'-P energy: -111.285 tors. eta vs tors. theta energy: -172.044 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1931.563470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.563470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.956649 (E_RNA) where: Base-Base interactions energy: -1301.776 where: short stacking energy: -595.650 Base-Backbone interact. energy: -2.165 local terms energy: -628.015729 where: bonds (distance) C4'-P energy: -130.383 bonds (distance) P-C4' energy: -147.410 flat angles C4'-P-C4' energy: -134.504 flat angles P-C4'-P energy: -83.993 tors. eta vs tors. theta energy: -131.726 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1644.412700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.412700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.838417 (E_RNA) where: Base-Base interactions energy: -1080.045 where: short stacking energy: -493.204 Base-Backbone interact. energy: 1.749 local terms energy: -566.541846 where: bonds (distance) C4'-P energy: -154.577 bonds (distance) P-C4' energy: -138.688 flat angles C4'-P-C4' energy: -115.646 flat angles P-C4'-P energy: -68.492 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1327.839491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.839491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.280670 (E_RNA) where: Base-Base interactions energy: -842.693 where: short stacking energy: -402.152 Base-Backbone interact. energy: -2.743 local terms energy: -482.845038 where: bonds (distance) C4'-P energy: -113.707 bonds (distance) P-C4' energy: -126.551 flat angles C4'-P-C4' energy: -121.154 flat angles P-C4'-P energy: -71.787 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.441 (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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -3064.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.821353 (E_RNA) where: Base-Base interactions energy: -2173.174 where: short stacking energy: -898.575 Base-Backbone interact. energy: -4.399 local terms energy: -887.248252 where: bonds (distance) C4'-P energy: -171.632 bonds (distance) P-C4' energy: -161.606 flat angles C4'-P-C4' energy: -194.860 flat angles P-C4'-P energy: -114.732 tors. eta vs tors. theta energy: -244.418 Dist. restrs. and SS energy: 0.235 (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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2915.498420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.498420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.745692 (E_RNA) where: Base-Base interactions energy: -2070.390 where: short stacking energy: -874.752 Base-Backbone interact. energy: 0.913 local terms energy: -846.268117 where: bonds (distance) C4'-P energy: -132.362 bonds (distance) P-C4' energy: -176.926 flat angles C4'-P-C4' energy: -181.426 flat angles P-C4'-P energy: -122.109 tors. eta vs tors. theta energy: -233.446 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2812.943501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.943501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.003822 (E_RNA) where: Base-Base interactions energy: -1934.536 where: short stacking energy: -839.908 Base-Backbone interact. energy: -6.983 local terms energy: -876.484759 where: bonds (distance) C4'-P energy: -156.876 bonds (distance) P-C4' energy: -154.525 flat angles C4'-P-C4' energy: -192.566 flat angles P-C4'-P energy: -116.320 tors. eta vs tors. theta energy: -256.199 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2673.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.392114 (E_RNA) where: Base-Base interactions energy: -1881.441 where: short stacking energy: -805.216 Base-Backbone interact. energy: -2.699 local terms energy: -790.252179 where: bonds (distance) C4'-P energy: -141.283 bonds (distance) P-C4' energy: -145.802 flat angles C4'-P-C4' energy: -166.864 flat angles P-C4'-P energy: -113.507 tors. eta vs tors. theta energy: -222.795 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2558.735201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.735201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.418101 (E_RNA) where: Base-Base interactions energy: -1797.891 where: short stacking energy: -750.641 Base-Backbone interact. energy: -1.998 local terms energy: -759.529145 where: bonds (distance) C4'-P energy: -143.064 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -165.233 flat angles P-C4'-P energy: -112.913 tors. eta vs tors. theta energy: -193.942 Dist. restrs. and SS energy: 0.683 (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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2290.697149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.211859 (E_RNA) where: Base-Base interactions energy: -1577.328 where: short stacking energy: -676.780 Base-Backbone interact. energy: -1.885 local terms energy: -711.998878 where: bonds (distance) C4'-P energy: -137.208 bonds (distance) P-C4' energy: -154.798 flat angles C4'-P-C4' energy: -152.900 flat angles P-C4'-P energy: -103.150 tors. eta vs tors. theta energy: -163.943 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2192.360055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.360055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.953907 (E_RNA) where: Base-Base interactions energy: -1459.740 where: short stacking energy: -641.872 Base-Backbone interact. energy: -0.848 local terms energy: -732.366202 where: bonds (distance) C4'-P energy: -144.322 bonds (distance) P-C4' energy: -152.589 flat angles C4'-P-C4' energy: -150.449 flat angles P-C4'-P energy: -116.797 tors. eta vs tors. theta energy: -168.208 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1917.217190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.217190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.508713 (E_RNA) where: Base-Base interactions energy: -1312.975 where: short stacking energy: -584.002 Base-Backbone interact. energy: -0.119 local terms energy: -604.415240 where: bonds (distance) C4'-P energy: -142.119 bonds (distance) P-C4' energy: -118.571 flat angles C4'-P-C4' energy: -142.776 flat angles P-C4'-P energy: -87.151 tors. eta vs tors. theta energy: -113.798 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1661.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.413750 (E_RNA) where: Base-Base interactions energy: -1102.764 where: short stacking energy: -491.400 Base-Backbone interact. energy: -1.649 local terms energy: -558.001271 where: bonds (distance) C4'-P energy: -112.955 bonds (distance) P-C4' energy: -136.761 flat angles C4'-P-C4' energy: -130.996 flat angles P-C4'-P energy: -85.440 tors. eta vs tors. theta energy: -91.848 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1263.997706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.997706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.282297 (E_RNA) where: Base-Base interactions energy: -765.998 where: short stacking energy: -396.909 Base-Backbone interact. energy: -0.570 local terms energy: -497.714146 where: bonds (distance) C4'-P energy: -104.890 bonds (distance) P-C4' energy: -132.875 flat angles C4'-P-C4' energy: -105.641 flat angles P-C4'-P energy: -82.968 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 0.285 (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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -3070.673431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.673431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.535067 (E_RNA) where: Base-Base interactions energy: -2189.620 where: short stacking energy: -902.243 Base-Backbone interact. energy: -4.588 local terms energy: -877.326948 where: bonds (distance) C4'-P energy: -146.224 bonds (distance) P-C4' energy: -169.398 flat angles C4'-P-C4' energy: -198.451 flat angles P-C4'-P energy: -119.208 tors. eta vs tors. theta energy: -244.046 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2921.750015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.750015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.477664 (E_RNA) where: Base-Base interactions energy: -2022.469 where: short stacking energy: -849.006 Base-Backbone interact. energy: -5.995 local terms energy: -894.013056 where: bonds (distance) C4'-P energy: -151.124 bonds (distance) P-C4' energy: -171.989 flat angles C4'-P-C4' energy: -197.293 flat angles P-C4'-P energy: -125.169 tors. eta vs tors. theta energy: -248.438 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2812.963506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.963506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.395385 (E_RNA) where: Base-Base interactions energy: -1951.570 where: short stacking energy: -827.732 Base-Backbone interact. energy: -3.500 local terms energy: -861.324737 where: bonds (distance) C4'-P energy: -148.391 bonds (distance) P-C4' energy: -166.154 flat angles C4'-P-C4' energy: -191.229 flat angles P-C4'-P energy: -110.435 tors. eta vs tors. theta energy: -245.116 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2641.625310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.625310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.331372 (E_RNA) where: Base-Base interactions energy: -1794.690 where: short stacking energy: -784.435 Base-Backbone interact. energy: -5.749 local terms energy: -841.893124 where: bonds (distance) C4'-P energy: -158.795 bonds (distance) P-C4' energy: -156.531 flat angles C4'-P-C4' energy: -189.050 flat angles P-C4'-P energy: -126.527 tors. eta vs tors. theta energy: -210.991 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2641.361297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.361297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.088832 (E_RNA) where: Base-Base interactions energy: -1877.508 where: short stacking energy: -770.348 Base-Backbone interact. energy: -1.574 local terms energy: -763.006873 where: bonds (distance) C4'-P energy: -132.776 bonds (distance) P-C4' energy: -132.400 flat angles C4'-P-C4' energy: -173.583 flat angles P-C4'-P energy: -107.173 tors. eta vs tors. theta energy: -217.076 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2304.126261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.126261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.275474 (E_RNA) where: Base-Base interactions energy: -1595.998 where: short stacking energy: -684.149 Base-Backbone interact. energy: -4.598 local terms energy: -703.679346 where: bonds (distance) C4'-P energy: -142.178 bonds (distance) P-C4' energy: -140.065 flat angles C4'-P-C4' energy: -159.145 flat angles P-C4'-P energy: -97.585 tors. eta vs tors. theta energy: -164.706 Dist. restrs. and SS energy: 0.149 (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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2156.389176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.389176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.796198 (E_RNA) where: Base-Base interactions energy: -1460.395 where: short stacking energy: -656.707 Base-Backbone interact. energy: -1.805 local terms energy: -695.596404 where: bonds (distance) C4'-P energy: -131.654 bonds (distance) P-C4' energy: -144.470 flat angles C4'-P-C4' energy: -167.365 flat angles P-C4'-P energy: -87.528 tors. eta vs tors. theta energy: -164.579 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1896.067634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.067634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.118933 (E_RNA) where: Base-Base interactions energy: -1258.764 where: short stacking energy: -553.440 Base-Backbone interact. energy: -2.337 local terms energy: -636.017747 where: bonds (distance) C4'-P energy: -149.591 bonds (distance) P-C4' energy: -124.952 flat angles C4'-P-C4' energy: -143.207 flat angles P-C4'-P energy: -95.971 tors. eta vs tors. theta energy: -122.296 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1672.531333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.531333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.289424 (E_RNA) where: Base-Base interactions energy: -1107.486 where: short stacking energy: -512.014 Base-Backbone interact. energy: -1.255 local terms energy: -564.548305 where: bonds (distance) C4'-P energy: -132.972 bonds (distance) P-C4' energy: -126.989 flat angles C4'-P-C4' energy: -124.759 flat angles P-C4'-P energy: -81.179 tors. eta vs tors. theta energy: -98.649 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1185.687849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.687849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.091250 (E_RNA) where: Base-Base interactions energy: -711.234 where: short stacking energy: -337.822 Base-Backbone interact. energy: 4.704 local terms energy: -479.561327 where: bonds (distance) C4'-P energy: -131.853 bonds (distance) P-C4' energy: -126.013 flat angles C4'-P-C4' energy: -115.869 flat angles P-C4'-P energy: -77.084 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.403 (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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -3055.181147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.181147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.613784 (E_RNA) where: Base-Base interactions energy: -2162.461 where: short stacking energy: -918.269 Base-Backbone interact. energy: -2.591 local terms energy: -890.561477 where: bonds (distance) C4'-P energy: -161.925 bonds (distance) P-C4' energy: -171.675 flat angles C4'-P-C4' energy: -187.827 flat angles P-C4'-P energy: -125.862 tors. eta vs tors. theta energy: -243.272 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2906.970619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.970619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.551505 (E_RNA) where: Base-Base interactions energy: -2010.350 where: short stacking energy: -848.204 Base-Backbone interact. energy: -5.086 local terms energy: -892.115083 where: bonds (distance) C4'-P energy: -147.124 bonds (distance) P-C4' energy: -176.183 flat angles C4'-P-C4' energy: -185.142 flat angles P-C4'-P energy: -136.502 tors. eta vs tors. theta energy: -247.164 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2760.050431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.050431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.575394 (E_RNA) where: Base-Base interactions energy: -1919.125 where: short stacking energy: -810.671 Base-Backbone interact. energy: -3.469 local terms energy: -840.981507 where: bonds (distance) C4'-P energy: -153.276 bonds (distance) P-C4' energy: -148.015 flat angles C4'-P-C4' energy: -184.120 flat angles P-C4'-P energy: -120.720 tors. eta vs tors. theta energy: -234.851 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2659.993733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.993733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.910307 (E_RNA) where: Base-Base interactions energy: -1853.794 where: short stacking energy: -794.269 Base-Backbone interact. energy: 2.349 local terms energy: -809.465484 where: bonds (distance) C4'-P energy: -131.239 bonds (distance) P-C4' energy: -166.760 flat angles C4'-P-C4' energy: -181.074 flat angles P-C4'-P energy: -111.596 tors. eta vs tors. theta energy: -218.797 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2610.435642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.435642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.845658 (E_RNA) where: Base-Base interactions energy: -1812.692 where: short stacking energy: -753.432 Base-Backbone interact. energy: -2.860 local terms energy: -795.293874 where: bonds (distance) C4'-P energy: -142.917 bonds (distance) P-C4' energy: -152.473 flat angles C4'-P-C4' energy: -165.575 flat angles P-C4'-P energy: -116.412 tors. eta vs tors. theta energy: -217.917 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2321.888594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.888594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.149049 (E_RNA) where: Base-Base interactions energy: -1572.072 where: short stacking energy: -678.307 Base-Backbone interact. energy: -2.459 local terms energy: -747.617657 where: bonds (distance) C4'-P energy: -145.297 bonds (distance) P-C4' energy: -154.471 flat angles C4'-P-C4' energy: -163.511 flat angles P-C4'-P energy: -107.437 tors. eta vs tors. theta energy: -176.902 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2157.287625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.287625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.060371 (E_RNA) where: Base-Base interactions energy: -1480.097 where: short stacking energy: -640.404 Base-Backbone interact. energy: 7.001 local terms energy: -684.963773 where: bonds (distance) C4'-P energy: -156.096 bonds (distance) P-C4' energy: -128.423 flat angles C4'-P-C4' energy: -138.009 flat angles P-C4'-P energy: -101.563 tors. eta vs tors. theta energy: -160.873 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1921.107524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.107524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.210284 (E_RNA) where: Base-Base interactions energy: -1284.080 where: short stacking energy: -543.647 Base-Backbone interact. energy: 4.201 local terms energy: -642.331603 where: bonds (distance) C4'-P energy: -155.753 bonds (distance) P-C4' energy: -159.648 flat angles C4'-P-C4' energy: -137.257 flat angles P-C4'-P energy: -75.996 tors. eta vs tors. theta energy: -113.677 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1593.849686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.849686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.748338 (E_RNA) where: Base-Base interactions energy: -1033.484 where: short stacking energy: -464.586 Base-Backbone interact. energy: 1.374 local terms energy: -562.638563 where: bonds (distance) C4'-P energy: -129.230 bonds (distance) P-C4' energy: -142.287 flat angles C4'-P-C4' energy: -141.781 flat angles P-C4'-P energy: -67.319 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1222.902946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.902946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.154579 (E_RNA) where: Base-Base interactions energy: -731.110 where: short stacking energy: -371.213 Base-Backbone interact. energy: 0.022 local terms energy: -493.067270 where: bonds (distance) C4'-P energy: -131.946 bonds (distance) P-C4' energy: -132.029 flat angles C4'-P-C4' energy: -112.804 flat angles P-C4'-P energy: -84.776 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 1.252 (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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -3088.627862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.627862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.143887 (E_RNA) where: Base-Base interactions energy: -2165.245 where: short stacking energy: -890.213 Base-Backbone interact. energy: 0.741 local terms energy: -924.639209 where: bonds (distance) C4'-P energy: -172.134 bonds (distance) P-C4' energy: -168.746 flat angles C4'-P-C4' energy: -191.866 flat angles P-C4'-P energy: -146.928 tors. eta vs tors. theta energy: -244.965 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2928.444345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.444345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.788098 (E_RNA) where: Base-Base interactions energy: -2056.082 where: short stacking energy: -871.843 Base-Backbone interact. energy: -2.435 local terms energy: -870.271480 where: bonds (distance) C4'-P energy: -162.641 bonds (distance) P-C4' energy: -152.093 flat angles C4'-P-C4' energy: -193.726 flat angles P-C4'-P energy: -115.018 tors. eta vs tors. theta energy: -246.794 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2803.124484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.124484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.417270 (E_RNA) where: Base-Base interactions energy: -1950.346 where: short stacking energy: -830.482 Base-Backbone interact. energy: -2.240 local terms energy: -854.830777 where: bonds (distance) C4'-P energy: -146.417 bonds (distance) P-C4' energy: -172.666 flat angles C4'-P-C4' energy: -164.325 flat angles P-C4'-P energy: -133.274 tors. eta vs tors. theta energy: -238.149 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2635.636117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.636117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.161745 (E_RNA) where: Base-Base interactions energy: -1823.320 where: short stacking energy: -802.379 Base-Backbone interact. energy: -2.334 local terms energy: -810.507633 where: bonds (distance) C4'-P energy: -144.185 bonds (distance) P-C4' energy: -151.276 flat angles C4'-P-C4' energy: -178.875 flat angles P-C4'-P energy: -120.135 tors. eta vs tors. theta energy: -216.036 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2578.339231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.339231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.717985 (E_RNA) where: Base-Base interactions energy: -1824.733 where: short stacking energy: -773.808 Base-Backbone interact. energy: -3.668 local terms energy: -750.316953 where: bonds (distance) C4'-P energy: -126.119 bonds (distance) P-C4' energy: -142.851 flat angles C4'-P-C4' energy: -164.608 flat angles P-C4'-P energy: -114.992 tors. eta vs tors. theta energy: -201.746 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2332.363898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.718130 (E_RNA) where: Base-Base interactions energy: -1632.341 where: short stacking energy: -707.701 Base-Backbone interact. energy: -2.720 local terms energy: -697.657410 where: bonds (distance) C4'-P energy: -116.302 bonds (distance) P-C4' energy: -133.093 flat angles C4'-P-C4' energy: -168.565 flat angles P-C4'-P energy: -104.480 tors. eta vs tors. theta energy: -175.218 Dist. restrs. and SS energy: 0.354 (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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2206.901701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.901701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.487099 (E_RNA) where: Base-Base interactions energy: -1511.559 where: short stacking energy: -657.245 Base-Backbone interact. energy: -0.482 local terms energy: -695.445600 where: bonds (distance) C4'-P energy: -145.687 bonds (distance) P-C4' energy: -143.462 flat angles C4'-P-C4' energy: -156.564 flat angles P-C4'-P energy: -87.783 tors. eta vs tors. theta energy: -161.950 Dist. restrs. and SS energy: 0.585 (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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1807.665473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.665473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.411015 (E_RNA) where: Base-Base interactions energy: -1198.715 where: short stacking energy: -537.806 Base-Backbone interact. energy: 0.046 local terms energy: -609.742280 where: bonds (distance) C4'-P energy: -106.988 bonds (distance) P-C4' energy: -152.109 flat angles C4'-P-C4' energy: -138.077 flat angles P-C4'-P energy: -102.954 tors. eta vs tors. theta energy: -109.613 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1546.998295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.998295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.854112 (E_RNA) where: Base-Base interactions energy: -1007.812 where: short stacking energy: -462.173 Base-Backbone interact. energy: 0.590 local terms energy: -541.632125 where: bonds (distance) C4'-P energy: -133.497 bonds (distance) P-C4' energy: -107.308 flat angles C4'-P-C4' energy: -129.581 flat angles P-C4'-P energy: -89.417 tors. eta vs tors. theta energy: -81.829 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1220.952943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.952943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.072250 (E_RNA) where: Base-Base interactions energy: -753.983 where: short stacking energy: -367.834 Base-Backbone interact. energy: 1.879 local terms energy: -469.968176 where: bonds (distance) C4'-P energy: -114.722 bonds (distance) P-C4' energy: -133.557 flat angles C4'-P-C4' energy: -124.964 flat angles P-C4'-P energy: -62.892 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -3065.275228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.275228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.875399 (E_RNA) where: Base-Base interactions energy: -2181.533 where: short stacking energy: -901.453 Base-Backbone interact. energy: 3.389 local terms energy: -887.731718 where: bonds (distance) C4'-P energy: -166.927 bonds (distance) P-C4' energy: -160.059 flat angles C4'-P-C4' energy: -180.732 flat angles P-C4'-P energy: -130.467 tors. eta vs tors. theta energy: -249.547 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2932.287445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.287445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.554960 (E_RNA) where: Base-Base interactions energy: -2055.516 where: short stacking energy: -876.015 Base-Backbone interact. energy: -2.507 local terms energy: -874.531588 where: bonds (distance) C4'-P energy: -171.677 bonds (distance) P-C4' energy: -164.655 flat angles C4'-P-C4' energy: -181.979 flat angles P-C4'-P energy: -115.660 tors. eta vs tors. theta energy: -240.561 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2799.276989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.276989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.586935 (E_RNA) where: Base-Base interactions energy: -1964.523 where: short stacking energy: -838.921 Base-Backbone interact. energy: -3.459 local terms energy: -834.604597 where: bonds (distance) C4'-P energy: -128.485 bonds (distance) P-C4' energy: -143.354 flat angles C4'-P-C4' energy: -194.894 flat angles P-C4'-P energy: -121.407 tors. eta vs tors. theta energy: -246.465 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2587.526450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.526450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.254106 (E_RNA) where: Base-Base interactions energy: -1789.763 where: short stacking energy: -806.994 Base-Backbone interact. energy: -4.352 local terms energy: -794.138730 where: bonds (distance) C4'-P energy: -144.201 bonds (distance) P-C4' energy: -130.209 flat angles C4'-P-C4' energy: -175.912 flat angles P-C4'-P energy: -126.488 tors. eta vs tors. theta energy: -217.328 Dist. restrs. and SS energy: 0.728 (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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2613.972430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.972430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.800752 (E_RNA) where: Base-Base interactions energy: -1836.533 where: short stacking energy: -779.910 Base-Backbone interact. energy: -4.665 local terms energy: -773.602805 where: bonds (distance) C4'-P energy: -134.246 bonds (distance) P-C4' energy: -153.574 flat angles C4'-P-C4' energy: -168.039 flat angles P-C4'-P energy: -108.460 tors. eta vs tors. theta energy: -209.284 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2354.502694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.502694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.862739 (E_RNA) where: Base-Base interactions energy: -1601.928 where: short stacking energy: -697.771 Base-Backbone interact. energy: -0.594 local terms energy: -752.340407 where: bonds (distance) C4'-P energy: -142.562 bonds (distance) P-C4' energy: -144.137 flat angles C4'-P-C4' energy: -168.578 flat angles P-C4'-P energy: -114.810 tors. eta vs tors. theta energy: -182.253 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2193.064622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.064622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.082732 (E_RNA) where: Base-Base interactions energy: -1492.894 where: short stacking energy: -654.573 Base-Backbone interact. energy: -2.678 local terms energy: -698.510796 where: bonds (distance) C4'-P energy: -134.846 bonds (distance) P-C4' energy: -130.695 flat angles C4'-P-C4' energy: -166.192 flat angles P-C4'-P energy: -100.639 tors. eta vs tors. theta energy: -166.139 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1797.981889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.981889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.398407 (E_RNA) where: Base-Base interactions energy: -1180.806 where: short stacking energy: -558.327 Base-Backbone interact. energy: 3.425 local terms energy: -621.017080 where: bonds (distance) C4'-P energy: -131.752 bonds (distance) P-C4' energy: -139.220 flat angles C4'-P-C4' energy: -144.823 flat angles P-C4'-P energy: -87.943 tors. eta vs tors. theta energy: -117.279 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1660.849990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.849990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.656297 (E_RNA) where: Base-Base interactions energy: -1084.573 where: short stacking energy: -495.947 Base-Backbone interact. energy: -0.661 local terms energy: -576.423007 where: bonds (distance) C4'-P energy: -105.321 bonds (distance) P-C4' energy: -120.312 flat angles C4'-P-C4' energy: -150.102 flat angles P-C4'-P energy: -105.385 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1189.330826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.330826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.164170 (E_RNA) where: Base-Base interactions energy: -669.792 where: short stacking energy: -316.257 Base-Backbone interact. energy: 7.169 local terms energy: -527.541690 where: bonds (distance) C4'-P energy: -131.102 bonds (distance) P-C4' energy: -141.190 flat angles C4'-P-C4' energy: -143.745 flat angles P-C4'-P energy: -80.125 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -3046.953471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.953471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.286039 (E_RNA) where: Base-Base interactions energy: -2175.950 where: short stacking energy: -890.464 Base-Backbone interact. energy: -2.708 local terms energy: -868.627839 where: bonds (distance) C4'-P energy: -155.099 bonds (distance) P-C4' energy: -161.149 flat angles C4'-P-C4' energy: -196.975 flat angles P-C4'-P energy: -127.397 tors. eta vs tors. theta energy: -228.006 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2929.831034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.831034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.260441 (E_RNA) where: Base-Base interactions energy: -2052.685 where: short stacking energy: -840.204 Base-Backbone interact. energy: -0.295 local terms energy: -877.280604 where: bonds (distance) C4'-P energy: -144.721 bonds (distance) P-C4' energy: -179.274 flat angles C4'-P-C4' energy: -179.652 flat angles P-C4'-P energy: -121.754 tors. eta vs tors. theta energy: -251.879 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2791.871827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.871827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.692736 (E_RNA) where: Base-Base interactions energy: -1985.491 where: short stacking energy: -852.580 Base-Backbone interact. energy: 0.220 local terms energy: -812.422046 where: bonds (distance) C4'-P energy: -149.895 bonds (distance) P-C4' energy: -134.878 flat angles C4'-P-C4' energy: -179.044 flat angles P-C4'-P energy: -110.104 tors. eta vs tors. theta energy: -238.502 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2697.459586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.459586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.982879 (E_RNA) where: Base-Base interactions energy: -1905.178 where: short stacking energy: -814.725 Base-Backbone interact. energy: -2.061 local terms energy: -790.743329 where: bonds (distance) C4'-P energy: -144.058 bonds (distance) P-C4' energy: -150.460 flat angles C4'-P-C4' energy: -166.979 flat angles P-C4'-P energy: -101.931 tors. eta vs tors. theta energy: -227.316 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2490.922557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.922557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.797446 (E_RNA) where: Base-Base interactions energy: -1762.063 where: short stacking energy: -801.330 Base-Backbone interact. energy: -4.739 local terms energy: -724.995449 where: bonds (distance) C4'-P energy: -120.186 bonds (distance) P-C4' energy: -130.472 flat angles C4'-P-C4' energy: -154.669 flat angles P-C4'-P energy: -113.423 tors. eta vs tors. theta energy: -206.246 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2391.379278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.379278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.727323 (E_RNA) where: Base-Base interactions energy: -1662.275 where: short stacking energy: -690.976 Base-Backbone interact. energy: -3.093 local terms energy: -726.358951 where: bonds (distance) C4'-P energy: -149.267 bonds (distance) P-C4' energy: -143.827 flat angles C4'-P-C4' energy: -149.973 flat angles P-C4'-P energy: -103.972 tors. eta vs tors. theta energy: -179.320 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2161.784346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.784346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.477167 (E_RNA) where: Base-Base interactions energy: -1465.617 where: short stacking energy: -651.137 Base-Backbone interact. energy: 1.485 local terms energy: -698.344993 where: bonds (distance) C4'-P energy: -127.362 bonds (distance) P-C4' energy: -135.512 flat angles C4'-P-C4' energy: -160.994 flat angles P-C4'-P energy: -91.885 tors. eta vs tors. theta energy: -182.592 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1876.334253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.334253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.088692 (E_RNA) where: Base-Base interactions energy: -1258.473 where: short stacking energy: -574.540 Base-Backbone interact. energy: -0.779 local terms energy: -617.836175 where: bonds (distance) C4'-P energy: -145.814 bonds (distance) P-C4' energy: -135.498 flat angles C4'-P-C4' energy: -133.231 flat angles P-C4'-P energy: -80.408 tors. eta vs tors. theta energy: -122.885 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1667.516788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.516788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.478976 (E_RNA) where: Base-Base interactions energy: -1114.200 where: short stacking energy: -506.736 Base-Backbone interact. energy: -3.988 local terms energy: -551.290947 where: bonds (distance) C4'-P energy: -105.182 bonds (distance) P-C4' energy: -125.696 flat angles C4'-P-C4' energy: -141.803 flat angles P-C4'-P energy: -84.407 tors. eta vs tors. theta energy: -94.203 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1194.530270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.530270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.389513 (E_RNA) where: Base-Base interactions energy: -701.927 where: short stacking energy: -357.763 Base-Backbone interact. energy: 0.973 local terms energy: -494.435646 where: bonds (distance) C4'-P energy: -118.732 bonds (distance) P-C4' energy: -137.157 flat angles C4'-P-C4' energy: -112.968 flat angles P-C4'-P energy: -73.903 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.859 (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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -3056.297050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.297050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.841061 (E_RNA) where: Base-Base interactions energy: -2139.854 where: short stacking energy: -879.145 Base-Backbone interact. energy: -2.586 local terms energy: -914.401135 where: bonds (distance) C4'-P energy: -166.032 bonds (distance) P-C4' energy: -180.894 flat angles C4'-P-C4' energy: -194.724 flat angles P-C4'-P energy: -127.172 tors. eta vs tors. theta energy: -245.579 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2930.325892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.325892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.223332 (E_RNA) where: Base-Base interactions energy: -2063.267 where: short stacking energy: -872.402 Base-Backbone interact. energy: 7.021 local terms energy: -874.977219 where: bonds (distance) C4'-P energy: -168.775 bonds (distance) P-C4' energy: -157.524 flat angles C4'-P-C4' energy: -186.307 flat angles P-C4'-P energy: -124.320 tors. eta vs tors. theta energy: -238.051 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2852.509833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.509833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.635523 (E_RNA) where: Base-Base interactions energy: -1988.462 where: short stacking energy: -839.148 Base-Backbone interact. energy: -3.391 local terms energy: -863.783237 where: bonds (distance) C4'-P energy: -170.310 bonds (distance) P-C4' energy: -142.952 flat angles C4'-P-C4' energy: -184.819 flat angles P-C4'-P energy: -120.324 tors. eta vs tors. theta energy: -245.379 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2742.914509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.914509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.202802 (E_RNA) where: Base-Base interactions energy: -1934.115 where: short stacking energy: -831.379 Base-Backbone interact. energy: -2.792 local terms energy: -806.295931 where: bonds (distance) C4'-P energy: -133.643 bonds (distance) P-C4' energy: -159.770 flat angles C4'-P-C4' energy: -161.566 flat angles P-C4'-P energy: -111.381 tors. eta vs tors. theta energy: -239.936 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2473.713520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.713520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.397315 (E_RNA) where: Base-Base interactions energy: -1728.157 where: short stacking energy: -751.199 Base-Backbone interact. energy: -2.614 local terms energy: -743.626272 where: bonds (distance) C4'-P energy: -151.056 bonds (distance) P-C4' energy: -156.490 flat angles C4'-P-C4' energy: -150.769 flat angles P-C4'-P energy: -105.027 tors. eta vs tors. theta energy: -180.284 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2338.410064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.410064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.969015 (E_RNA) where: Base-Base interactions energy: -1598.019 where: short stacking energy: -693.841 Base-Backbone interact. energy: -3.002 local terms energy: -737.947932 where: bonds (distance) C4'-P energy: -144.999 bonds (distance) P-C4' energy: -141.926 flat angles C4'-P-C4' energy: -166.974 flat angles P-C4'-P energy: -106.162 tors. eta vs tors. theta energy: -177.886 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2208.738994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.738994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.753680 (E_RNA) where: Base-Base interactions energy: -1524.407 where: short stacking energy: -624.926 Base-Backbone interact. energy: -0.772 local terms energy: -684.574141 where: bonds (distance) C4'-P energy: -130.715 bonds (distance) P-C4' energy: -141.548 flat angles C4'-P-C4' energy: -144.060 flat angles P-C4'-P energy: -97.877 tors. eta vs tors. theta energy: -170.373 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1849.395393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.395393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.933272 (E_RNA) where: Base-Base interactions energy: -1227.022 where: short stacking energy: -551.358 Base-Backbone interact. energy: 0.746 local terms energy: -623.656452 where: bonds (distance) C4'-P energy: -139.501 bonds (distance) P-C4' energy: -145.324 flat angles C4'-P-C4' energy: -134.972 flat angles P-C4'-P energy: -97.103 tors. eta vs tors. theta energy: -106.756 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1702.480593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.480593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.520945 (E_RNA) where: Base-Base interactions energy: -1191.140 where: short stacking energy: -498.074 Base-Backbone interact. energy: -3.098 local terms energy: -509.283334 where: bonds (distance) C4'-P energy: -125.777 bonds (distance) P-C4' energy: -114.510 flat angles C4'-P-C4' energy: -119.413 flat angles P-C4'-P energy: -71.271 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1218.614459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.614459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.743058 (E_RNA) where: Base-Base interactions energy: -729.795 where: short stacking energy: -376.527 Base-Backbone interact. energy: -2.227 local terms energy: -487.720575 where: bonds (distance) C4'-P energy: -131.979 bonds (distance) P-C4' energy: -137.498 flat angles C4'-P-C4' energy: -88.866 flat angles P-C4'-P energy: -87.688 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -3078.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.980661 (E_RNA) where: Base-Base interactions energy: -2204.171 where: short stacking energy: -918.387 Base-Backbone interact. energy: -0.669 local terms energy: -874.140559 where: bonds (distance) C4'-P energy: -151.116 bonds (distance) P-C4' energy: -163.313 flat angles C4'-P-C4' energy: -195.789 flat angles P-C4'-P energy: -123.122 tors. eta vs tors. theta energy: -240.801 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2937.258796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.258796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.764013 (E_RNA) where: Base-Base interactions energy: -2063.029 where: short stacking energy: -858.575 Base-Backbone interact. energy: 1.029 local terms energy: -875.763252 where: bonds (distance) C4'-P energy: -152.561 bonds (distance) P-C4' energy: -163.102 flat angles C4'-P-C4' energy: -194.352 flat angles P-C4'-P energy: -126.686 tors. eta vs tors. theta energy: -239.063 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2791.549434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.549434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.907454 (E_RNA) where: Base-Base interactions energy: -1960.290 where: short stacking energy: -852.348 Base-Backbone interact. energy: 0.291 local terms energy: -836.908170 where: bonds (distance) C4'-P energy: -146.265 bonds (distance) P-C4' energy: -165.354 flat angles C4'-P-C4' energy: -184.028 flat angles P-C4'-P energy: -112.728 tors. eta vs tors. theta energy: -228.534 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2740.016544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.016544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.306725 (E_RNA) where: Base-Base interactions energy: -1923.645 where: short stacking energy: -816.751 Base-Backbone interact. energy: -2.535 local terms energy: -814.126893 where: bonds (distance) C4'-P energy: -147.697 bonds (distance) P-C4' energy: -134.568 flat angles C4'-P-C4' energy: -168.539 flat angles P-C4'-P energy: -129.211 tors. eta vs tors. theta energy: -234.112 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2488.551573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.551573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.197297 (E_RNA) where: Base-Base interactions energy: -1719.545 where: short stacking energy: -756.387 Base-Backbone interact. energy: 5.870 local terms energy: -775.522676 where: bonds (distance) C4'-P energy: -143.452 bonds (distance) P-C4' energy: -156.183 flat angles C4'-P-C4' energy: -175.830 flat angles P-C4'-P energy: -98.966 tors. eta vs tors. theta energy: -201.091 Dist. restrs. and SS energy: 0.646 (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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2356.023401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.023401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.458958 (E_RNA) where: Base-Base interactions energy: -1664.786 where: short stacking energy: -725.448 Base-Backbone interact. energy: -3.579 local terms energy: -688.093477 where: bonds (distance) C4'-P energy: -127.467 bonds (distance) P-C4' energy: -148.457 flat angles C4'-P-C4' energy: -146.493 flat angles P-C4'-P energy: -86.369 tors. eta vs tors. theta energy: -179.307 Dist. restrs. and SS energy: 0.436 (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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2185.777720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.777720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.238937 (E_RNA) where: Base-Base interactions energy: -1491.844 where: short stacking energy: -630.569 Base-Backbone interact. energy: -2.903 local terms energy: -691.491781 where: bonds (distance) C4'-P energy: -145.326 bonds (distance) P-C4' energy: -146.376 flat angles C4'-P-C4' energy: -143.478 flat angles P-C4'-P energy: -102.450 tors. eta vs tors. theta energy: -153.862 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1957.882417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.882417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.972725 (E_RNA) where: Base-Base interactions energy: -1290.972 where: short stacking energy: -585.818 Base-Backbone interact. energy: -1.047 local terms energy: -666.953150 where: bonds (distance) C4'-P energy: -142.754 bonds (distance) P-C4' energy: -128.899 flat angles C4'-P-C4' energy: -158.007 flat angles P-C4'-P energy: -96.187 tors. eta vs tors. theta energy: -141.105 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1793.840287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.840287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.891842 (E_RNA) where: Base-Base interactions energy: -1177.584 where: short stacking energy: -532.048 Base-Backbone interact. energy: -1.675 local terms energy: -615.632585 where: bonds (distance) C4'-P energy: -144.568 bonds (distance) P-C4' energy: -134.623 flat angles C4'-P-C4' energy: -136.834 flat angles P-C4'-P energy: -93.959 tors. eta vs tors. theta energy: -105.649 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1225.021215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.021215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.992623 (E_RNA) where: Base-Base interactions energy: -726.976 where: short stacking energy: -326.502 Base-Backbone interact. energy: 0.771 local terms energy: -499.787810 where: bonds (distance) C4'-P energy: -130.016 bonds (distance) P-C4' energy: -137.442 flat angles C4'-P-C4' energy: -125.825 flat angles P-C4'-P energy: -79.517 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -3055.260375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.260375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.638411 (E_RNA) where: Base-Base interactions energy: -2147.154 where: short stacking energy: -899.710 Base-Backbone interact. energy: -1.901 local terms energy: -906.583318 where: bonds (distance) C4'-P energy: -167.869 bonds (distance) P-C4' energy: -175.917 flat angles C4'-P-C4' energy: -193.572 flat angles P-C4'-P energy: -121.824 tors. eta vs tors. theta energy: -247.401 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2960.006803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.006803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.669275 (E_RNA) where: Base-Base interactions energy: -2073.548 where: short stacking energy: -871.182 Base-Backbone interact. energy: -0.162 local terms energy: -886.959675 where: bonds (distance) C4'-P energy: -158.094 bonds (distance) P-C4' energy: -166.043 flat angles C4'-P-C4' energy: -194.874 flat angles P-C4'-P energy: -116.509 tors. eta vs tors. theta energy: -251.440 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2796.369187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.369187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.776605 (E_RNA) where: Base-Base interactions energy: -1939.017 where: short stacking energy: -827.071 Base-Backbone interact. energy: -4.674 local terms energy: -855.084809 where: bonds (distance) C4'-P energy: -156.980 bonds (distance) P-C4' energy: -168.561 flat angles C4'-P-C4' energy: -175.927 flat angles P-C4'-P energy: -120.952 tors. eta vs tors. theta energy: -232.665 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2724.018758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.018758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.817919 (E_RNA) where: Base-Base interactions energy: -1904.491 where: short stacking energy: -788.683 Base-Backbone interact. energy: -2.836 local terms energy: -817.490509 where: bonds (distance) C4'-P energy: -162.997 bonds (distance) P-C4' energy: -144.587 flat angles C4'-P-C4' energy: -178.430 flat angles P-C4'-P energy: -113.795 tors. eta vs tors. theta energy: -217.682 Dist. restrs. and SS energy: 0.799 (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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2517.429490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.429490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.705367 (E_RNA) where: Base-Base interactions energy: -1739.836 where: short stacking energy: -773.986 Base-Backbone interact. energy: -0.771 local terms energy: -777.098488 where: bonds (distance) C4'-P energy: -144.183 bonds (distance) P-C4' energy: -144.859 flat angles C4'-P-C4' energy: -171.199 flat angles P-C4'-P energy: -115.378 tors. eta vs tors. theta energy: -201.479 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2384.679914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.679914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.005005 (E_RNA) where: Base-Base interactions energy: -1628.968 where: short stacking energy: -710.272 Base-Backbone interact. energy: -3.853 local terms energy: -752.183709 where: bonds (distance) C4'-P energy: -148.651 bonds (distance) P-C4' energy: -151.249 flat angles C4'-P-C4' energy: -153.442 flat angles P-C4'-P energy: -104.074 tors. eta vs tors. theta energy: -194.768 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2208.714253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.714253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.689964 (E_RNA) where: Base-Base interactions energy: -1543.220 where: short stacking energy: -662.082 Base-Backbone interact. energy: 1.372 local terms energy: -667.841314 where: bonds (distance) C4'-P energy: -119.849 bonds (distance) P-C4' energy: -143.887 flat angles C4'-P-C4' energy: -161.856 flat angles P-C4'-P energy: -79.841 tors. eta vs tors. theta energy: -162.409 Dist. restrs. and SS energy: 0.976 (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: 252 Temperature: 1.250000 Total energy: -1880.721432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.721432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.283149 (E_RNA) where: Base-Base interactions energy: -1248.001 where: short stacking energy: -550.522 Base-Backbone interact. energy: -3.995 local terms energy: -629.287095 where: bonds (distance) C4'-P energy: -144.275 bonds (distance) P-C4' energy: -138.634 flat angles C4'-P-C4' energy: -148.372 flat angles P-C4'-P energy: -85.892 tors. eta vs tors. theta energy: -112.114 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1748.538524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.538524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.469517 (E_RNA) where: Base-Base interactions energy: -1165.129 where: short stacking energy: -510.347 Base-Backbone interact. energy: 6.335 local terms energy: -590.675431 where: bonds (distance) C4'-P energy: -111.905 bonds (distance) P-C4' energy: -159.260 flat angles C4'-P-C4' energy: -137.246 flat angles P-C4'-P energy: -83.236 tors. eta vs tors. theta energy: -99.028 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1263.622880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.622880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.995307 (E_RNA) where: Base-Base interactions energy: -745.580 where: short stacking energy: -361.468 Base-Backbone interact. energy: 1.414 local terms energy: -519.829395 where: bonds (distance) C4'-P energy: -123.885 bonds (distance) P-C4' energy: -145.865 flat angles C4'-P-C4' energy: -116.286 flat angles P-C4'-P energy: -78.889 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.372 (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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -3035.580163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.580163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.451053 (E_RNA) where: Base-Base interactions energy: -2149.167 where: short stacking energy: -909.434 Base-Backbone interact. energy: -1.014 local terms energy: -886.270130 where: bonds (distance) C4'-P energy: -163.222 bonds (distance) P-C4' energy: -168.281 flat angles C4'-P-C4' energy: -184.183 flat angles P-C4'-P energy: -126.597 tors. eta vs tors. theta energy: -243.987 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2991.597258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.597258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.549467 (E_RNA) where: Base-Base interactions energy: -2105.371 where: short stacking energy: -884.581 Base-Backbone interact. energy: -3.926 local terms energy: -883.253196 where: bonds (distance) C4'-P energy: -170.972 bonds (distance) P-C4' energy: -161.500 flat angles C4'-P-C4' energy: -178.240 flat angles P-C4'-P energy: -124.024 tors. eta vs tors. theta energy: -248.518 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2808.897088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.897088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.891865 (E_RNA) where: Base-Base interactions energy: -1931.064 where: short stacking energy: -841.948 Base-Backbone interact. energy: -6.659 local terms energy: -874.168989 where: bonds (distance) C4'-P energy: -143.632 bonds (distance) P-C4' energy: -159.604 flat angles C4'-P-C4' energy: -192.032 flat angles P-C4'-P energy: -139.932 tors. eta vs tors. theta energy: -238.969 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2776.230558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.230558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.106968 (E_RNA) where: Base-Base interactions energy: -1943.864 where: short stacking energy: -783.530 Base-Backbone interact. energy: -4.026 local terms energy: -829.216773 where: bonds (distance) C4'-P energy: -168.186 bonds (distance) P-C4' energy: -153.234 flat angles C4'-P-C4' energy: -170.860 flat angles P-C4'-P energy: -114.925 tors. eta vs tors. theta energy: -222.012 Dist. restrs. and SS energy: 0.876 (S_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: 253 Temperature: 1.100000 Total energy: -2484.497218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.497218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.173325 (E_RNA) where: Base-Base interactions energy: -1737.756 where: short stacking energy: -750.308 Base-Backbone interact. energy: -0.077 local terms energy: -747.340264 where: bonds (distance) C4'-P energy: -149.658 bonds (distance) P-C4' energy: -156.163 flat angles C4'-P-C4' energy: -154.970 flat angles P-C4'-P energy: -100.738 tors. eta vs tors. theta energy: -185.812 Dist. restrs. and SS energy: 0.676 (S_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: 253 Temperature: 1.150000 Total energy: -2372.529304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.529304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.357554 (E_RNA) where: Base-Base interactions energy: -1634.995 where: short stacking energy: -710.021 Base-Backbone interact. energy: -1.660 local terms energy: -736.703107 where: bonds (distance) C4'-P energy: -149.877 bonds (distance) P-C4' energy: -150.605 flat angles C4'-P-C4' energy: -161.786 flat angles P-C4'-P energy: -99.790 tors. eta vs tors. theta energy: -174.646 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2129.040194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.040194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.832603 (E_RNA) where: Base-Base interactions energy: -1464.036 where: short stacking energy: -608.564 Base-Backbone interact. energy: -0.607 local terms energy: -665.189691 where: bonds (distance) C4'-P energy: -119.503 bonds (distance) P-C4' energy: -133.821 flat angles C4'-P-C4' energy: -143.228 flat angles P-C4'-P energy: -105.074 tors. eta vs tors. theta energy: -163.564 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1922.708519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.708519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.965947 (E_RNA) where: Base-Base interactions energy: -1271.835 where: short stacking energy: -545.143 Base-Backbone interact. energy: -0.794 local terms energy: -650.337078 where: bonds (distance) C4'-P energy: -144.371 bonds (distance) P-C4' energy: -131.428 flat angles C4'-P-C4' energy: -155.634 flat angles P-C4'-P energy: -99.745 tors. eta vs tors. theta energy: -119.159 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1659.483117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.483117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.955406 (E_RNA) where: Base-Base interactions energy: -1083.702 where: short stacking energy: -437.866 Base-Backbone interact. energy: 0.728 local terms energy: -576.981296 where: bonds (distance) C4'-P energy: -137.900 bonds (distance) P-C4' energy: -138.170 flat angles C4'-P-C4' energy: -139.181 flat angles P-C4'-P energy: -83.483 tors. eta vs tors. theta energy: -78.247 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1228.376904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.376904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.496741 (E_RNA) where: Base-Base interactions energy: -692.234 where: short stacking energy: -306.467 Base-Backbone interact. energy: -0.181 local terms energy: -537.081743 where: bonds (distance) C4'-P energy: -137.145 bonds (distance) P-C4' energy: -142.204 flat angles C4'-P-C4' energy: -126.872 flat angles P-C4'-P energy: -88.427 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 1.120 (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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -3083.013982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.013982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.258347 (E_RNA) where: Base-Base interactions energy: -2184.040 where: short stacking energy: -913.339 Base-Backbone interact. energy: -2.181 local terms energy: -897.037350 where: bonds (distance) C4'-P energy: -174.926 bonds (distance) P-C4' energy: -158.458 flat angles C4'-P-C4' energy: -194.764 flat angles P-C4'-P energy: -121.045 tors. eta vs tors. theta energy: -247.844 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2935.997259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.997259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.325704 (E_RNA) where: Base-Base interactions energy: -2062.393 where: short stacking energy: -856.843 Base-Backbone interact. energy: 1.667 local terms energy: -875.600133 where: bonds (distance) C4'-P energy: -150.699 bonds (distance) P-C4' energy: -160.457 flat angles C4'-P-C4' energy: -189.437 flat angles P-C4'-P energy: -130.076 tors. eta vs tors. theta energy: -244.931 Dist. restrs. and SS energy: 0.328 (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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2803.194774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.194774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.527955 (E_RNA) where: Base-Base interactions energy: -1960.225 where: short stacking energy: -815.054 Base-Backbone interact. energy: -1.213 local terms energy: -843.090315 where: bonds (distance) C4'-P energy: -168.225 bonds (distance) P-C4' energy: -157.360 flat angles C4'-P-C4' energy: -167.013 flat angles P-C4'-P energy: -121.703 tors. eta vs tors. theta energy: -228.790 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2746.833279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.833279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.657896 (E_RNA) where: Base-Base interactions energy: -1934.868 where: short stacking energy: -813.320 Base-Backbone interact. energy: -0.048 local terms energy: -814.742505 where: bonds (distance) C4'-P energy: -142.099 bonds (distance) P-C4' energy: -153.526 flat angles C4'-P-C4' energy: -185.072 flat angles P-C4'-P energy: -110.101 tors. eta vs tors. theta energy: -223.945 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2543.415282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.415282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.376592 (E_RNA) where: Base-Base interactions energy: -1774.995 where: short stacking energy: -750.626 Base-Backbone interact. energy: 0.088 local terms energy: -769.470171 where: bonds (distance) C4'-P energy: -119.239 bonds (distance) P-C4' energy: -153.008 flat angles C4'-P-C4' energy: -173.400 flat angles P-C4'-P energy: -108.152 tors. eta vs tors. theta energy: -215.672 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2345.812539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.812539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.755461 (E_RNA) where: Base-Base interactions energy: -1621.038 where: short stacking energy: -727.128 Base-Backbone interact. energy: -1.667 local terms energy: -724.049770 where: bonds (distance) C4'-P energy: -125.952 bonds (distance) P-C4' energy: -171.352 flat angles C4'-P-C4' energy: -164.673 flat angles P-C4'-P energy: -92.171 tors. eta vs tors. theta energy: -169.902 Dist. restrs. and SS energy: 0.943 (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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2143.846599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.846599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.503750 (E_RNA) where: Base-Base interactions energy: -1471.607 where: short stacking energy: -629.524 Base-Backbone interact. energy: 4.272 local terms energy: -677.168598 where: bonds (distance) C4'-P energy: -130.056 bonds (distance) P-C4' energy: -143.694 flat angles C4'-P-C4' energy: -134.802 flat angles P-C4'-P energy: -100.476 tors. eta vs tors. theta energy: -168.140 Dist. restrs. and SS energy: 0.657 (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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1999.130269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.130269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.307066 (E_RNA) where: Base-Base interactions energy: -1316.804 where: short stacking energy: -593.481 Base-Backbone interact. energy: -3.706 local terms energy: -679.797323 where: bonds (distance) C4'-P energy: -119.215 bonds (distance) P-C4' energy: -124.042 flat angles C4'-P-C4' energy: -164.754 flat angles P-C4'-P energy: -115.660 tors. eta vs tors. theta energy: -156.126 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1646.472062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.472062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.305148 (E_RNA) where: Base-Base interactions energy: -1094.925 where: short stacking energy: -459.484 Base-Backbone interact. energy: 0.461 local terms energy: -552.841158 where: bonds (distance) C4'-P energy: -107.939 bonds (distance) P-C4' energy: -139.876 flat angles C4'-P-C4' energy: -130.488 flat angles P-C4'-P energy: -83.870 tors. eta vs tors. theta energy: -90.668 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1261.398023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.398023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.195666 (E_RNA) where: Base-Base interactions energy: -737.912 where: short stacking energy: -346.508 Base-Backbone interact. energy: 2.576 local terms energy: -526.859318 where: bonds (distance) C4'-P energy: -115.292 bonds (distance) P-C4' energy: -133.900 flat angles C4'-P-C4' energy: -137.219 flat angles P-C4'-P energy: -84.552 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 0.798 (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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -3043.239131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.239131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.699131 (E_RNA) where: Base-Base interactions energy: -2119.114 where: short stacking energy: -861.924 Base-Backbone interact. energy: -4.229 local terms energy: -920.356915 where: bonds (distance) C4'-P energy: -151.415 bonds (distance) P-C4' energy: -180.855 flat angles C4'-P-C4' energy: -201.665 flat angles P-C4'-P energy: -142.044 tors. eta vs tors. theta energy: -244.377 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2969.167266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.167266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.820282 (E_RNA) where: Base-Base interactions energy: -2063.028 where: short stacking energy: -850.066 Base-Backbone interact. energy: -2.631 local terms energy: -904.161092 where: bonds (distance) C4'-P energy: -170.091 bonds (distance) P-C4' energy: -159.428 flat angles C4'-P-C4' energy: -195.110 flat angles P-C4'-P energy: -130.439 tors. eta vs tors. theta energy: -249.093 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2835.190451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.190451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.434076 (E_RNA) where: Base-Base interactions energy: -2018.473 where: short stacking energy: -841.578 Base-Backbone interact. energy: -2.655 local terms energy: -814.306075 where: bonds (distance) C4'-P energy: -145.927 bonds (distance) P-C4' energy: -133.978 flat angles C4'-P-C4' energy: -179.147 flat angles P-C4'-P energy: -118.078 tors. eta vs tors. theta energy: -237.175 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2719.078119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.078119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.412565 (E_RNA) where: Base-Base interactions energy: -1884.569 where: short stacking energy: -817.547 Base-Backbone interact. energy: -3.769 local terms energy: -836.074072 where: bonds (distance) C4'-P energy: -151.260 bonds (distance) P-C4' energy: -167.081 flat angles C4'-P-C4' energy: -161.484 flat angles P-C4'-P energy: -117.639 tors. eta vs tors. theta energy: -238.610 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2487.051278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.051278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.201289 (E_RNA) where: Base-Base interactions energy: -1736.832 where: short stacking energy: -734.204 Base-Backbone interact. energy: -4.750 local terms energy: -745.618978 where: bonds (distance) C4'-P energy: -137.239 bonds (distance) P-C4' energy: -146.543 flat angles C4'-P-C4' energy: -164.665 flat angles P-C4'-P energy: -111.300 tors. eta vs tors. theta energy: -185.872 Dist. restrs. and SS energy: 0.150 (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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2276.345981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.345981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.314353 (E_RNA) where: Base-Base interactions energy: -1575.192 where: short stacking energy: -664.257 Base-Backbone interact. energy: 3.045 local terms energy: -705.167403 where: bonds (distance) C4'-P energy: -122.802 bonds (distance) P-C4' energy: -150.410 flat angles C4'-P-C4' energy: -156.912 flat angles P-C4'-P energy: -112.822 tors. eta vs tors. theta energy: -162.221 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2174.910272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.910272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.150891 (E_RNA) where: Base-Base interactions energy: -1484.336 where: short stacking energy: -669.810 Base-Backbone interact. energy: -2.208 local terms energy: -689.606995 where: bonds (distance) C4'-P energy: -128.209 bonds (distance) P-C4' energy: -136.275 flat angles C4'-P-C4' energy: -144.563 flat angles P-C4'-P energy: -113.659 tors. eta vs tors. theta energy: -166.901 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1975.280060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.280060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.233014 (E_RNA) where: Base-Base interactions energy: -1321.503 where: short stacking energy: -586.603 Base-Backbone interact. energy: -0.716 local terms energy: -654.014178 where: bonds (distance) C4'-P energy: -135.921 bonds (distance) P-C4' energy: -142.942 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -95.345 tors. eta vs tors. theta energy: -143.356 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1655.084878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.084878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.573461 (E_RNA) where: Base-Base interactions energy: -1078.424 where: short stacking energy: -464.127 Base-Backbone interact. energy: 4.532 local terms energy: -581.681819 where: bonds (distance) C4'-P energy: -137.453 bonds (distance) P-C4' energy: -152.291 flat angles C4'-P-C4' energy: -134.554 flat angles P-C4'-P energy: -69.938 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1244.453663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.453663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.532011 (E_RNA) where: Base-Base interactions energy: -723.146 where: short stacking energy: -337.555 Base-Backbone interact. energy: -1.595 local terms energy: -520.790904 where: bonds (distance) C4'-P energy: -114.768 bonds (distance) P-C4' energy: -160.790 flat angles C4'-P-C4' energy: -131.403 flat angles P-C4'-P energy: -78.163 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -3048.469919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.469919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.090986 (E_RNA) where: Base-Base interactions energy: -2155.487 where: short stacking energy: -883.269 Base-Backbone interact. energy: 3.372 local terms energy: -896.975808 where: bonds (distance) C4'-P energy: -172.995 bonds (distance) P-C4' energy: -167.205 flat angles C4'-P-C4' energy: -189.153 flat angles P-C4'-P energy: -133.898 tors. eta vs tors. theta energy: -233.725 Dist. restrs. and SS energy: 0.621 (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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2941.078664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.078664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.441197 (E_RNA) where: Base-Base interactions energy: -2055.325 where: short stacking energy: -882.731 Base-Backbone interact. energy: -3.669 local terms energy: -882.446760 where: bonds (distance) C4'-P energy: -151.981 bonds (distance) P-C4' energy: -172.759 flat angles C4'-P-C4' energy: -177.732 flat angles P-C4'-P energy: -125.522 tors. eta vs tors. theta energy: -254.453 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2855.877060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.877060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.696636 (E_RNA) where: Base-Base interactions energy: -2002.406 where: short stacking energy: -861.323 Base-Backbone interact. energy: -4.360 local terms energy: -849.930230 where: bonds (distance) C4'-P energy: -154.264 bonds (distance) P-C4' energy: -154.380 flat angles C4'-P-C4' energy: -177.212 flat angles P-C4'-P energy: -123.588 tors. eta vs tors. theta energy: -240.486 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2721.190353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.190353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.844354 (E_RNA) where: Base-Base interactions energy: -1883.270 where: short stacking energy: -807.369 Base-Backbone interact. energy: -1.481 local terms energy: -840.092817 where: bonds (distance) C4'-P energy: -134.471 bonds (distance) P-C4' energy: -154.940 flat angles C4'-P-C4' energy: -175.872 flat angles P-C4'-P energy: -129.271 tors. eta vs tors. theta energy: -245.538 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2476.041477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.041477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.812213 (E_RNA) where: Base-Base interactions energy: -1721.557 where: short stacking energy: -742.862 Base-Backbone interact. energy: -2.090 local terms energy: -753.164731 where: bonds (distance) C4'-P energy: -138.767 bonds (distance) P-C4' energy: -149.667 flat angles C4'-P-C4' energy: -174.711 flat angles P-C4'-P energy: -105.286 tors. eta vs tors. theta energy: -184.735 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2291.345326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.345326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.839598 (E_RNA) where: Base-Base interactions energy: -1560.571 where: short stacking energy: -689.965 Base-Backbone interact. energy: 1.694 local terms energy: -732.962004 where: bonds (distance) C4'-P energy: -153.491 bonds (distance) P-C4' energy: -158.371 flat angles C4'-P-C4' energy: -154.044 flat angles P-C4'-P energy: -98.088 tors. eta vs tors. theta energy: -168.968 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2204.308028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.308028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.112868 (E_RNA) where: Base-Base interactions energy: -1506.431 where: short stacking energy: -633.945 Base-Backbone interact. energy: -0.332 local terms energy: -698.349380 where: bonds (distance) C4'-P energy: -131.945 bonds (distance) P-C4' energy: -136.178 flat angles C4'-P-C4' energy: -168.680 flat angles P-C4'-P energy: -97.389 tors. eta vs tors. theta energy: -164.158 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1909.394775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.394775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.808577 (E_RNA) where: Base-Base interactions energy: -1281.174 where: short stacking energy: -567.056 Base-Backbone interact. energy: 2.015 local terms energy: -630.649439 where: bonds (distance) C4'-P energy: -131.940 bonds (distance) P-C4' energy: -124.607 flat angles C4'-P-C4' energy: -145.624 flat angles P-C4'-P energy: -106.347 tors. eta vs tors. theta energy: -122.131 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1698.538766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.538766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.370828 (E_RNA) where: Base-Base interactions energy: -1099.980 where: short stacking energy: -506.851 Base-Backbone interact. energy: -2.869 local terms energy: -596.522065 where: bonds (distance) C4'-P energy: -141.431 bonds (distance) P-C4' energy: -132.092 flat angles C4'-P-C4' energy: -144.439 flat angles P-C4'-P energy: -86.649 tors. eta vs tors. theta energy: -91.911 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1223.908630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.908630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.563854 (E_RNA) where: Base-Base interactions energy: -721.980 where: short stacking energy: -353.099 Base-Backbone interact. energy: -3.280 local terms energy: -500.303348 where: bonds (distance) C4'-P energy: -129.080 bonds (distance) P-C4' energy: -135.055 flat angles C4'-P-C4' energy: -121.092 flat angles P-C4'-P energy: -77.094 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -3064.773570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.773570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.023104 (E_RNA) where: Base-Base interactions energy: -2171.042 where: short stacking energy: -868.952 Base-Backbone interact. energy: -3.417 local terms energy: -890.563952 where: bonds (distance) C4'-P energy: -180.191 bonds (distance) P-C4' energy: -162.030 flat angles C4'-P-C4' energy: -184.698 flat angles P-C4'-P energy: -130.941 tors. eta vs tors. theta energy: -232.704 Dist. restrs. and SS energy: 0.250 (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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2917.998994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.998994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.337337 (E_RNA) where: Base-Base interactions energy: -2036.348 where: short stacking energy: -864.760 Base-Backbone interact. energy: 1.243 local terms energy: -883.232761 where: bonds (distance) C4'-P energy: -172.172 bonds (distance) P-C4' energy: -158.017 flat angles C4'-P-C4' energy: -186.497 flat angles P-C4'-P energy: -133.525 tors. eta vs tors. theta energy: -233.022 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2833.006507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.006507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.511403 (E_RNA) where: Base-Base interactions energy: -2015.646 where: short stacking energy: -856.038 Base-Backbone interact. energy: -0.916 local terms energy: -816.949579 where: bonds (distance) C4'-P energy: -127.398 bonds (distance) P-C4' energy: -148.429 flat angles C4'-P-C4' energy: -176.655 flat angles P-C4'-P energy: -128.821 tors. eta vs tors. theta energy: -235.646 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2742.397210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.397210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.929231 (E_RNA) where: Base-Base interactions energy: -1890.262 where: short stacking energy: -839.436 Base-Backbone interact. energy: 3.633 local terms energy: -858.300245 where: bonds (distance) C4'-P energy: -162.916 bonds (distance) P-C4' energy: -155.900 flat angles C4'-P-C4' energy: -184.687 flat angles P-C4'-P energy: -107.197 tors. eta vs tors. theta energy: -247.600 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2503.505392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.505392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.309968 (E_RNA) where: Base-Base interactions energy: -1737.071 where: short stacking energy: -731.895 Base-Backbone interact. energy: -4.076 local terms energy: -764.163436 where: bonds (distance) C4'-P energy: -138.394 bonds (distance) P-C4' energy: -162.098 flat angles C4'-P-C4' energy: -173.305 flat angles P-C4'-P energy: -108.564 tors. eta vs tors. theta energy: -181.803 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2233.894667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.894667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.416060 (E_RNA) where: Base-Base interactions energy: -1532.000 where: short stacking energy: -659.638 Base-Backbone interact. energy: 0.295 local terms energy: -702.711349 where: bonds (distance) C4'-P energy: -134.178 bonds (distance) P-C4' energy: -123.130 flat angles C4'-P-C4' energy: -169.917 flat angles P-C4'-P energy: -105.400 tors. eta vs tors. theta energy: -170.087 Dist. restrs. and SS energy: 0.521 (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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2175.176788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.176788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.739506 (E_RNA) where: Base-Base interactions energy: -1497.297 where: short stacking energy: -644.698 Base-Backbone interact. energy: 2.355 local terms energy: -680.797530 where: bonds (distance) C4'-P energy: -142.497 bonds (distance) P-C4' energy: -147.729 flat angles C4'-P-C4' energy: -146.553 flat angles P-C4'-P energy: -90.753 tors. eta vs tors. theta energy: -153.266 Dist. restrs. and SS energy: 0.563 (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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1936.219043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.219043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.443703 (E_RNA) where: Base-Base interactions energy: -1301.048 where: short stacking energy: -550.074 Base-Backbone interact. energy: -3.252 local terms energy: -633.143232 where: bonds (distance) C4'-P energy: -110.934 bonds (distance) P-C4' energy: -157.995 flat angles C4'-P-C4' energy: -157.625 flat angles P-C4'-P energy: -96.425 tors. eta vs tors. theta energy: -110.164 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1693.656969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.656969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.331964 (E_RNA) where: Base-Base interactions energy: -1129.447 where: short stacking energy: -510.655 Base-Backbone interact. energy: 1.755 local terms energy: -566.639413 where: bonds (distance) C4'-P energy: -119.922 bonds (distance) P-C4' energy: -159.149 flat angles C4'-P-C4' energy: -123.912 flat angles P-C4'-P energy: -81.511 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1236.064976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.064976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.812274 (E_RNA) where: Base-Base interactions energy: -712.246 where: short stacking energy: -368.885 Base-Backbone interact. energy: -2.179 local terms energy: -522.386995 where: bonds (distance) C4'-P energy: -124.363 bonds (distance) P-C4' energy: -126.638 flat angles C4'-P-C4' energy: -151.521 flat angles P-C4'-P energy: -65.338 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -3064.025341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.025341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.302559 (E_RNA) where: Base-Base interactions energy: -2168.072 where: short stacking energy: -871.301 Base-Backbone interact. energy: -3.526 local terms energy: -892.704833 where: bonds (distance) C4'-P energy: -166.489 bonds (distance) P-C4' energy: -176.002 flat angles C4'-P-C4' energy: -188.202 flat angles P-C4'-P energy: -133.191 tors. eta vs tors. theta energy: -228.821 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2934.145315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.145315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.601302 (E_RNA) where: Base-Base interactions energy: -2073.411 where: short stacking energy: -865.876 Base-Backbone interact. energy: 0.819 local terms energy: -862.009061 where: bonds (distance) C4'-P energy: -154.231 bonds (distance) P-C4' energy: -158.989 flat angles C4'-P-C4' energy: -190.628 flat angles P-C4'-P energy: -116.021 tors. eta vs tors. theta energy: -242.141 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2835.101863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.101863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.501524 (E_RNA) where: Base-Base interactions energy: -2001.390 where: short stacking energy: -843.947 Base-Backbone interact. energy: -1.672 local terms energy: -832.439356 where: bonds (distance) C4'-P energy: -140.214 bonds (distance) P-C4' energy: -163.008 flat angles C4'-P-C4' energy: -178.825 flat angles P-C4'-P energy: -119.966 tors. eta vs tors. theta energy: -230.427 Dist. restrs. and SS energy: 0.400 (S_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: 258 Temperature: 1.050000 Total energy: -2693.063130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.063130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.270834 (E_RNA) where: Base-Base interactions energy: -1878.303 where: short stacking energy: -816.262 Base-Backbone interact. energy: 7.067 local terms energy: -826.034671 where: bonds (distance) C4'-P energy: -139.631 bonds (distance) P-C4' energy: -153.325 flat angles C4'-P-C4' energy: -183.042 flat angles P-C4'-P energy: -117.440 tors. eta vs tors. theta energy: -232.597 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2510.320364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.320364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.581329 (E_RNA) where: Base-Base interactions energy: -1758.070 where: short stacking energy: -770.003 Base-Backbone interact. energy: -4.690 local terms energy: -748.821799 where: bonds (distance) C4'-P energy: -153.210 bonds (distance) P-C4' energy: -132.424 flat angles C4'-P-C4' energy: -167.096 flat angles P-C4'-P energy: -99.594 tors. eta vs tors. theta energy: -196.497 Dist. restrs. and SS energy: 1.261 (S_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: 258 Temperature: 1.150000 Total energy: -2312.142147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.142147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.403630 (E_RNA) where: Base-Base interactions energy: -1604.761 where: short stacking energy: -690.220 Base-Backbone interact. energy: 1.028 local terms energy: -708.671216 where: bonds (distance) C4'-P energy: -143.150 bonds (distance) P-C4' energy: -142.706 flat angles C4'-P-C4' energy: -153.602 flat angles P-C4'-P energy: -106.694 tors. eta vs tors. theta energy: -162.519 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2156.447583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.447583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.436872 (E_RNA) where: Base-Base interactions energy: -1464.424 where: short stacking energy: -634.307 Base-Backbone interact. energy: -2.428 local terms energy: -690.585329 where: bonds (distance) C4'-P energy: -121.551 bonds (distance) P-C4' energy: -147.822 flat angles C4'-P-C4' energy: -163.801 flat angles P-C4'-P energy: -101.684 tors. eta vs tors. theta energy: -155.726 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1943.029654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.029654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.813015 (E_RNA) where: Base-Base interactions energy: -1302.064 where: short stacking energy: -558.142 Base-Backbone interact. energy: -2.203 local terms energy: -639.545487 where: bonds (distance) C4'-P energy: -133.199 bonds (distance) P-C4' energy: -139.709 flat angles C4'-P-C4' energy: -142.028 flat angles P-C4'-P energy: -108.074 tors. eta vs tors. theta energy: -116.536 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1724.072117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.072117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.719188 (E_RNA) where: Base-Base interactions energy: -1164.249 where: short stacking energy: -507.956 Base-Backbone interact. energy: -1.766 local terms energy: -558.704064 where: bonds (distance) C4'-P energy: -121.691 bonds (distance) P-C4' energy: -145.325 flat angles C4'-P-C4' energy: -116.140 flat angles P-C4'-P energy: -76.288 tors. eta vs tors. theta energy: -99.261 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1253.844687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.844687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.612105 (E_RNA) where: Base-Base interactions energy: -788.395 where: short stacking energy: -380.564 Base-Backbone interact. energy: 2.436 local terms energy: -468.652837 where: bonds (distance) C4'-P energy: -127.353 bonds (distance) P-C4' energy: -118.519 flat angles C4'-P-C4' energy: -127.730 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -3054.400608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.400608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3055.149276 (E_RNA) where: Base-Base interactions energy: -2160.596 where: short stacking energy: -889.674 Base-Backbone interact. energy: -1.292 local terms energy: -893.260635 where: bonds (distance) C4'-P energy: -171.840 bonds (distance) P-C4' energy: -157.273 flat angles C4'-P-C4' energy: -184.007 flat angles P-C4'-P energy: -138.419 tors. eta vs tors. theta energy: -241.722 Dist. restrs. and SS energy: 0.749 (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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2948.766636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.766636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.162691 (E_RNA) where: Base-Base interactions energy: -2056.360 where: short stacking energy: -904.129 Base-Backbone interact. energy: -0.004 local terms energy: -892.799094 where: bonds (distance) C4'-P energy: -159.633 bonds (distance) P-C4' energy: -158.242 flat angles C4'-P-C4' energy: -184.264 flat angles P-C4'-P energy: -136.519 tors. eta vs tors. theta energy: -254.141 Dist. restrs. and SS energy: 0.396 (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: 259 Temperature: 1.000000 Total energy: -2857.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.745290 (E_RNA) where: Base-Base interactions energy: -1982.890 where: short stacking energy: -848.454 Base-Backbone interact. energy: -4.890 local terms energy: -869.965701 where: bonds (distance) C4'-P energy: -160.339 bonds (distance) P-C4' energy: -166.145 flat angles C4'-P-C4' energy: -185.328 flat angles P-C4'-P energy: -127.421 tors. eta vs tors. theta energy: -230.734 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2731.087910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.087910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.365123 (E_RNA) where: Base-Base interactions energy: -1905.751 where: short stacking energy: -855.145 Base-Backbone interact. energy: -2.191 local terms energy: -826.424032 where: bonds (distance) C4'-P energy: -147.058 bonds (distance) P-C4' energy: -149.375 flat angles C4'-P-C4' energy: -177.091 flat angles P-C4'-P energy: -113.105 tors. eta vs tors. theta energy: -239.795 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2498.061327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.061327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.232009 (E_RNA) where: Base-Base interactions energy: -1731.319 where: short stacking energy: -755.872 Base-Backbone interact. energy: -0.539 local terms energy: -766.374062 where: bonds (distance) C4'-P energy: -138.039 bonds (distance) P-C4' energy: -154.547 flat angles C4'-P-C4' energy: -166.264 flat angles P-C4'-P energy: -108.062 tors. eta vs tors. theta energy: -199.462 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2265.171675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.171675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.920390 (E_RNA) where: Base-Base interactions energy: -1534.230 where: short stacking energy: -676.678 Base-Backbone interact. energy: -4.268 local terms energy: -727.422690 where: bonds (distance) C4'-P energy: -146.843 bonds (distance) P-C4' energy: -150.532 flat angles C4'-P-C4' energy: -165.344 flat angles P-C4'-P energy: -85.727 tors. eta vs tors. theta energy: -178.976 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2180.215423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.215423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.536654 (E_RNA) where: Base-Base interactions energy: -1475.362 where: short stacking energy: -638.687 Base-Backbone interact. energy: 1.017 local terms energy: -707.191156 where: bonds (distance) C4'-P energy: -130.506 bonds (distance) P-C4' energy: -153.428 flat angles C4'-P-C4' energy: -167.993 flat angles P-C4'-P energy: -93.051 tors. eta vs tors. theta energy: -162.214 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1960.483158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.483158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.481633 (E_RNA) where: Base-Base interactions energy: -1347.772 where: short stacking energy: -583.646 Base-Backbone interact. energy: 3.700 local terms energy: -617.410402 where: bonds (distance) C4'-P energy: -116.666 bonds (distance) P-C4' energy: -134.470 flat angles C4'-P-C4' energy: -145.117 flat angles P-C4'-P energy: -86.715 tors. eta vs tors. theta energy: -134.442 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1657.302897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.302897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.612418 (E_RNA) where: Base-Base interactions energy: -1107.572 where: short stacking energy: -477.919 Base-Backbone interact. energy: -1.300 local terms energy: -549.741253 where: bonds (distance) C4'-P energy: -130.423 bonds (distance) P-C4' energy: -139.331 flat angles C4'-P-C4' energy: -123.913 flat angles P-C4'-P energy: -75.053 tors. eta vs tors. theta energy: -81.022 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1197.750561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.750561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.432963 (E_RNA) where: Base-Base interactions energy: -714.837 where: short stacking energy: -344.725 Base-Backbone interact. energy: 5.238 local terms energy: -488.834280 where: bonds (distance) C4'-P energy: -133.044 bonds (distance) P-C4' energy: -147.876 flat angles C4'-P-C4' energy: -102.754 flat angles P-C4'-P energy: -80.998 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -3047.245379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.245379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.958266 (E_RNA) where: Base-Base interactions energy: -2166.186 where: short stacking energy: -931.183 Base-Backbone interact. energy: -0.220 local terms energy: -881.551935 where: bonds (distance) C4'-P energy: -161.688 bonds (distance) P-C4' energy: -155.768 flat angles C4'-P-C4' energy: -197.239 flat angles P-C4'-P energy: -122.963 tors. eta vs tors. theta energy: -243.894 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2984.632608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.632608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.193843 (E_RNA) where: Base-Base interactions energy: -2089.230 where: short stacking energy: -884.349 Base-Backbone interact. energy: 1.135 local terms energy: -897.098586 where: bonds (distance) C4'-P energy: -147.875 bonds (distance) P-C4' energy: -171.801 flat angles C4'-P-C4' energy: -191.955 flat angles P-C4'-P energy: -123.585 tors. eta vs tors. theta energy: -261.883 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2794.160951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.160951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.640272 (E_RNA) where: Base-Base interactions energy: -1950.930 where: short stacking energy: -825.731 Base-Backbone interact. energy: 2.536 local terms energy: -846.245729 where: bonds (distance) C4'-P energy: -143.383 bonds (distance) P-C4' energy: -179.842 flat angles C4'-P-C4' energy: -176.868 flat angles P-C4'-P energy: -120.090 tors. eta vs tors. theta energy: -226.063 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2706.114252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.114252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.703970 (E_RNA) where: Base-Base interactions energy: -1846.099 where: short stacking energy: -783.853 Base-Backbone interact. energy: -2.038 local terms energy: -859.567137 where: bonds (distance) C4'-P energy: -161.862 bonds (distance) P-C4' energy: -154.907 flat angles C4'-P-C4' energy: -196.136 flat angles P-C4'-P energy: -112.004 tors. eta vs tors. theta energy: -234.658 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2526.582646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.582646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.617612 (E_RNA) where: Base-Base interactions energy: -1756.853 where: short stacking energy: -757.367 Base-Backbone interact. energy: -4.281 local terms energy: -766.483995 where: bonds (distance) C4'-P energy: -129.655 bonds (distance) P-C4' energy: -156.128 flat angles C4'-P-C4' energy: -167.961 flat angles P-C4'-P energy: -111.111 tors. eta vs tors. theta energy: -201.629 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2302.815373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.815373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.268112 (E_RNA) where: Base-Base interactions energy: -1581.764 where: short stacking energy: -691.579 Base-Backbone interact. energy: -1.455 local terms energy: -720.048596 where: bonds (distance) C4'-P energy: -134.115 bonds (distance) P-C4' energy: -158.084 flat angles C4'-P-C4' energy: -146.666 flat angles P-C4'-P energy: -113.436 tors. eta vs tors. theta energy: -167.748 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2064.084881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.084881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.788775 (E_RNA) where: Base-Base interactions energy: -1408.846 where: short stacking energy: -597.552 Base-Backbone interact. energy: -2.212 local terms energy: -653.730614 where: bonds (distance) C4'-P energy: -140.324 bonds (distance) P-C4' energy: -134.718 flat angles C4'-P-C4' energy: -148.196 flat angles P-C4'-P energy: -97.622 tors. eta vs tors. theta energy: -132.872 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1962.612646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.612646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.640915 (E_RNA) where: Base-Base interactions energy: -1322.026 where: short stacking energy: -550.832 Base-Backbone interact. energy: 1.729 local terms energy: -643.343148 where: bonds (distance) C4'-P energy: -139.771 bonds (distance) P-C4' energy: -114.844 flat angles C4'-P-C4' energy: -144.915 flat angles P-C4'-P energy: -104.923 tors. eta vs tors. theta energy: -138.890 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1671.581884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.581884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.493408 (E_RNA) where: Base-Base interactions energy: -1106.366 where: short stacking energy: -469.815 Base-Backbone interact. energy: 1.520 local terms energy: -567.647493 where: bonds (distance) C4'-P energy: -136.705 bonds (distance) P-C4' energy: -122.270 flat angles C4'-P-C4' energy: -121.527 flat angles P-C4'-P energy: -97.916 tors. eta vs tors. theta energy: -89.230 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1253.103366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.103366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.018447 (E_RNA) where: Base-Base interactions energy: -736.432 where: short stacking energy: -352.334 Base-Backbone interact. energy: -1.495 local terms energy: -516.091603 where: bonds (distance) C4'-P energy: -127.595 bonds (distance) P-C4' energy: -156.428 flat angles C4'-P-C4' energy: -139.886 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -3023.739334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.739334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.449633 (E_RNA) where: Base-Base interactions energy: -2140.133 where: short stacking energy: -905.206 Base-Backbone interact. energy: -3.053 local terms energy: -881.263980 where: bonds (distance) C4'-P energy: -160.453 bonds (distance) P-C4' energy: -168.018 flat angles C4'-P-C4' energy: -185.944 flat angles P-C4'-P energy: -122.032 tors. eta vs tors. theta energy: -244.818 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2961.463519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.463519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.914262 (E_RNA) where: Base-Base interactions energy: -2082.184 where: short stacking energy: -878.269 Base-Backbone interact. energy: -3.768 local terms energy: -875.963100 where: bonds (distance) C4'-P energy: -159.240 bonds (distance) P-C4' energy: -167.967 flat angles C4'-P-C4' energy: -179.899 flat angles P-C4'-P energy: -118.693 tors. eta vs tors. theta energy: -250.164 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2834.613532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.613532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.630235 (E_RNA) where: Base-Base interactions energy: -1980.364 where: short stacking energy: -838.452 Base-Backbone interact. energy: -3.206 local terms energy: -852.060465 where: bonds (distance) C4'-P energy: -157.114 bonds (distance) P-C4' energy: -166.900 flat angles C4'-P-C4' energy: -178.588 flat angles P-C4'-P energy: -125.161 tors. eta vs tors. theta energy: -224.298 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2764.611778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.611778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.858545 (E_RNA) where: Base-Base interactions energy: -1896.145 where: short stacking energy: -807.823 Base-Backbone interact. energy: 0.706 local terms energy: -871.419251 where: bonds (distance) C4'-P energy: -166.605 bonds (distance) P-C4' energy: -168.842 flat angles C4'-P-C4' energy: -175.215 flat angles P-C4'-P energy: -115.032 tors. eta vs tors. theta energy: -245.725 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2477.953461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.953461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.143808 (E_RNA) where: Base-Base interactions energy: -1716.789 where: short stacking energy: -764.402 Base-Backbone interact. energy: -3.874 local terms energy: -758.480843 where: bonds (distance) C4'-P energy: -137.026 bonds (distance) P-C4' energy: -166.441 flat angles C4'-P-C4' energy: -153.904 flat angles P-C4'-P energy: -101.541 tors. eta vs tors. theta energy: -199.569 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2365.030838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.030838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.636771 (E_RNA) where: Base-Base interactions energy: -1636.036 where: short stacking energy: -714.461 Base-Backbone interact. energy: -0.690 local terms energy: -728.910664 where: bonds (distance) C4'-P energy: -141.983 bonds (distance) P-C4' energy: -148.369 flat angles C4'-P-C4' energy: -150.494 flat angles P-C4'-P energy: -104.489 tors. eta vs tors. theta energy: -183.576 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1979.249278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.249278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.679042 (E_RNA) where: Base-Base interactions energy: -1373.686 where: short stacking energy: -611.107 Base-Backbone interact. energy: -6.054 local terms energy: -600.939669 where: bonds (distance) C4'-P energy: -128.779 bonds (distance) P-C4' energy: -119.255 flat angles C4'-P-C4' energy: -146.674 flat angles P-C4'-P energy: -88.345 tors. eta vs tors. theta energy: -117.886 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1962.124168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.124168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.504408 (E_RNA) where: Base-Base interactions energy: -1293.094 where: short stacking energy: -578.841 Base-Backbone interact. energy: 4.002 local terms energy: -674.412763 where: bonds (distance) C4'-P energy: -145.314 bonds (distance) P-C4' energy: -143.035 flat angles C4'-P-C4' energy: -153.794 flat angles P-C4'-P energy: -101.231 tors. eta vs tors. theta energy: -131.039 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1770.478483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.478483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.418192 (E_RNA) where: Base-Base interactions energy: -1166.201 where: short stacking energy: -512.146 Base-Backbone interact. energy: -0.038 local terms energy: -605.179302 where: bonds (distance) C4'-P energy: -128.921 bonds (distance) P-C4' energy: -134.291 flat angles C4'-P-C4' energy: -140.916 flat angles P-C4'-P energy: -91.268 tors. eta vs tors. theta energy: -109.783 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1217.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.178666 (E_RNA) where: Base-Base interactions energy: -753.734 where: short stacking energy: -372.174 Base-Backbone interact. energy: 10.444 local terms energy: -475.889095 where: bonds (distance) C4'-P energy: -120.637 bonds (distance) P-C4' energy: -110.496 flat angles C4'-P-C4' energy: -135.820 flat angles P-C4'-P energy: -68.865 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -3075.253067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.253067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.607347 (E_RNA) where: Base-Base interactions energy: -2175.146 where: short stacking energy: -905.288 Base-Backbone interact. energy: -3.620 local terms energy: -896.840658 where: bonds (distance) C4'-P energy: -158.086 bonds (distance) P-C4' energy: -169.082 flat angles C4'-P-C4' energy: -198.020 flat angles P-C4'-P energy: -133.397 tors. eta vs tors. theta energy: -238.256 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2960.606251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.606251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.944323 (E_RNA) where: Base-Base interactions energy: -2087.580 where: short stacking energy: -879.938 Base-Backbone interact. energy: -4.062 local terms energy: -869.302837 where: bonds (distance) C4'-P energy: -144.474 bonds (distance) P-C4' energy: -159.609 flat angles C4'-P-C4' energy: -192.428 flat angles P-C4'-P energy: -130.151 tors. eta vs tors. theta energy: -242.640 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2797.654119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.654119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.336280 (E_RNA) where: Base-Base interactions energy: -1976.643 where: short stacking energy: -827.308 Base-Backbone interact. energy: -0.776 local terms energy: -820.917679 where: bonds (distance) C4'-P energy: -148.969 bonds (distance) P-C4' energy: -145.291 flat angles C4'-P-C4' energy: -180.109 flat angles P-C4'-P energy: -122.674 tors. eta vs tors. theta energy: -223.875 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2686.195892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.195892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.817734 (E_RNA) where: Base-Base interactions energy: -1837.169 where: short stacking energy: -800.296 Base-Backbone interact. energy: -3.648 local terms energy: -847.000411 where: bonds (distance) C4'-P energy: -148.788 bonds (distance) P-C4' energy: -159.001 flat angles C4'-P-C4' energy: -185.700 flat angles P-C4'-P energy: -119.114 tors. eta vs tors. theta energy: -234.399 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2472.133584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.133584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.897135 (E_RNA) where: Base-Base interactions energy: -1679.720 where: short stacking energy: -733.474 Base-Backbone interact. energy: 1.734 local terms energy: -794.910948 where: bonds (distance) C4'-P energy: -154.634 bonds (distance) P-C4' energy: -151.206 flat angles C4'-P-C4' energy: -180.369 flat angles P-C4'-P energy: -111.634 tors. eta vs tors. theta energy: -197.068 Dist. restrs. and SS energy: 0.764 (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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2329.566938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.566938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.105369 (E_RNA) where: Base-Base interactions energy: -1575.883 where: short stacking energy: -698.947 Base-Backbone interact. energy: -1.989 local terms energy: -753.232935 where: bonds (distance) C4'-P energy: -147.880 bonds (distance) P-C4' energy: -145.897 flat angles C4'-P-C4' energy: -163.913 flat angles P-C4'-P energy: -110.475 tors. eta vs tors. theta energy: -185.067 Dist. restrs. and SS energy: 1.538 (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: 262 Temperature: 1.200000 Total energy: -2089.335567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.335567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.332168 (E_RNA) where: Base-Base interactions energy: -1415.965 where: short stacking energy: -632.797 Base-Backbone interact. energy: -3.041 local terms energy: -671.326337 where: bonds (distance) C4'-P energy: -124.514 bonds (distance) P-C4' energy: -146.640 flat angles C4'-P-C4' energy: -158.190 flat angles P-C4'-P energy: -92.355 tors. eta vs tors. theta energy: -149.627 Dist. restrs. and SS energy: 0.997 (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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1860.998826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.998826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.401045 (E_RNA) where: Base-Base interactions energy: -1243.401 where: short stacking energy: -539.476 Base-Backbone interact. energy: 0.763 local terms energy: -618.762646 where: bonds (distance) C4'-P energy: -131.646 bonds (distance) P-C4' energy: -120.596 flat angles C4'-P-C4' energy: -146.953 flat angles P-C4'-P energy: -91.290 tors. eta vs tors. theta energy: -128.278 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1699.148690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.148690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.078095 (E_RNA) where: Base-Base interactions energy: -1124.415 where: short stacking energy: -503.226 Base-Backbone interact. energy: 1.017 local terms energy: -579.680580 where: bonds (distance) C4'-P energy: -120.595 bonds (distance) P-C4' energy: -122.308 flat angles C4'-P-C4' energy: -149.226 flat angles P-C4'-P energy: -84.350 tors. eta vs tors. theta energy: -103.201 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1212.427247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.427247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.118180 (E_RNA) where: Base-Base interactions energy: -713.850 where: short stacking energy: -336.051 Base-Backbone interact. energy: -0.126 local terms energy: -499.141479 where: bonds (distance) C4'-P energy: -147.789 bonds (distance) P-C4' energy: -117.358 flat angles C4'-P-C4' energy: -122.079 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.691 (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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -3077.260777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.260777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.625953 (E_RNA) where: Base-Base interactions energy: -2180.269 where: short stacking energy: -874.658 Base-Backbone interact. energy: -1.849 local terms energy: -895.507804 where: bonds (distance) C4'-P energy: -161.019 bonds (distance) P-C4' energy: -177.240 flat angles C4'-P-C4' energy: -194.509 flat angles P-C4'-P energy: -119.998 tors. eta vs tors. theta energy: -242.742 Dist. restrs. and SS energy: 0.365 (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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2908.929451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.929451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.274521 (E_RNA) where: Base-Base interactions energy: -2022.853 where: short stacking energy: -860.339 Base-Backbone interact. energy: -3.482 local terms energy: -882.939561 where: bonds (distance) C4'-P energy: -156.745 bonds (distance) P-C4' energy: -159.756 flat angles C4'-P-C4' energy: -189.173 flat angles P-C4'-P energy: -126.059 tors. eta vs tors. theta energy: -251.207 Dist. restrs. and SS energy: 0.345 (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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2792.573943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.573943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.016417 (E_RNA) where: Base-Base interactions energy: -1966.074 where: short stacking energy: -821.090 Base-Backbone interact. energy: -2.512 local terms energy: -824.431151 where: bonds (distance) C4'-P energy: -145.361 bonds (distance) P-C4' energy: -153.573 flat angles C4'-P-C4' energy: -186.785 flat angles P-C4'-P energy: -121.626 tors. eta vs tors. theta energy: -217.087 Dist. restrs. and SS energy: 0.442 (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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2741.688718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.688718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.229046 (E_RNA) where: Base-Base interactions energy: -1919.501 where: short stacking energy: -832.708 Base-Backbone interact. energy: -0.577 local terms energy: -823.151253 where: bonds (distance) C4'-P energy: -141.014 bonds (distance) P-C4' energy: -154.253 flat angles C4'-P-C4' energy: -181.291 flat angles P-C4'-P energy: -106.439 tors. eta vs tors. theta energy: -240.154 Dist. restrs. and SS energy: 1.540 (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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2478.148989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.148989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.457674 (E_RNA) where: Base-Base interactions energy: -1738.323 where: short stacking energy: -736.361 Base-Backbone interact. energy: -3.352 local terms energy: -736.782557 where: bonds (distance) C4'-P energy: -140.920 bonds (distance) P-C4' energy: -126.668 flat angles C4'-P-C4' energy: -176.222 flat angles P-C4'-P energy: -97.828 tors. eta vs tors. theta energy: -195.145 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2343.577485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.577485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.312342 (E_RNA) where: Base-Base interactions energy: -1585.137 where: short stacking energy: -743.367 Base-Backbone interact. energy: 4.651 local terms energy: -763.826779 where: bonds (distance) C4'-P energy: -151.446 bonds (distance) P-C4' energy: -143.330 flat angles C4'-P-C4' energy: -167.838 flat angles P-C4'-P energy: -90.420 tors. eta vs tors. theta energy: -210.792 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2144.596698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.596698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.443288 (E_RNA) where: Base-Base interactions energy: -1452.981 where: short stacking energy: -635.255 Base-Backbone interact. energy: -4.022 local terms energy: -688.440237 where: bonds (distance) C4'-P energy: -142.297 bonds (distance) P-C4' energy: -134.632 flat angles C4'-P-C4' energy: -144.845 flat angles P-C4'-P energy: -112.855 tors. eta vs tors. theta energy: -153.811 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1776.514057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.514057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.250841 (E_RNA) where: Base-Base interactions energy: -1157.981 where: short stacking energy: -519.317 Base-Backbone interact. energy: -1.779 local terms energy: -617.491305 where: bonds (distance) C4'-P energy: -135.284 bonds (distance) P-C4' energy: -157.984 flat angles C4'-P-C4' energy: -137.687 flat angles P-C4'-P energy: -84.267 tors. eta vs tors. theta energy: -102.270 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1680.136882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.136882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.971491 (E_RNA) where: Base-Base interactions energy: -1112.442 where: short stacking energy: -493.109 Base-Backbone interact. energy: -0.090 local terms energy: -568.439255 where: bonds (distance) C4'-P energy: -122.335 bonds (distance) P-C4' energy: -124.797 flat angles C4'-P-C4' energy: -139.420 flat angles P-C4'-P energy: -70.324 tors. eta vs tors. theta energy: -111.562 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1193.237738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.237738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.092175 (E_RNA) where: Base-Base interactions energy: -722.808 where: short stacking energy: -392.317 Base-Backbone interact. energy: 2.162 local terms energy: -474.445532 where: bonds (distance) C4'-P energy: -105.919 bonds (distance) P-C4' energy: -139.510 flat angles C4'-P-C4' energy: -134.786 flat angles P-C4'-P energy: -69.191 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -3076.698333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.698333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.056772 (E_RNA) where: Base-Base interactions energy: -2178.919 where: short stacking energy: -904.754 Base-Backbone interact. energy: -1.865 local terms energy: -896.272488 where: bonds (distance) C4'-P energy: -167.482 bonds (distance) P-C4' energy: -164.845 flat angles C4'-P-C4' energy: -188.864 flat angles P-C4'-P energy: -134.198 tors. eta vs tors. theta energy: -240.883 Dist. restrs. and SS energy: 0.358 (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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2888.961161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.961161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.374999 (E_RNA) where: Base-Base interactions energy: -2020.600 where: short stacking energy: -870.487 Base-Backbone interact. energy: -3.587 local terms energy: -865.187331 where: bonds (distance) C4'-P energy: -151.157 bonds (distance) P-C4' energy: -165.433 flat angles C4'-P-C4' energy: -179.505 flat angles P-C4'-P energy: -124.868 tors. eta vs tors. theta energy: -244.224 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2810.034133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.034133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.780132 (E_RNA) where: Base-Base interactions energy: -1981.874 where: short stacking energy: -840.831 Base-Backbone interact. energy: 1.304 local terms energy: -830.210582 where: bonds (distance) C4'-P energy: -151.588 bonds (distance) P-C4' energy: -153.541 flat angles C4'-P-C4' energy: -178.986 flat angles P-C4'-P energy: -108.379 tors. eta vs tors. theta energy: -237.717 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2724.402488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.402488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.388912 (E_RNA) where: Base-Base interactions energy: -1895.068 where: short stacking energy: -807.338 Base-Backbone interact. energy: -2.412 local terms energy: -827.909002 where: bonds (distance) C4'-P energy: -144.877 bonds (distance) P-C4' energy: -156.753 flat angles C4'-P-C4' energy: -179.504 flat angles P-C4'-P energy: -117.788 tors. eta vs tors. theta energy: -228.988 Dist. restrs. and SS energy: 0.986 (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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2432.593197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.593197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.536779 (E_RNA) where: Base-Base interactions energy: -1675.225 where: short stacking energy: -707.748 Base-Backbone interact. energy: -2.353 local terms energy: -755.958219 where: bonds (distance) C4'-P energy: -146.207 bonds (distance) P-C4' energy: -151.370 flat angles C4'-P-C4' energy: -170.370 flat angles P-C4'-P energy: -99.946 tors. eta vs tors. theta energy: -188.065 Dist. restrs. and SS energy: 0.944 (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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2386.753659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.753659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.535141 (E_RNA) where: Base-Base interactions energy: -1639.869 where: short stacking energy: -726.899 Base-Backbone interact. energy: 0.251 local terms energy: -747.917390 where: bonds (distance) C4'-P energy: -143.616 bonds (distance) P-C4' energy: -140.249 flat angles C4'-P-C4' energy: -160.887 flat angles P-C4'-P energy: -101.301 tors. eta vs tors. theta energy: -201.865 Dist. restrs. and SS energy: 0.781 (S_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: 264 Temperature: 1.200000 Total energy: -2089.206584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.206584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.015650 (E_RNA) where: Base-Base interactions energy: -1426.903 where: short stacking energy: -625.957 Base-Backbone interact. energy: -1.403 local terms energy: -661.709990 where: bonds (distance) C4'-P energy: -139.082 bonds (distance) P-C4' energy: -138.674 flat angles C4'-P-C4' energy: -139.497 flat angles P-C4'-P energy: -88.550 tors. eta vs tors. theta energy: -155.908 Dist. restrs. and SS energy: 0.809 (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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1797.539902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.539902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.398818 (E_RNA) where: Base-Base interactions energy: -1192.140 where: short stacking energy: -505.721 Base-Backbone interact. energy: -3.367 local terms energy: -602.891660 where: bonds (distance) C4'-P energy: -125.076 bonds (distance) P-C4' energy: -135.558 flat angles C4'-P-C4' energy: -128.164 flat angles P-C4'-P energy: -102.203 tors. eta vs tors. theta energy: -111.891 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1693.599635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.599635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.458890 (E_RNA) where: Base-Base interactions energy: -1113.152 where: short stacking energy: -504.579 Base-Backbone interact. energy: -1.992 local terms energy: -579.315105 where: bonds (distance) C4'-P energy: -114.909 bonds (distance) P-C4' energy: -144.729 flat angles C4'-P-C4' energy: -129.218 flat angles P-C4'-P energy: -95.508 tors. eta vs tors. theta energy: -94.951 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1189.482504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.482504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.938391 (E_RNA) where: Base-Base interactions energy: -691.406 where: short stacking energy: -318.783 Base-Backbone interact. energy: -1.806 local terms energy: -497.726941 where: bonds (distance) C4'-P energy: -138.746 bonds (distance) P-C4' energy: -120.534 flat angles C4'-P-C4' energy: -129.983 flat angles P-C4'-P energy: -71.059 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -3086.393039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.393039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3086.813260 (E_RNA) where: Base-Base interactions energy: -2209.564 where: short stacking energy: -903.461 Base-Backbone interact. energy: -4.304 local terms energy: -872.944985 where: bonds (distance) C4'-P energy: -172.157 bonds (distance) P-C4' energy: -158.234 flat angles C4'-P-C4' energy: -179.325 flat angles P-C4'-P energy: -127.423 tors. eta vs tors. theta energy: -235.806 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2924.065363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.065363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.592220 (E_RNA) where: Base-Base interactions energy: -2040.509 where: short stacking energy: -864.293 Base-Backbone interact. energy: -1.832 local terms energy: -882.251741 where: bonds (distance) C4'-P energy: -153.866 bonds (distance) P-C4' energy: -164.737 flat angles C4'-P-C4' energy: -186.941 flat angles P-C4'-P energy: -137.254 tors. eta vs tors. theta energy: -239.455 Dist. restrs. and SS energy: 0.527 (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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2818.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.679837 (E_RNA) where: Base-Base interactions energy: -1984.790 where: short stacking energy: -802.390 Base-Backbone interact. energy: -2.234 local terms energy: -832.655128 where: bonds (distance) C4'-P energy: -144.782 bonds (distance) P-C4' energy: -158.854 flat angles C4'-P-C4' energy: -173.080 flat angles P-C4'-P energy: -137.477 tors. eta vs tors. theta energy: -218.462 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2710.580412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.580412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.518881 (E_RNA) where: Base-Base interactions energy: -1883.098 where: short stacking energy: -811.754 Base-Backbone interact. energy: 1.175 local terms energy: -829.595578 where: bonds (distance) C4'-P energy: -150.920 bonds (distance) P-C4' energy: -152.658 flat angles C4'-P-C4' energy: -182.602 flat angles P-C4'-P energy: -118.441 tors. eta vs tors. theta energy: -224.975 Dist. restrs. and SS energy: 0.938 (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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2377.027600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.027600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.486115 (E_RNA) where: Base-Base interactions energy: -1605.835 where: short stacking energy: -675.404 Base-Backbone interact. energy: -3.999 local terms energy: -768.651859 where: bonds (distance) C4'-P energy: -160.723 bonds (distance) P-C4' energy: -143.268 flat angles C4'-P-C4' energy: -175.813 flat angles P-C4'-P energy: -119.225 tors. eta vs tors. theta energy: -169.622 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2399.199246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.199246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.765772 (E_RNA) where: Base-Base interactions energy: -1659.407 where: short stacking energy: -720.052 Base-Backbone interact. energy: 2.777 local terms energy: -743.136119 where: bonds (distance) C4'-P energy: -138.077 bonds (distance) P-C4' energy: -143.086 flat angles C4'-P-C4' energy: -155.925 flat angles P-C4'-P energy: -109.704 tors. eta vs tors. theta energy: -196.345 Dist. restrs. and SS energy: 0.567 (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: 265 Temperature: 1.200000 Total energy: -2124.021704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.021704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.966966 (E_RNA) where: Base-Base interactions energy: -1424.956 where: short stacking energy: -644.874 Base-Backbone interact. energy: 2.190 local terms energy: -702.201106 where: bonds (distance) C4'-P energy: -130.223 bonds (distance) P-C4' energy: -138.808 flat angles C4'-P-C4' energy: -161.917 flat angles P-C4'-P energy: -109.278 tors. eta vs tors. theta energy: -161.975 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1831.364824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.364824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.965334 (E_RNA) where: Base-Base interactions energy: -1185.340 where: short stacking energy: -531.796 Base-Backbone interact. energy: -1.209 local terms energy: -645.416362 where: bonds (distance) C4'-P energy: -134.096 bonds (distance) P-C4' energy: -143.992 flat angles C4'-P-C4' energy: -156.838 flat angles P-C4'-P energy: -101.042 tors. eta vs tors. theta energy: -109.448 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1742.682113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.682113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.198158 (E_RNA) where: Base-Base interactions energy: -1178.462 where: short stacking energy: -520.237 Base-Backbone interact. energy: -0.652 local terms energy: -565.083713 where: bonds (distance) C4'-P energy: -127.979 bonds (distance) P-C4' energy: -128.224 flat angles C4'-P-C4' energy: -133.929 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -97.295 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1238.519884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.519884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.038893 (E_RNA) where: Base-Base interactions energy: -730.477 where: short stacking energy: -378.812 Base-Backbone interact. energy: 2.562 local terms energy: -512.123707 where: bonds (distance) C4'-P energy: -132.627 bonds (distance) P-C4' energy: -137.065 flat angles C4'-P-C4' energy: -106.049 flat angles P-C4'-P energy: -81.361 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -3082.910562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.910562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.556268 (E_RNA) where: Base-Base interactions energy: -2185.966 where: short stacking energy: -893.842 Base-Backbone interact. energy: -6.480 local terms energy: -891.110195 where: bonds (distance) C4'-P energy: -176.610 bonds (distance) P-C4' energy: -171.724 flat angles C4'-P-C4' energy: -173.347 flat angles P-C4'-P energy: -126.178 tors. eta vs tors. theta energy: -243.251 Dist. restrs. and SS energy: 0.646 (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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2909.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.611453 (E_RNA) where: Base-Base interactions energy: -2008.855 where: short stacking energy: -861.216 Base-Backbone interact. energy: -3.565 local terms energy: -897.190731 where: bonds (distance) C4'-P energy: -172.262 bonds (distance) P-C4' energy: -162.675 flat angles C4'-P-C4' energy: -194.366 flat angles P-C4'-P energy: -126.256 tors. eta vs tors. theta energy: -241.632 Dist. restrs. and SS energy: 0.485 (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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2848.782966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.782966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.463112 (E_RNA) where: Base-Base interactions energy: -2035.690 where: short stacking energy: -848.230 Base-Backbone interact. energy: 0.289 local terms energy: -814.061783 where: bonds (distance) C4'-P energy: -129.533 bonds (distance) P-C4' energy: -148.163 flat angles C4'-P-C4' energy: -186.254 flat angles P-C4'-P energy: -128.947 tors. eta vs tors. theta energy: -221.166 Dist. restrs. and SS energy: 0.680 (S_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: 266 Temperature: 1.050000 Total energy: -2720.022012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.022012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.085872 (E_RNA) where: Base-Base interactions energy: -1923.944 where: short stacking energy: -808.715 Base-Backbone interact. energy: -2.079 local terms energy: -795.062659 where: bonds (distance) C4'-P energy: -122.115 bonds (distance) P-C4' energy: -162.286 flat angles C4'-P-C4' energy: -177.439 flat angles P-C4'-P energy: -104.587 tors. eta vs tors. theta energy: -228.636 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2517.989834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.989834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.489702 (E_RNA) where: Base-Base interactions energy: -1750.676 where: short stacking energy: -770.919 Base-Backbone interact. energy: 0.310 local terms energy: -768.124174 where: bonds (distance) C4'-P energy: -152.248 bonds (distance) P-C4' energy: -134.411 flat angles C4'-P-C4' energy: -168.283 flat angles P-C4'-P energy: -109.272 tors. eta vs tors. theta energy: -203.909 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2398.079788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.079788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.406537 (E_RNA) where: Base-Base interactions energy: -1636.587 where: short stacking energy: -707.216 Base-Backbone interact. energy: -2.209 local terms energy: -760.610542 where: bonds (distance) C4'-P energy: -132.814 bonds (distance) P-C4' energy: -160.898 flat angles C4'-P-C4' energy: -161.500 flat angles P-C4'-P energy: -112.627 tors. eta vs tors. theta energy: -192.771 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2125.258855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.258855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.148118 (E_RNA) where: Base-Base interactions energy: -1439.203 where: short stacking energy: -620.912 Base-Backbone interact. energy: -5.230 local terms energy: -681.715084 where: bonds (distance) C4'-P energy: -132.689 bonds (distance) P-C4' energy: -154.360 flat angles C4'-P-C4' energy: -149.943 flat angles P-C4'-P energy: -98.421 tors. eta vs tors. theta energy: -146.302 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1838.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.069219 (E_RNA) where: Base-Base interactions energy: -1233.904 where: short stacking energy: -539.998 Base-Backbone interact. energy: 1.108 local terms energy: -606.274037 where: bonds (distance) C4'-P energy: -124.546 bonds (distance) P-C4' energy: -135.288 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -79.004 tors. eta vs tors. theta energy: -115.636 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1709.350529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.350529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.881275 (E_RNA) where: Base-Base interactions energy: -1160.367 where: short stacking energy: -504.998 Base-Backbone interact. energy: 2.466 local terms energy: -552.980247 where: bonds (distance) C4'-P energy: -118.902 bonds (distance) P-C4' energy: -147.099 flat angles C4'-P-C4' energy: -130.492 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -85.290 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1293.652502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.652502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.655046 (E_RNA) where: Base-Base interactions energy: -815.132 where: short stacking energy: -380.764 Base-Backbone interact. energy: 4.669 local terms energy: -484.191519 where: bonds (distance) C4'-P energy: -108.022 bonds (distance) P-C4' energy: -151.922 flat angles C4'-P-C4' energy: -102.566 flat angles P-C4'-P energy: -65.307 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -3063.590558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.590558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.506535 (E_RNA) where: Base-Base interactions energy: -2168.633 where: short stacking energy: -891.641 Base-Backbone interact. energy: 1.113 local terms energy: -896.986677 where: bonds (distance) C4'-P energy: -160.930 bonds (distance) P-C4' energy: -172.181 flat angles C4'-P-C4' energy: -190.220 flat angles P-C4'-P energy: -139.255 tors. eta vs tors. theta energy: -234.401 Dist. restrs. and SS energy: 0.916 (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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2934.922230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.922230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.264248 (E_RNA) where: Base-Base interactions energy: -2038.346 where: short stacking energy: -854.098 Base-Backbone interact. energy: -1.788 local terms energy: -895.130053 where: bonds (distance) C4'-P energy: -174.184 bonds (distance) P-C4' energy: -166.677 flat angles C4'-P-C4' energy: -193.818 flat angles P-C4'-P energy: -121.291 tors. eta vs tors. theta energy: -239.159 Dist. restrs. and SS energy: 0.342 (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: 267 Temperature: 1.000000 Total energy: -2859.689288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.689288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.200521 (E_RNA) where: Base-Base interactions energy: -2021.212 where: short stacking energy: -838.631 Base-Backbone interact. energy: -0.988 local terms energy: -838.000804 where: bonds (distance) C4'-P energy: -153.321 bonds (distance) P-C4' energy: -155.763 flat angles C4'-P-C4' energy: -176.726 flat angles P-C4'-P energy: -121.839 tors. eta vs tors. theta energy: -230.352 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2708.780209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.780209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.876449 (E_RNA) where: Base-Base interactions energy: -1894.888 where: short stacking energy: -831.142 Base-Backbone interact. energy: 2.096 local terms energy: -817.084879 where: bonds (distance) C4'-P energy: -147.191 bonds (distance) P-C4' energy: -148.954 flat angles C4'-P-C4' energy: -174.114 flat angles P-C4'-P energy: -111.603 tors. eta vs tors. theta energy: -235.223 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2497.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.318804 (E_RNA) where: Base-Base interactions energy: -1701.650 where: short stacking energy: -778.030 Base-Backbone interact. energy: -2.161 local terms energy: -794.507843 where: bonds (distance) C4'-P energy: -146.491 bonds (distance) P-C4' energy: -142.882 flat angles C4'-P-C4' energy: -172.039 flat angles P-C4'-P energy: -112.018 tors. eta vs tors. theta energy: -221.078 Dist. restrs. and SS energy: 0.494 (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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2402.293523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.293523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.285901 (E_RNA) where: Base-Base interactions energy: -1660.108 where: short stacking energy: -731.910 Base-Backbone interact. energy: -4.590 local terms energy: -738.587804 where: bonds (distance) C4'-P energy: -145.785 bonds (distance) P-C4' energy: -138.795 flat angles C4'-P-C4' energy: -159.346 flat angles P-C4'-P energy: -104.704 tors. eta vs tors. theta energy: -189.957 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2138.586242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.586242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.628556 (E_RNA) where: Base-Base interactions energy: -1463.942 where: short stacking energy: -623.384 Base-Backbone interact. energy: -5.401 local terms energy: -670.284660 where: bonds (distance) C4'-P energy: -112.295 bonds (distance) P-C4' energy: -152.841 flat angles C4'-P-C4' energy: -151.318 flat angles P-C4'-P energy: -105.878 tors. eta vs tors. theta energy: -147.952 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1847.217920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.217920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.163278 (E_RNA) where: Base-Base interactions energy: -1254.550 where: short stacking energy: -577.315 Base-Backbone interact. energy: -0.246 local terms energy: -593.366902 where: bonds (distance) C4'-P energy: -128.238 bonds (distance) P-C4' energy: -127.637 flat angles C4'-P-C4' energy: -137.114 flat angles P-C4'-P energy: -82.505 tors. eta vs tors. theta energy: -117.874 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1655.177512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.177512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.177154 (E_RNA) where: Base-Base interactions energy: -1086.923 where: short stacking energy: -479.396 Base-Backbone interact. energy: 1.551 local terms energy: -570.805071 where: bonds (distance) C4'-P energy: -143.189 bonds (distance) P-C4' energy: -134.732 flat angles C4'-P-C4' energy: -121.780 flat angles P-C4'-P energy: -76.621 tors. eta vs tors. theta energy: -94.483 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1205.173852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.173852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.587042 (E_RNA) where: Base-Base interactions energy: -727.548 where: short stacking energy: -352.952 Base-Backbone interact. energy: -2.307 local terms energy: -475.731547 where: bonds (distance) C4'-P energy: -103.559 bonds (distance) P-C4' energy: -138.851 flat angles C4'-P-C4' energy: -132.289 flat angles P-C4'-P energy: -74.593 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -3066.128408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.128408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.135641 (E_RNA) where: Base-Base interactions energy: -2195.841 where: short stacking energy: -881.288 Base-Backbone interact. energy: -1.326 local terms energy: -869.968597 where: bonds (distance) C4'-P energy: -150.786 bonds (distance) P-C4' energy: -161.583 flat angles C4'-P-C4' energy: -196.314 flat angles P-C4'-P energy: -128.124 tors. eta vs tors. theta energy: -233.162 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2917.224263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.224263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.142926 (E_RNA) where: Base-Base interactions energy: -2030.374 where: short stacking energy: -837.460 Base-Backbone interact. energy: -3.229 local terms energy: -884.540186 where: bonds (distance) C4'-P energy: -161.413 bonds (distance) P-C4' energy: -174.348 flat angles C4'-P-C4' energy: -186.884 flat angles P-C4'-P energy: -131.697 tors. eta vs tors. theta energy: -230.198 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2830.332025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.332025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.666813 (E_RNA) where: Base-Base interactions energy: -2000.927 where: short stacking energy: -802.986 Base-Backbone interact. energy: 0.593 local terms energy: -830.333051 where: bonds (distance) C4'-P energy: -149.639 bonds (distance) P-C4' energy: -167.215 flat angles C4'-P-C4' energy: -173.931 flat angles P-C4'-P energy: -119.948 tors. eta vs tors. theta energy: -219.599 Dist. restrs. and SS energy: 0.335 (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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2717.452753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.452753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.051181 (E_RNA) where: Base-Base interactions energy: -1866.268 where: short stacking energy: -831.719 Base-Backbone interact. energy: -2.099 local terms energy: -851.684351 where: bonds (distance) C4'-P energy: -163.233 bonds (distance) P-C4' energy: -151.538 flat angles C4'-P-C4' energy: -180.085 flat angles P-C4'-P energy: -125.927 tors. eta vs tors. theta energy: -230.902 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2475.838084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.838084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.545656 (E_RNA) where: Base-Base interactions energy: -1680.379 where: short stacking energy: -738.095 Base-Backbone interact. energy: 0.186 local terms energy: -796.352861 where: bonds (distance) C4'-P energy: -135.110 bonds (distance) P-C4' energy: -166.924 flat angles C4'-P-C4' energy: -182.978 flat angles P-C4'-P energy: -115.710 tors. eta vs tors. theta energy: -195.631 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2381.396642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.396642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.287109 (E_RNA) where: Base-Base interactions energy: -1663.663 where: short stacking energy: -682.335 Base-Backbone interact. energy: -2.736 local terms energy: -715.887410 where: bonds (distance) C4'-P energy: -136.094 bonds (distance) P-C4' energy: -136.920 flat angles C4'-P-C4' energy: -159.414 flat angles P-C4'-P energy: -103.889 tors. eta vs tors. theta energy: -179.571 Dist. restrs. and SS energy: 0.890 (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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2225.869297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.869297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.060945 (E_RNA) where: Base-Base interactions energy: -1503.876 where: short stacking energy: -682.130 Base-Backbone interact. energy: -3.146 local terms energy: -720.038921 where: bonds (distance) C4'-P energy: -125.623 bonds (distance) P-C4' energy: -143.902 flat angles C4'-P-C4' energy: -178.238 flat angles P-C4'-P energy: -90.685 tors. eta vs tors. theta energy: -181.590 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1763.186623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.186623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.181791 (E_RNA) where: Base-Base interactions energy: -1174.989 where: short stacking energy: -525.874 Base-Backbone interact. energy: -3.459 local terms energy: -585.733351 where: bonds (distance) C4'-P energy: -118.961 bonds (distance) P-C4' energy: -127.655 flat angles C4'-P-C4' energy: -161.344 flat angles P-C4'-P energy: -80.399 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1722.594837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.594837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.581380 (E_RNA) where: Base-Base interactions energy: -1148.893 where: short stacking energy: -508.193 Base-Backbone interact. energy: 0.436 local terms energy: -575.123842 where: bonds (distance) C4'-P energy: -137.707 bonds (distance) P-C4' energy: -130.032 flat angles C4'-P-C4' energy: -123.027 flat angles P-C4'-P energy: -82.426 tors. eta vs tors. theta energy: -101.933 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1190.556643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.556643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.344296 (E_RNA) where: Base-Base interactions energy: -701.244 where: short stacking energy: -333.673 Base-Backbone interact. energy: 0.529 local terms energy: -490.629602 where: bonds (distance) C4'-P energy: -128.606 bonds (distance) P-C4' energy: -129.019 flat angles C4'-P-C4' energy: -142.169 flat angles P-C4'-P energy: -77.579 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -3054.659896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.659896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.014628 (E_RNA) where: Base-Base interactions energy: -2191.397 where: short stacking energy: -884.863 Base-Backbone interact. energy: -2.221 local terms energy: -862.395981 where: bonds (distance) C4'-P energy: -152.173 bonds (distance) P-C4' energy: -157.858 flat angles C4'-P-C4' energy: -189.606 flat angles P-C4'-P energy: -119.159 tors. eta vs tors. theta energy: -243.600 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2918.386298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.386298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.861332 (E_RNA) where: Base-Base interactions energy: -2021.694 where: short stacking energy: -859.314 Base-Backbone interact. energy: -1.258 local terms energy: -895.909914 where: bonds (distance) C4'-P energy: -167.924 bonds (distance) P-C4' energy: -166.420 flat angles C4'-P-C4' energy: -190.227 flat angles P-C4'-P energy: -124.937 tors. eta vs tors. theta energy: -246.402 Dist. restrs. and SS energy: 0.475 (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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2866.740843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.740843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.014322 (E_RNA) where: Base-Base interactions energy: -2018.796 where: short stacking energy: -849.382 Base-Backbone interact. energy: -1.095 local terms energy: -847.123706 where: bonds (distance) C4'-P energy: -154.227 bonds (distance) P-C4' energy: -165.829 flat angles C4'-P-C4' energy: -184.853 flat angles P-C4'-P energy: -110.095 tors. eta vs tors. theta energy: -232.120 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2671.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.782197 (E_RNA) where: Base-Base interactions energy: -1839.656 where: short stacking energy: -789.995 Base-Backbone interact. energy: -1.020 local terms energy: -832.106610 where: bonds (distance) C4'-P energy: -165.845 bonds (distance) P-C4' energy: -135.373 flat angles C4'-P-C4' energy: -179.219 flat angles P-C4'-P energy: -113.723 tors. eta vs tors. theta energy: -237.946 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2456.567667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.567667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.212282 (E_RNA) where: Base-Base interactions energy: -1656.142 where: short stacking energy: -743.834 Base-Backbone interact. energy: -0.752 local terms energy: -800.317853 where: bonds (distance) C4'-P energy: -143.736 bonds (distance) P-C4' energy: -166.456 flat angles C4'-P-C4' energy: -170.806 flat angles P-C4'-P energy: -110.151 tors. eta vs tors. theta energy: -209.169 Dist. restrs. and SS energy: 0.645 (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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2349.492103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.492103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.079930 (E_RNA) where: Base-Base interactions energy: -1640.515 where: short stacking energy: -702.838 Base-Backbone interact. energy: 0.327 local terms energy: -709.891749 where: bonds (distance) C4'-P energy: -136.814 bonds (distance) P-C4' energy: -129.797 flat angles C4'-P-C4' energy: -167.121 flat angles P-C4'-P energy: -108.264 tors. eta vs tors. theta energy: -167.897 Dist. restrs. and SS energy: 0.588 (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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2219.327384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.327384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.045061 (E_RNA) where: Base-Base interactions energy: -1523.082 where: short stacking energy: -668.213 Base-Backbone interact. energy: 4.872 local terms energy: -701.835258 where: bonds (distance) C4'-P energy: -145.949 bonds (distance) P-C4' energy: -131.030 flat angles C4'-P-C4' energy: -161.432 flat angles P-C4'-P energy: -100.868 tors. eta vs tors. theta energy: -162.556 Dist. restrs. and SS energy: 0.718 (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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1798.781234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.781234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.817674 (E_RNA) where: Base-Base interactions energy: -1190.740 where: short stacking energy: -526.508 Base-Backbone interact. energy: -2.606 local terms energy: -606.472055 where: bonds (distance) C4'-P energy: -143.607 bonds (distance) P-C4' energy: -138.542 flat angles C4'-P-C4' energy: -136.618 flat angles P-C4'-P energy: -83.632 tors. eta vs tors. theta energy: -104.074 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1760.845782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.845782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.178382 (E_RNA) where: Base-Base interactions energy: -1179.911 where: short stacking energy: -534.059 Base-Backbone interact. energy: 0.843 local terms energy: -582.110744 where: bonds (distance) C4'-P energy: -119.066 bonds (distance) P-C4' energy: -121.210 flat angles C4'-P-C4' energy: -161.523 flat angles P-C4'-P energy: -91.733 tors. eta vs tors. theta energy: -88.579 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1232.593721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.593721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.386334 (E_RNA) where: Base-Base interactions energy: -719.408 where: short stacking energy: -374.490 Base-Backbone interact. energy: 5.142 local terms energy: -519.120867 where: bonds (distance) C4'-P energy: -137.073 bonds (distance) P-C4' energy: -137.887 flat angles C4'-P-C4' energy: -135.578 flat angles P-C4'-P energy: -68.566 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -3066.754937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.754937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.150284 (E_RNA) where: Base-Base interactions energy: -2206.705 where: short stacking energy: -887.293 Base-Backbone interact. energy: -5.118 local terms energy: -855.327149 where: bonds (distance) C4'-P energy: -159.254 bonds (distance) P-C4' energy: -162.172 flat angles C4'-P-C4' energy: -178.189 flat angles P-C4'-P energy: -130.247 tors. eta vs tors. theta energy: -225.465 Dist. restrs. and SS energy: 0.395 (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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2922.199729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.199729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.919490 (E_RNA) where: Base-Base interactions energy: -2033.456 where: short stacking energy: -878.993 Base-Backbone interact. energy: -2.513 local terms energy: -886.949939 where: bonds (distance) C4'-P energy: -139.839 bonds (distance) P-C4' energy: -167.969 flat angles C4'-P-C4' energy: -195.211 flat angles P-C4'-P energy: -126.000 tors. eta vs tors. theta energy: -257.932 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2864.705179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.705179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.184560 (E_RNA) where: Base-Base interactions energy: -2019.935 where: short stacking energy: -843.512 Base-Backbone interact. energy: -1.009 local terms energy: -844.240484 where: bonds (distance) C4'-P energy: -150.066 bonds (distance) P-C4' energy: -157.467 flat angles C4'-P-C4' energy: -192.093 flat angles P-C4'-P energy: -118.515 tors. eta vs tors. theta energy: -226.098 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2674.676983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.676983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.575841 (E_RNA) where: Base-Base interactions energy: -1830.804 where: short stacking energy: -838.317 Base-Backbone interact. energy: -1.309 local terms energy: -843.462132 where: bonds (distance) C4'-P energy: -148.472 bonds (distance) P-C4' energy: -161.076 flat angles C4'-P-C4' energy: -180.475 flat angles P-C4'-P energy: -114.187 tors. eta vs tors. theta energy: -239.252 Dist. restrs. and SS energy: 0.899 (S_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: 270 Temperature: 1.100000 Total energy: -2431.043565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.043565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.552632 (E_RNA) where: Base-Base interactions energy: -1693.296 where: short stacking energy: -724.024 Base-Backbone interact. energy: -3.282 local terms energy: -734.975092 where: bonds (distance) C4'-P energy: -140.697 bonds (distance) P-C4' energy: -130.879 flat angles C4'-P-C4' energy: -169.584 flat angles P-C4'-P energy: -112.430 tors. eta vs tors. theta energy: -181.385 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2410.235470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.235470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.735944 (E_RNA) where: Base-Base interactions energy: -1645.518 where: short stacking energy: -738.640 Base-Backbone interact. energy: -3.306 local terms energy: -761.912375 where: bonds (distance) C4'-P energy: -142.794 bonds (distance) P-C4' energy: -150.122 flat angles C4'-P-C4' energy: -171.397 flat angles P-C4'-P energy: -104.798 tors. eta vs tors. theta energy: -192.801 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2218.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.513770 (E_RNA) where: Base-Base interactions energy: -1507.193 where: short stacking energy: -654.195 Base-Backbone interact. energy: -1.235 local terms energy: -711.086134 where: bonds (distance) C4'-P energy: -133.407 bonds (distance) P-C4' energy: -148.287 flat angles C4'-P-C4' energy: -147.241 flat angles P-C4'-P energy: -111.160 tors. eta vs tors. theta energy: -170.992 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1843.185945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.185945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.159761 (E_RNA) where: Base-Base interactions energy: -1235.687 where: short stacking energy: -538.648 Base-Backbone interact. energy: 5.896 local terms energy: -614.368553 where: bonds (distance) C4'-P energy: -125.842 bonds (distance) P-C4' energy: -156.730 flat angles C4'-P-C4' energy: -145.552 flat angles P-C4'-P energy: -68.737 tors. eta vs tors. theta energy: -117.507 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1774.657937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.657937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.306473 (E_RNA) where: Base-Base interactions energy: -1171.766 where: short stacking energy: -524.808 Base-Backbone interact. energy: -0.729 local terms energy: -602.810638 where: bonds (distance) C4'-P energy: -137.538 bonds (distance) P-C4' energy: -118.529 flat angles C4'-P-C4' energy: -155.819 flat angles P-C4'-P energy: -86.899 tors. eta vs tors. theta energy: -104.025 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1321.719950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.719950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.265374 (E_RNA) where: Base-Base interactions energy: -812.341 where: short stacking energy: -375.387 Base-Backbone interact. energy: 2.293 local terms energy: -512.217550 where: bonds (distance) C4'-P energy: -132.173 bonds (distance) P-C4' energy: -136.845 flat angles C4'-P-C4' energy: -132.001 flat angles P-C4'-P energy: -63.835 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -3049.634535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.634535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.963246 (E_RNA) where: Base-Base interactions energy: -2167.372 where: short stacking energy: -878.956 Base-Backbone interact. energy: -3.896 local terms energy: -878.695156 where: bonds (distance) C4'-P energy: -165.399 bonds (distance) P-C4' energy: -172.090 flat angles C4'-P-C4' energy: -171.368 flat angles P-C4'-P energy: -124.567 tors. eta vs tors. theta energy: -245.271 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2905.568439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.568439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.813284 (E_RNA) where: Base-Base interactions energy: -2030.902 where: short stacking energy: -870.122 Base-Backbone interact. energy: -2.203 local terms energy: -872.708348 where: bonds (distance) C4'-P energy: -161.940 bonds (distance) P-C4' energy: -166.927 flat angles C4'-P-C4' energy: -181.886 flat angles P-C4'-P energy: -116.037 tors. eta vs tors. theta energy: -245.918 Dist. restrs. and SS energy: 0.245 (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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2830.334147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.334147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.554528 (E_RNA) where: Base-Base interactions energy: -2000.822 where: short stacking energy: -841.573 Base-Backbone interact. energy: -2.384 local terms energy: -827.348882 where: bonds (distance) C4'-P energy: -147.248 bonds (distance) P-C4' energy: -153.396 flat angles C4'-P-C4' energy: -180.260 flat angles P-C4'-P energy: -129.333 tors. eta vs tors. theta energy: -217.112 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2629.125211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.125211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.090683 (E_RNA) where: Base-Base interactions energy: -1824.638 where: short stacking energy: -779.694 Base-Backbone interact. energy: 4.073 local terms energy: -810.525490 where: bonds (distance) C4'-P energy: -155.286 bonds (distance) P-C4' energy: -160.304 flat angles C4'-P-C4' energy: -167.693 flat angles P-C4'-P energy: -120.523 tors. eta vs tors. theta energy: -206.719 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2478.900016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.900016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.624336 (E_RNA) where: Base-Base interactions energy: -1723.081 where: short stacking energy: -745.673 Base-Backbone interact. energy: 1.825 local terms energy: -758.368550 where: bonds (distance) C4'-P energy: -154.087 bonds (distance) P-C4' energy: -148.629 flat angles C4'-P-C4' energy: -170.757 flat angles P-C4'-P energy: -94.791 tors. eta vs tors. theta energy: -190.105 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2400.700474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.700474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.079315 (E_RNA) where: Base-Base interactions energy: -1659.700 where: short stacking energy: -740.310 Base-Backbone interact. energy: 4.209 local terms energy: -745.588242 where: bonds (distance) C4'-P energy: -125.170 bonds (distance) P-C4' energy: -148.560 flat angles C4'-P-C4' energy: -176.962 flat angles P-C4'-P energy: -99.856 tors. eta vs tors. theta energy: -195.039 Dist. restrs. and SS energy: 0.379 (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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2186.003190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.003190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.504326 (E_RNA) where: Base-Base interactions energy: -1469.461 where: short stacking energy: -643.455 Base-Backbone interact. energy: -1.685 local terms energy: -717.358267 where: bonds (distance) C4'-P energy: -155.083 bonds (distance) P-C4' energy: -137.216 flat angles C4'-P-C4' energy: -158.780 flat angles P-C4'-P energy: -102.992 tors. eta vs tors. theta energy: -163.287 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1935.251991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.251991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.391531 (E_RNA) where: Base-Base interactions energy: -1313.793 where: short stacking energy: -595.504 Base-Backbone interact. energy: -1.435 local terms energy: -622.163788 where: bonds (distance) C4'-P energy: -124.302 bonds (distance) P-C4' energy: -141.615 flat angles C4'-P-C4' energy: -144.692 flat angles P-C4'-P energy: -86.371 tors. eta vs tors. theta energy: -125.184 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1707.528322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.528322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.206524 (E_RNA) where: Base-Base interactions energy: -1125.280 where: short stacking energy: -495.514 Base-Backbone interact. energy: -5.412 local terms energy: -578.514462 where: bonds (distance) C4'-P energy: -131.971 bonds (distance) P-C4' energy: -131.182 flat angles C4'-P-C4' energy: -130.200 flat angles P-C4'-P energy: -87.148 tors. eta vs tors. theta energy: -98.013 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1380.683848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.683848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.349506 (E_RNA) where: Base-Base interactions energy: -848.657 where: short stacking energy: -428.732 Base-Backbone interact. energy: -1.036 local terms energy: -531.656369 where: bonds (distance) C4'-P energy: -119.326 bonds (distance) P-C4' energy: -139.633 flat angles C4'-P-C4' energy: -140.307 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -75.431 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -3058.889237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.889237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.112017 (E_RNA) where: Base-Base interactions energy: -2203.951 where: short stacking energy: -914.592 Base-Backbone interact. energy: -4.576 local terms energy: -850.585114 where: bonds (distance) C4'-P energy: -164.002 bonds (distance) P-C4' energy: -155.022 flat angles C4'-P-C4' energy: -177.029 flat angles P-C4'-P energy: -116.540 tors. eta vs tors. theta energy: -237.992 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2883.045189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.045189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.420422 (E_RNA) where: Base-Base interactions energy: -2035.816 where: short stacking energy: -849.573 Base-Backbone interact. energy: 0.384 local terms energy: -847.987929 where: bonds (distance) C4'-P energy: -152.523 bonds (distance) P-C4' energy: -160.545 flat angles C4'-P-C4' energy: -161.196 flat angles P-C4'-P energy: -127.461 tors. eta vs tors. theta energy: -246.263 Dist. restrs. and SS energy: 0.375 (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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2874.968469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.968469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.567548 (E_RNA) where: Base-Base interactions energy: -1999.285 where: short stacking energy: -837.877 Base-Backbone interact. energy: -2.109 local terms energy: -874.173644 where: bonds (distance) C4'-P energy: -172.807 bonds (distance) P-C4' energy: -161.454 flat angles C4'-P-C4' energy: -180.160 flat angles P-C4'-P energy: -130.355 tors. eta vs tors. theta energy: -229.397 Dist. restrs. and SS energy: 0.599 (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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2652.250426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.250426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.838016 (E_RNA) where: Base-Base interactions energy: -1823.198 where: short stacking energy: -763.576 Base-Backbone interact. energy: -0.524 local terms energy: -829.115522 where: bonds (distance) C4'-P energy: -153.416 bonds (distance) P-C4' energy: -158.080 flat angles C4'-P-C4' energy: -169.580 flat angles P-C4'-P energy: -125.674 tors. eta vs tors. theta energy: -222.366 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2446.574129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.403117 (E_RNA) where: Base-Base interactions energy: -1665.063 where: short stacking energy: -707.089 Base-Backbone interact. energy: -1.181 local terms energy: -781.159350 where: bonds (distance) C4'-P energy: -153.079 bonds (distance) P-C4' energy: -171.207 flat angles C4'-P-C4' energy: -172.803 flat angles P-C4'-P energy: -97.647 tors. eta vs tors. theta energy: -186.423 Dist. restrs. and SS energy: 0.829 (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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2356.050608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.050608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.705775 (E_RNA) where: Base-Base interactions energy: -1628.459 where: short stacking energy: -725.729 Base-Backbone interact. energy: -3.090 local terms energy: -725.156418 where: bonds (distance) C4'-P energy: -145.698 bonds (distance) P-C4' energy: -149.509 flat angles C4'-P-C4' energy: -156.083 flat angles P-C4'-P energy: -85.267 tors. eta vs tors. theta energy: -188.600 Dist. restrs. and SS energy: 0.655 (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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2158.020328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.020328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.603601 (E_RNA) where: Base-Base interactions energy: -1460.939 where: short stacking energy: -642.758 Base-Backbone interact. energy: -0.855 local terms energy: -697.809868 where: bonds (distance) C4'-P energy: -153.935 bonds (distance) P-C4' energy: -140.038 flat angles C4'-P-C4' energy: -150.226 flat angles P-C4'-P energy: -83.871 tors. eta vs tors. theta energy: -169.740 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1891.426885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.426885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.855870 (E_RNA) where: Base-Base interactions energy: -1291.950 where: short stacking energy: -562.606 Base-Backbone interact. energy: -0.566 local terms energy: -600.339345 where: bonds (distance) C4'-P energy: -140.479 bonds (distance) P-C4' energy: -128.602 flat angles C4'-P-C4' energy: -124.762 flat angles P-C4'-P energy: -103.646 tors. eta vs tors. theta energy: -102.850 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1761.861423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.861423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.624451 (E_RNA) where: Base-Base interactions energy: -1198.351 where: short stacking energy: -541.281 Base-Backbone interact. energy: 6.887 local terms energy: -571.160269 where: bonds (distance) C4'-P energy: -126.036 bonds (distance) P-C4' energy: -128.162 flat angles C4'-P-C4' energy: -129.081 flat angles P-C4'-P energy: -88.631 tors. eta vs tors. theta energy: -99.250 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1334.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.778383 (E_RNA) where: Base-Base interactions energy: -839.997 where: short stacking energy: -382.705 Base-Backbone interact. energy: 3.224 local terms energy: -498.005336 where: bonds (distance) C4'-P energy: -133.534 bonds (distance) P-C4' energy: -111.459 flat angles C4'-P-C4' energy: -129.260 flat angles P-C4'-P energy: -80.697 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -3097.429491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.429491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3097.736583 (E_RNA) where: Base-Base interactions energy: -2222.731 where: short stacking energy: -924.604 Base-Backbone interact. energy: -3.832 local terms energy: -871.172993 where: bonds (distance) C4'-P energy: -148.079 bonds (distance) P-C4' energy: -161.494 flat angles C4'-P-C4' energy: -190.604 flat angles P-C4'-P energy: -117.030 tors. eta vs tors. theta energy: -253.966 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2920.157169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.157169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.592547 (E_RNA) where: Base-Base interactions energy: -2050.006 where: short stacking energy: -888.972 Base-Backbone interact. energy: 2.833 local terms energy: -873.420277 where: bonds (distance) C4'-P energy: -173.235 bonds (distance) P-C4' energy: -166.321 flat angles C4'-P-C4' energy: -169.992 flat angles P-C4'-P energy: -119.540 tors. eta vs tors. theta energy: -244.332 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2845.920086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.920086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.186173 (E_RNA) where: Base-Base interactions energy: -2002.177 where: short stacking energy: -847.037 Base-Backbone interact. energy: 1.750 local terms energy: -845.759077 where: bonds (distance) C4'-P energy: -151.364 bonds (distance) P-C4' energy: -159.523 flat angles C4'-P-C4' energy: -177.993 flat angles P-C4'-P energy: -134.280 tors. eta vs tors. theta energy: -222.599 Dist. restrs. and SS energy: 0.266 (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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2671.896775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.896775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.254992 (E_RNA) where: Base-Base interactions energy: -1859.345 where: short stacking energy: -801.341 Base-Backbone interact. energy: -4.657 local terms energy: -808.253247 where: bonds (distance) C4'-P energy: -146.748 bonds (distance) P-C4' energy: -150.661 flat angles C4'-P-C4' energy: -178.521 flat angles P-C4'-P energy: -111.556 tors. eta vs tors. theta energy: -220.767 Dist. restrs. and SS energy: 0.358 (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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2492.757044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.757044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.475464 (E_RNA) where: Base-Base interactions energy: -1725.021 where: short stacking energy: -726.423 Base-Backbone interact. energy: -6.719 local terms energy: -761.735484 where: bonds (distance) C4'-P energy: -146.076 bonds (distance) P-C4' energy: -145.938 flat angles C4'-P-C4' energy: -163.740 flat angles P-C4'-P energy: -112.915 tors. eta vs tors. theta energy: -193.067 Dist. restrs. and SS energy: 0.718 (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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2368.911548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.911548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.669838 (E_RNA) where: Base-Base interactions energy: -1678.753 where: short stacking energy: -740.317 Base-Backbone interact. energy: 2.313 local terms energy: -693.229843 where: bonds (distance) C4'-P energy: -129.517 bonds (distance) P-C4' energy: -137.666 flat angles C4'-P-C4' energy: -145.825 flat angles P-C4'-P energy: -90.771 tors. eta vs tors. theta energy: -189.450 Dist. restrs. and SS energy: 0.758 (S_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: 273 Temperature: 1.200000 Total energy: -2148.902904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.902904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.281705 (E_RNA) where: Base-Base interactions energy: -1422.772 where: short stacking energy: -624.832 Base-Backbone interact. energy: 0.345 local terms energy: -729.855248 where: bonds (distance) C4'-P energy: -137.787 bonds (distance) P-C4' energy: -161.096 flat angles C4'-P-C4' energy: -158.007 flat angles P-C4'-P energy: -106.270 tors. eta vs tors. theta energy: -166.695 Dist. restrs. and SS energy: 3.379 (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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1860.562233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.562233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.158569 (E_RNA) where: Base-Base interactions energy: -1216.357 where: short stacking energy: -556.559 Base-Backbone interact. energy: -1.461 local terms energy: -643.340917 where: bonds (distance) C4'-P energy: -128.632 bonds (distance) P-C4' energy: -148.870 flat angles C4'-P-C4' energy: -148.764 flat angles P-C4'-P energy: -106.461 tors. eta vs tors. theta energy: -110.613 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1769.309486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.309486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.344371 (E_RNA) where: Base-Base interactions energy: -1199.653 where: short stacking energy: -532.785 Base-Backbone interact. energy: -1.106 local terms energy: -569.585430 where: bonds (distance) C4'-P energy: -111.759 bonds (distance) P-C4' energy: -140.584 flat angles C4'-P-C4' energy: -128.293 flat angles P-C4'-P energy: -90.380 tors. eta vs tors. theta energy: -98.569 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1262.085721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.848759 (E_RNA) where: Base-Base interactions energy: -750.761 where: short stacking energy: -358.690 Base-Backbone interact. energy: -1.394 local terms energy: -511.694124 where: bonds (distance) C4'-P energy: -128.082 bonds (distance) P-C4' energy: -146.516 flat angles C4'-P-C4' energy: -132.044 flat angles P-C4'-P energy: -75.346 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -3080.936136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.936136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.091349 (E_RNA) where: Base-Base interactions energy: -2190.712 where: short stacking energy: -873.735 Base-Backbone interact. energy: -4.565 local terms energy: -885.814819 where: bonds (distance) C4'-P energy: -148.210 bonds (distance) P-C4' energy: -175.321 flat angles C4'-P-C4' energy: -184.426 flat angles P-C4'-P energy: -131.346 tors. eta vs tors. theta energy: -246.511 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2955.896968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.896968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.441461 (E_RNA) where: Base-Base interactions energy: -2076.439 where: short stacking energy: -869.844 Base-Backbone interact. energy: -3.895 local terms energy: -876.107267 where: bonds (distance) C4'-P energy: -141.505 bonds (distance) P-C4' energy: -165.993 flat angles C4'-P-C4' energy: -190.128 flat angles P-C4'-P energy: -131.351 tors. eta vs tors. theta energy: -247.130 Dist. restrs. and SS energy: 0.544 (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: 274 Temperature: 1.000000 Total energy: -2882.543209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.543209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.903858 (E_RNA) where: Base-Base interactions energy: -2034.594 where: short stacking energy: -839.337 Base-Backbone interact. energy: -3.470 local terms energy: -844.840121 where: bonds (distance) C4'-P energy: -147.768 bonds (distance) P-C4' energy: -165.932 flat angles C4'-P-C4' energy: -180.241 flat angles P-C4'-P energy: -121.246 tors. eta vs tors. theta energy: -229.653 Dist. restrs. and SS energy: 0.361 (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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2658.990024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.990024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.553508 (E_RNA) where: Base-Base interactions energy: -1825.774 where: short stacking energy: -789.849 Base-Backbone interact. energy: -2.166 local terms energy: -831.612971 where: bonds (distance) C4'-P energy: -151.294 bonds (distance) P-C4' energy: -167.211 flat angles C4'-P-C4' energy: -177.698 flat angles P-C4'-P energy: -107.622 tors. eta vs tors. theta energy: -227.788 Dist. restrs. and SS energy: 0.563 (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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2465.073527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.073527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.865882 (E_RNA) where: Base-Base interactions energy: -1722.349 where: short stacking energy: -699.958 Base-Backbone interact. energy: 0.708 local terms energy: -744.224338 where: bonds (distance) C4'-P energy: -144.320 bonds (distance) P-C4' energy: -141.708 flat angles C4'-P-C4' energy: -158.119 flat angles P-C4'-P energy: -117.821 tors. eta vs tors. theta energy: -182.256 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2356.824578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.824578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.636984 (E_RNA) where: Base-Base interactions energy: -1622.360 where: short stacking energy: -708.538 Base-Backbone interact. energy: -2.933 local terms energy: -732.344270 where: bonds (distance) C4'-P energy: -123.538 bonds (distance) P-C4' energy: -146.480 flat angles C4'-P-C4' energy: -162.425 flat angles P-C4'-P energy: -108.643 tors. eta vs tors. theta energy: -191.259 Dist. restrs. and SS energy: 0.812 (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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2084.368185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.665907 (E_RNA) where: Base-Base interactions energy: -1408.732 where: short stacking energy: -621.214 Base-Backbone interact. energy: -2.086 local terms energy: -674.848323 where: bonds (distance) C4'-P energy: -127.181 bonds (distance) P-C4' energy: -136.902 flat angles C4'-P-C4' energy: -158.977 flat angles P-C4'-P energy: -96.059 tors. eta vs tors. theta energy: -155.728 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1824.699757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.699757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.920004 (E_RNA) where: Base-Base interactions energy: -1216.305 where: short stacking energy: -515.414 Base-Backbone interact. energy: -2.572 local terms energy: -606.043174 where: bonds (distance) C4'-P energy: -103.578 bonds (distance) P-C4' energy: -138.396 flat angles C4'-P-C4' energy: -148.494 flat angles P-C4'-P energy: -105.436 tors. eta vs tors. theta energy: -110.139 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1739.439731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.439731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.260084 (E_RNA) where: Base-Base interactions energy: -1150.479 where: short stacking energy: -531.536 Base-Backbone interact. energy: -5.538 local terms energy: -584.243265 where: bonds (distance) C4'-P energy: -117.412 bonds (distance) P-C4' energy: -141.063 flat angles C4'-P-C4' energy: -125.709 flat angles P-C4'-P energy: -80.485 tors. eta vs tors. theta energy: -119.575 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1319.429993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.429993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.183479 (E_RNA) where: Base-Base interactions energy: -788.145 where: short stacking energy: -379.239 Base-Backbone interact. energy: -5.087 local terms energy: -528.951626 where: bonds (distance) C4'-P energy: -133.260 bonds (distance) P-C4' energy: -140.943 flat angles C4'-P-C4' energy: -142.997 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -3070.337450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.337450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.809227 (E_RNA) where: Base-Base interactions energy: -2161.409 where: short stacking energy: -884.111 Base-Backbone interact. energy: -3.186 local terms energy: -906.214060 where: bonds (distance) C4'-P energy: -169.100 bonds (distance) P-C4' energy: -178.390 flat angles C4'-P-C4' energy: -191.273 flat angles P-C4'-P energy: -135.969 tors. eta vs tors. theta energy: -231.482 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2922.859027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.859027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.060539 (E_RNA) where: Base-Base interactions energy: -2041.532 where: short stacking energy: -872.022 Base-Backbone interact. energy: -1.782 local terms energy: -879.745875 where: bonds (distance) C4'-P energy: -147.826 bonds (distance) P-C4' energy: -169.755 flat angles C4'-P-C4' energy: -193.260 flat angles P-C4'-P energy: -127.988 tors. eta vs tors. theta energy: -240.917 Dist. restrs. and SS energy: 0.202 (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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2810.935450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.935450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.180340 (E_RNA) where: Base-Base interactions energy: -1982.582 where: short stacking energy: -828.826 Base-Backbone interact. energy: -0.737 local terms energy: -827.861766 where: bonds (distance) C4'-P energy: -153.204 bonds (distance) P-C4' energy: -162.561 flat angles C4'-P-C4' energy: -176.565 flat angles P-C4'-P energy: -125.280 tors. eta vs tors. theta energy: -210.252 Dist. restrs. and SS energy: 0.245 (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: 275 Temperature: 1.050000 Total energy: -2653.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.359532 (E_RNA) where: Base-Base interactions energy: -1874.094 where: short stacking energy: -775.105 Base-Backbone interact. energy: -1.827 local terms energy: -777.438490 where: bonds (distance) C4'-P energy: -129.064 bonds (distance) P-C4' energy: -147.145 flat angles C4'-P-C4' energy: -168.584 flat angles P-C4'-P energy: -116.804 tors. eta vs tors. theta energy: -215.842 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2476.619527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.619527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.038446 (E_RNA) where: Base-Base interactions energy: -1709.687 where: short stacking energy: -730.838 Base-Backbone interact. energy: -0.637 local terms energy: -766.714574 where: bonds (distance) C4'-P energy: -151.172 bonds (distance) P-C4' energy: -158.116 flat angles C4'-P-C4' energy: -173.392 flat angles P-C4'-P energy: -98.117 tors. eta vs tors. theta energy: -185.917 Dist. restrs. and SS energy: 0.419 (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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2294.106214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.106214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.588119 (E_RNA) where: Base-Base interactions energy: -1566.230 where: short stacking energy: -693.215 Base-Backbone interact. energy: 4.247 local terms energy: -732.605741 where: bonds (distance) C4'-P energy: -136.564 bonds (distance) P-C4' energy: -144.484 flat angles C4'-P-C4' energy: -164.766 flat angles P-C4'-P energy: -109.605 tors. eta vs tors. theta energy: -177.186 Dist. restrs. and SS energy: 0.482 (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: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2059.445976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.445976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.806941 (E_RNA) where: Base-Base interactions energy: -1406.679 where: short stacking energy: -615.606 Base-Backbone interact. energy: 0.764 local terms energy: -653.891772 where: bonds (distance) C4'-P energy: -135.137 bonds (distance) P-C4' energy: -122.676 flat angles C4'-P-C4' energy: -159.988 flat angles P-C4'-P energy: -93.599 tors. eta vs tors. theta energy: -142.491 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1794.815680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.815680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.653948 (E_RNA) where: Base-Base interactions energy: -1175.295 where: short stacking energy: -504.952 Base-Backbone interact. energy: 0.092 local terms energy: -621.450809 where: bonds (distance) C4'-P energy: -135.132 bonds (distance) P-C4' energy: -129.812 flat angles C4'-P-C4' energy: -156.484 flat angles P-C4'-P energy: -89.416 tors. eta vs tors. theta energy: -110.607 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1674.298093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.298093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.521345 (E_RNA) where: Base-Base interactions energy: -1110.583 where: short stacking energy: -479.059 Base-Backbone interact. energy: 1.808 local terms energy: -565.746171 where: bonds (distance) C4'-P energy: -121.293 bonds (distance) P-C4' energy: -143.127 flat angles C4'-P-C4' energy: -127.651 flat angles P-C4'-P energy: -103.040 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1343.004021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.004021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.667713 (E_RNA) where: Base-Base interactions energy: -815.942 where: short stacking energy: -379.614 Base-Backbone interact. energy: 5.625 local terms energy: -533.351193 where: bonds (distance) C4'-P energy: -132.337 bonds (distance) P-C4' energy: -157.869 flat angles C4'-P-C4' energy: -115.213 flat angles P-C4'-P energy: -79.490 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -3051.846047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.846047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.970293 (E_RNA) where: Base-Base interactions energy: -2179.869 where: short stacking energy: -865.960 Base-Backbone interact. energy: -0.890 local terms energy: -871.211161 where: bonds (distance) C4'-P energy: -162.768 bonds (distance) P-C4' energy: -165.219 flat angles C4'-P-C4' energy: -183.231 flat angles P-C4'-P energy: -124.833 tors. eta vs tors. theta energy: -235.161 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2911.886872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.886872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.349935 (E_RNA) where: Base-Base interactions energy: -2019.471 where: short stacking energy: -847.774 Base-Backbone interact. energy: -0.502 local terms energy: -892.376786 where: bonds (distance) C4'-P energy: -160.780 bonds (distance) P-C4' energy: -168.629 flat angles C4'-P-C4' energy: -190.229 flat angles P-C4'-P energy: -131.767 tors. eta vs tors. theta energy: -240.972 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2814.582930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.582930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.847237 (E_RNA) where: Base-Base interactions energy: -1998.926 where: short stacking energy: -822.813 Base-Backbone interact. energy: -3.448 local terms energy: -812.473669 where: bonds (distance) C4'-P energy: -140.091 bonds (distance) P-C4' energy: -155.419 flat angles C4'-P-C4' energy: -186.918 flat angles P-C4'-P energy: -122.643 tors. eta vs tors. theta energy: -207.403 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2675.600713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.600713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.464431 (E_RNA) where: Base-Base interactions energy: -1855.608 where: short stacking energy: -811.916 Base-Backbone interact. energy: -0.971 local terms energy: -819.885192 where: bonds (distance) C4'-P energy: -143.322 bonds (distance) P-C4' energy: -140.507 flat angles C4'-P-C4' energy: -186.893 flat angles P-C4'-P energy: -107.828 tors. eta vs tors. theta energy: -241.335 Dist. restrs. and SS energy: 0.864 (S_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: 276 Temperature: 1.100000 Total energy: -2462.159647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.159647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.587890 (E_RNA) where: Base-Base interactions energy: -1713.829 where: short stacking energy: -753.029 Base-Backbone interact. energy: -1.734 local terms energy: -748.025068 where: bonds (distance) C4'-P energy: -136.043 bonds (distance) P-C4' energy: -151.536 flat angles C4'-P-C4' energy: -158.040 flat angles P-C4'-P energy: -107.795 tors. eta vs tors. theta energy: -194.611 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2288.269426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.269426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.973322 (E_RNA) where: Base-Base interactions energy: -1551.938 where: short stacking energy: -715.519 Base-Backbone interact. energy: -2.979 local terms energy: -734.055667 where: bonds (distance) C4'-P energy: -138.262 bonds (distance) P-C4' energy: -164.402 flat angles C4'-P-C4' energy: -161.908 flat angles P-C4'-P energy: -94.464 tors. eta vs tors. theta energy: -175.020 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2072.475589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.475589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.024859 (E_RNA) where: Base-Base interactions energy: -1401.360 where: short stacking energy: -616.268 Base-Backbone interact. energy: -0.976 local terms energy: -670.689703 where: bonds (distance) C4'-P energy: -139.715 bonds (distance) P-C4' energy: -141.349 flat angles C4'-P-C4' energy: -144.347 flat angles P-C4'-P energy: -106.615 tors. eta vs tors. theta energy: -138.664 Dist. restrs. and SS energy: 0.549 (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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1846.029587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.029587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.750853 (E_RNA) where: Base-Base interactions energy: -1230.413 where: short stacking energy: -562.425 Base-Backbone interact. energy: -3.920 local terms energy: -612.417538 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -145.004 flat angles C4'-P-C4' energy: -135.646 flat angles P-C4'-P energy: -81.114 tors. eta vs tors. theta energy: -111.332 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1722.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.668024 (E_RNA) where: Base-Base interactions energy: -1155.734 where: short stacking energy: -511.936 Base-Backbone interact. energy: 2.196 local terms energy: -569.129858 where: bonds (distance) C4'-P energy: -110.816 bonds (distance) P-C4' energy: -139.022 flat angles C4'-P-C4' energy: -157.450 flat angles P-C4'-P energy: -66.235 tors. eta vs tors. theta energy: -95.607 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1306.612773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.612773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.070047 (E_RNA) where: Base-Base interactions energy: -824.779 where: short stacking energy: -389.605 Base-Backbone interact. energy: 0.647 local terms energy: -485.938543 where: bonds (distance) C4'-P energy: -125.528 bonds (distance) P-C4' energy: -120.450 flat angles C4'-P-C4' energy: -141.345 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -3053.349258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.349258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.685618 (E_RNA) where: Base-Base interactions energy: -2185.655 where: short stacking energy: -906.537 Base-Backbone interact. energy: -3.165 local terms energy: -864.865682 where: bonds (distance) C4'-P energy: -153.351 bonds (distance) P-C4' energy: -150.950 flat angles C4'-P-C4' energy: -191.065 flat angles P-C4'-P energy: -128.754 tors. eta vs tors. theta energy: -240.746 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2904.121167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.121167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.594127 (E_RNA) where: Base-Base interactions energy: -2017.856 where: short stacking energy: -838.324 Base-Backbone interact. energy: -3.583 local terms energy: -883.155411 where: bonds (distance) C4'-P energy: -150.515 bonds (distance) P-C4' energy: -170.269 flat angles C4'-P-C4' energy: -194.364 flat angles P-C4'-P energy: -130.808 tors. eta vs tors. theta energy: -237.199 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2844.199687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.199687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.972814 (E_RNA) where: Base-Base interactions energy: -2033.911 where: short stacking energy: -846.524 Base-Backbone interact. energy: -2.865 local terms energy: -808.196411 where: bonds (distance) C4'-P energy: -137.890 bonds (distance) P-C4' energy: -155.582 flat angles C4'-P-C4' energy: -178.951 flat angles P-C4'-P energy: -117.050 tors. eta vs tors. theta energy: -218.724 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2714.015674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.015674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.317149 (E_RNA) where: Base-Base interactions energy: -1892.206 where: short stacking energy: -809.709 Base-Backbone interact. energy: -1.715 local terms energy: -820.396950 where: bonds (distance) C4'-P energy: -155.959 bonds (distance) P-C4' energy: -136.212 flat angles C4'-P-C4' energy: -182.459 flat angles P-C4'-P energy: -115.936 tors. eta vs tors. theta energy: -229.831 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2493.054340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.054340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.348296 (E_RNA) where: Base-Base interactions energy: -1711.605 where: short stacking energy: -742.598 Base-Backbone interact. energy: -1.702 local terms energy: -781.041963 where: bonds (distance) C4'-P energy: -149.451 bonds (distance) P-C4' energy: -159.036 flat angles C4'-P-C4' energy: -163.662 flat angles P-C4'-P energy: -113.761 tors. eta vs tors. theta energy: -195.133 Dist. restrs. and SS energy: 1.294 (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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2316.620092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.620092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.932729 (E_RNA) where: Base-Base interactions energy: -1584.284 where: short stacking energy: -698.919 Base-Backbone interact. energy: -0.476 local terms energy: -732.173035 where: bonds (distance) C4'-P energy: -146.842 bonds (distance) P-C4' energy: -146.503 flat angles C4'-P-C4' energy: -155.413 flat angles P-C4'-P energy: -97.116 tors. eta vs tors. theta energy: -186.300 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2132.583302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.583302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.567907 (E_RNA) where: Base-Base interactions energy: -1447.819 where: short stacking energy: -612.185 Base-Backbone interact. energy: 0.961 local terms energy: -686.710246 where: bonds (distance) C4'-P energy: -131.343 bonds (distance) P-C4' energy: -155.771 flat angles C4'-P-C4' energy: -162.873 flat angles P-C4'-P energy: -99.420 tors. eta vs tors. theta energy: -137.302 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1872.609554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.609554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.182703 (E_RNA) where: Base-Base interactions energy: -1231.326 where: short stacking energy: -541.643 Base-Backbone interact. energy: 1.375 local terms energy: -643.232327 where: bonds (distance) C4'-P energy: -122.324 bonds (distance) P-C4' energy: -148.440 flat angles C4'-P-C4' energy: -167.088 flat angles P-C4'-P energy: -94.614 tors. eta vs tors. theta energy: -110.766 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1714.125158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.125158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.260741 (E_RNA) where: Base-Base interactions energy: -1111.474 where: short stacking energy: -510.690 Base-Backbone interact. energy: 4.062 local terms energy: -608.848313 where: bonds (distance) C4'-P energy: -127.750 bonds (distance) P-C4' energy: -145.035 flat angles C4'-P-C4' energy: -161.774 flat angles P-C4'-P energy: -81.384 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1294.518016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.518016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.412752 (E_RNA) where: Base-Base interactions energy: -758.371 where: short stacking energy: -396.606 Base-Backbone interact. energy: 3.168 local terms energy: -541.210017 where: bonds (distance) C4'-P energy: -114.351 bonds (distance) P-C4' energy: -124.445 flat angles C4'-P-C4' energy: -150.616 flat angles P-C4'-P energy: -88.824 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -3086.908134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.908134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.375846 (E_RNA) where: Base-Base interactions energy: -2189.505 where: short stacking energy: -891.926 Base-Backbone interact. energy: -3.473 local terms energy: -894.397381 where: bonds (distance) C4'-P energy: -169.580 bonds (distance) P-C4' energy: -167.350 flat angles C4'-P-C4' energy: -194.679 flat angles P-C4'-P energy: -119.629 tors. eta vs tors. theta energy: -243.160 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2936.469195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.469195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.119985 (E_RNA) where: Base-Base interactions energy: -2027.929 where: short stacking energy: -858.108 Base-Backbone interact. energy: -3.840 local terms energy: -905.350598 where: bonds (distance) C4'-P energy: -166.307 bonds (distance) P-C4' energy: -164.385 flat angles C4'-P-C4' energy: -197.227 flat angles P-C4'-P energy: -132.751 tors. eta vs tors. theta energy: -244.681 Dist. restrs. and SS energy: 0.651 (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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2817.215407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.215407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.540369 (E_RNA) where: Base-Base interactions energy: -2000.587 where: short stacking energy: -806.257 Base-Backbone interact. energy: -4.043 local terms energy: -812.909964 where: bonds (distance) C4'-P energy: -144.798 bonds (distance) P-C4' energy: -154.491 flat angles C4'-P-C4' energy: -181.544 flat angles P-C4'-P energy: -117.661 tors. eta vs tors. theta energy: -214.416 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2736.141178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.141178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.433498 (E_RNA) where: Base-Base interactions energy: -1885.986 where: short stacking energy: -801.310 Base-Backbone interact. energy: -4.645 local terms energy: -845.803037 where: bonds (distance) C4'-P energy: -161.701 bonds (distance) P-C4' energy: -160.950 flat angles C4'-P-C4' energy: -182.614 flat angles P-C4'-P energy: -109.205 tors. eta vs tors. theta energy: -231.333 Dist. restrs. and SS energy: 0.292 (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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2519.560150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.560150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.815594 (E_RNA) where: Base-Base interactions energy: -1758.809 where: short stacking energy: -745.214 Base-Backbone interact. energy: -5.260 local terms energy: -756.746199 where: bonds (distance) C4'-P energy: -126.648 bonds (distance) P-C4' energy: -159.621 flat angles C4'-P-C4' energy: -164.667 flat angles P-C4'-P energy: -111.843 tors. eta vs tors. theta energy: -193.968 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2363.118019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.118019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.665297 (E_RNA) where: Base-Base interactions energy: -1634.072 where: short stacking energy: -717.309 Base-Backbone interact. energy: -3.473 local terms energy: -726.120008 where: bonds (distance) C4'-P energy: -131.909 bonds (distance) P-C4' energy: -163.606 flat angles C4'-P-C4' energy: -167.312 flat angles P-C4'-P energy: -88.622 tors. eta vs tors. theta energy: -174.672 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2136.508382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.303958 (E_RNA) where: Base-Base interactions energy: -1451.604 where: short stacking energy: -645.161 Base-Backbone interact. energy: -3.041 local terms energy: -682.658906 where: bonds (distance) C4'-P energy: -141.726 bonds (distance) P-C4' energy: -140.899 flat angles C4'-P-C4' energy: -160.775 flat angles P-C4'-P energy: -85.008 tors. eta vs tors. theta energy: -154.250 Dist. restrs. and SS energy: 0.796 (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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1891.429710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.429710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.147624 (E_RNA) where: Base-Base interactions energy: -1268.202 where: short stacking energy: -550.485 Base-Backbone interact. energy: -3.871 local terms energy: -620.074673 where: bonds (distance) C4'-P energy: -115.391 bonds (distance) P-C4' energy: -160.101 flat angles C4'-P-C4' energy: -140.133 flat angles P-C4'-P energy: -86.130 tors. eta vs tors. theta energy: -118.319 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1651.492844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.492844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.879008 (E_RNA) where: Base-Base interactions energy: -1064.516 where: short stacking energy: -475.144 Base-Backbone interact. energy: -0.810 local terms energy: -587.553243 where: bonds (distance) C4'-P energy: -130.389 bonds (distance) P-C4' energy: -156.825 flat angles C4'-P-C4' energy: -124.238 flat angles P-C4'-P energy: -85.975 tors. eta vs tors. theta energy: -90.126 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1253.787076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.787076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.589827 (E_RNA) where: Base-Base interactions energy: -754.800 where: short stacking energy: -357.404 Base-Backbone interact. energy: 2.915 local terms energy: -502.704795 where: bonds (distance) C4'-P energy: -126.313 bonds (distance) P-C4' energy: -150.447 flat angles C4'-P-C4' energy: -146.492 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -3083.920193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.920193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.759792 (E_RNA) where: Base-Base interactions energy: -2185.635 where: short stacking energy: -877.520 Base-Backbone interact. energy: -6.125 local terms energy: -892.999560 where: bonds (distance) C4'-P energy: -163.065 bonds (distance) P-C4' energy: -159.539 flat angles C4'-P-C4' energy: -192.043 flat angles P-C4'-P energy: -127.693 tors. eta vs tors. theta energy: -250.659 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2935.063836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.063836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.889544 (E_RNA) where: Base-Base interactions energy: -2065.753 where: short stacking energy: -830.105 Base-Backbone interact. energy: -2.935 local terms energy: -867.201232 where: bonds (distance) C4'-P energy: -161.872 bonds (distance) P-C4' energy: -151.899 flat angles C4'-P-C4' energy: -190.791 flat angles P-C4'-P energy: -136.027 tors. eta vs tors. theta energy: -226.612 Dist. restrs. and SS energy: 0.826 (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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2860.256623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.256623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.781936 (E_RNA) where: Base-Base interactions energy: -2014.338 where: short stacking energy: -848.452 Base-Backbone interact. energy: -2.068 local terms energy: -844.375163 where: bonds (distance) C4'-P energy: -150.844 bonds (distance) P-C4' energy: -163.095 flat angles C4'-P-C4' energy: -173.522 flat angles P-C4'-P energy: -115.669 tors. eta vs tors. theta energy: -241.245 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2676.979809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.979809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.435493 (E_RNA) where: Base-Base interactions energy: -1864.823 where: short stacking energy: -807.649 Base-Backbone interact. energy: -4.646 local terms energy: -807.966214 where: bonds (distance) C4'-P energy: -130.169 bonds (distance) P-C4' energy: -162.501 flat angles C4'-P-C4' energy: -184.633 flat angles P-C4'-P energy: -117.899 tors. eta vs tors. theta energy: -212.764 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2470.496713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.496713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.045533 (E_RNA) where: Base-Base interactions energy: -1697.533 where: short stacking energy: -721.514 Base-Backbone interact. energy: -4.206 local terms energy: -769.306733 where: bonds (distance) C4'-P energy: -161.240 bonds (distance) P-C4' energy: -159.545 flat angles C4'-P-C4' energy: -158.743 flat angles P-C4'-P energy: -106.139 tors. eta vs tors. theta energy: -183.640 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2369.932303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.932303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.706144 (E_RNA) where: Base-Base interactions energy: -1625.792 where: short stacking energy: -749.484 Base-Backbone interact. energy: 2.649 local terms energy: -747.563028 where: bonds (distance) C4'-P energy: -138.963 bonds (distance) P-C4' energy: -130.948 flat angles C4'-P-C4' energy: -155.676 flat angles P-C4'-P energy: -125.280 tors. eta vs tors. theta energy: -196.696 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2178.652925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.652925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.571250 (E_RNA) where: Base-Base interactions energy: -1493.575 where: short stacking energy: -653.797 Base-Backbone interact. energy: -0.921 local terms energy: -685.074916 where: bonds (distance) C4'-P energy: -145.342 bonds (distance) P-C4' energy: -134.910 flat angles C4'-P-C4' energy: -154.198 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -164.662 Dist. restrs. and SS energy: 0.918 (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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1896.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.009524 (E_RNA) where: Base-Base interactions energy: -1282.853 where: short stacking energy: -549.538 Base-Backbone interact. energy: 6.433 local terms energy: -621.589065 where: bonds (distance) C4'-P energy: -136.072 bonds (distance) P-C4' energy: -150.883 flat angles C4'-P-C4' energy: -136.826 flat angles P-C4'-P energy: -100.636 tors. eta vs tors. theta energy: -97.172 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1651.877773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.877773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.038997 (E_RNA) where: Base-Base interactions energy: -1100.926 where: short stacking energy: -494.064 Base-Backbone interact. energy: -0.139 local terms energy: -551.973822 where: bonds (distance) C4'-P energy: -126.782 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -121.430 flat angles P-C4'-P energy: -92.490 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1272.978008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.208928 (E_RNA) where: Base-Base interactions energy: -773.825 where: short stacking energy: -370.599 Base-Backbone interact. energy: -1.771 local terms energy: -497.612853 where: bonds (distance) C4'-P energy: -138.721 bonds (distance) P-C4' energy: -98.667 flat angles C4'-P-C4' energy: -132.310 flat angles P-C4'-P energy: -95.071 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -3086.056029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.056029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3086.474930 (E_RNA) where: Base-Base interactions energy: -2180.951 where: short stacking energy: -910.639 Base-Backbone interact. energy: -1.117 local terms energy: -904.406963 where: bonds (distance) C4'-P energy: -167.601 bonds (distance) P-C4' energy: -168.428 flat angles C4'-P-C4' energy: -189.060 flat angles P-C4'-P energy: -135.694 tors. eta vs tors. theta energy: -243.624 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2913.823529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.823529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.397956 (E_RNA) where: Base-Base interactions energy: -2066.462 where: short stacking energy: -831.516 Base-Backbone interact. energy: -5.203 local terms energy: -842.732762 where: bonds (distance) C4'-P energy: -161.471 bonds (distance) P-C4' energy: -153.061 flat angles C4'-P-C4' energy: -179.401 flat angles P-C4'-P energy: -126.039 tors. eta vs tors. theta energy: -222.762 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2870.551067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.551067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.887300 (E_RNA) where: Base-Base interactions energy: -2037.307 where: short stacking energy: -856.910 Base-Backbone interact. energy: -4.982 local terms energy: -828.598719 where: bonds (distance) C4'-P energy: -146.306 bonds (distance) P-C4' energy: -156.279 flat angles C4'-P-C4' energy: -178.815 flat angles P-C4'-P energy: -113.261 tors. eta vs tors. theta energy: -233.938 Dist. restrs. and SS energy: 0.336 (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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2713.248693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.248693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.567506 (E_RNA) where: Base-Base interactions energy: -1890.251 where: short stacking energy: -810.872 Base-Backbone interact. energy: -2.237 local terms energy: -821.079990 where: bonds (distance) C4'-P energy: -151.287 bonds (distance) P-C4' energy: -146.117 flat angles C4'-P-C4' energy: -175.352 flat angles P-C4'-P energy: -111.686 tors. eta vs tors. theta energy: -236.639 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2500.610726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.610726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.515401 (E_RNA) where: Base-Base interactions energy: -1690.683 where: short stacking energy: -754.144 Base-Backbone interact. energy: -5.052 local terms energy: -805.780701 where: bonds (distance) C4'-P energy: -146.219 bonds (distance) P-C4' energy: -162.240 flat angles C4'-P-C4' energy: -167.113 flat angles P-C4'-P energy: -112.576 tors. eta vs tors. theta energy: -217.632 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2378.008795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.008795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.505802 (E_RNA) where: Base-Base interactions energy: -1636.927 where: short stacking energy: -699.729 Base-Backbone interact. energy: -2.441 local terms energy: -739.137489 where: bonds (distance) C4'-P energy: -144.377 bonds (distance) P-C4' energy: -138.757 flat angles C4'-P-C4' energy: -159.474 flat angles P-C4'-P energy: -110.231 tors. eta vs tors. theta energy: -186.299 Dist. restrs. and SS energy: 0.497 (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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2222.517432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.517432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.225068 (E_RNA) where: Base-Base interactions energy: -1513.980 where: short stacking energy: -652.674 Base-Backbone interact. energy: 2.117 local terms energy: -711.361968 where: bonds (distance) C4'-P energy: -132.553 bonds (distance) P-C4' energy: -147.285 flat angles C4'-P-C4' energy: -154.588 flat angles P-C4'-P energy: -112.527 tors. eta vs tors. theta energy: -164.410 Dist. restrs. and SS energy: 0.708 (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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1844.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.905413 (E_RNA) where: Base-Base interactions energy: -1233.149 where: short stacking energy: -545.644 Base-Backbone interact. energy: -0.867 local terms energy: -611.889675 where: bonds (distance) C4'-P energy: -139.754 bonds (distance) P-C4' energy: -131.269 flat angles C4'-P-C4' energy: -143.780 flat angles P-C4'-P energy: -95.263 tors. eta vs tors. theta energy: -101.824 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1664.584117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.584117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.098683 (E_RNA) where: Base-Base interactions energy: -1077.242 where: short stacking energy: -477.774 Base-Backbone interact. energy: 1.970 local terms energy: -589.827128 where: bonds (distance) C4'-P energy: -121.550 bonds (distance) P-C4' energy: -149.452 flat angles C4'-P-C4' energy: -150.729 flat angles P-C4'-P energy: -73.572 tors. eta vs tors. theta energy: -94.525 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1275.624618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.624618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.166762 (E_RNA) where: Base-Base interactions energy: -737.842 where: short stacking energy: -365.468 Base-Backbone interact. energy: 2.055 local terms energy: -541.380116 where: bonds (distance) C4'-P energy: -153.247 bonds (distance) P-C4' energy: -143.691 flat angles C4'-P-C4' energy: -118.437 flat angles P-C4'-P energy: -89.961 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -3092.473990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.473990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.893432 (E_RNA) where: Base-Base interactions energy: -2205.243 where: short stacking energy: -887.213 Base-Backbone interact. energy: -7.761 local terms energy: -879.889628 where: bonds (distance) C4'-P energy: -146.537 bonds (distance) P-C4' energy: -168.622 flat angles C4'-P-C4' energy: -183.212 flat angles P-C4'-P energy: -139.943 tors. eta vs tors. theta energy: -241.575 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2890.309856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.309856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.884867 (E_RNA) where: Base-Base interactions energy: -2044.778 where: short stacking energy: -824.831 Base-Backbone interact. energy: -3.375 local terms energy: -842.732505 where: bonds (distance) C4'-P energy: -157.324 bonds (distance) P-C4' energy: -152.725 flat angles C4'-P-C4' energy: -186.796 flat angles P-C4'-P energy: -117.692 tors. eta vs tors. theta energy: -228.195 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2877.972037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.972037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.509291 (E_RNA) where: Base-Base interactions energy: -2041.584 where: short stacking energy: -849.959 Base-Backbone interact. energy: 3.154 local terms energy: -840.079053 where: bonds (distance) C4'-P energy: -136.143 bonds (distance) P-C4' energy: -161.897 flat angles C4'-P-C4' energy: -180.229 flat angles P-C4'-P energy: -121.919 tors. eta vs tors. theta energy: -239.892 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2731.633532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.633532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.062685 (E_RNA) where: Base-Base interactions energy: -1891.187 where: short stacking energy: -826.156 Base-Backbone interact. energy: -5.158 local terms energy: -835.717257 where: bonds (distance) C4'-P energy: -155.642 bonds (distance) P-C4' energy: -145.157 flat angles C4'-P-C4' energy: -176.018 flat angles P-C4'-P energy: -118.096 tors. eta vs tors. theta energy: -240.804 Dist. restrs. and SS energy: 0.429 (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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2502.892655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.892655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.852898 (E_RNA) where: Base-Base interactions energy: -1752.872 where: short stacking energy: -765.828 Base-Backbone interact. energy: -5.956 local terms energy: -745.024871 where: bonds (distance) C4'-P energy: -128.621 bonds (distance) P-C4' energy: -153.426 flat angles C4'-P-C4' energy: -157.526 flat angles P-C4'-P energy: -115.103 tors. eta vs tors. theta energy: -190.349 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2387.188016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.188016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.119365 (E_RNA) where: Base-Base interactions energy: -1641.745 where: short stacking energy: -725.121 Base-Backbone interact. energy: -4.865 local terms energy: -741.509692 where: bonds (distance) C4'-P energy: -110.556 bonds (distance) P-C4' energy: -137.901 flat angles C4'-P-C4' energy: -178.898 flat angles P-C4'-P energy: -124.081 tors. eta vs tors. theta energy: -190.074 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2297.170632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.170632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.267126 (E_RNA) where: Base-Base interactions energy: -1593.905 where: short stacking energy: -663.826 Base-Backbone interact. energy: -1.448 local terms energy: -702.914901 where: bonds (distance) C4'-P energy: -128.311 bonds (distance) P-C4' energy: -145.684 flat angles C4'-P-C4' energy: -163.640 flat angles P-C4'-P energy: -102.087 tors. eta vs tors. theta energy: -163.192 Dist. restrs. and SS energy: 1.096 (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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1826.782893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.782893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.420208 (E_RNA) where: Base-Base interactions energy: -1202.917 where: short stacking energy: -550.675 Base-Backbone interact. energy: 2.314 local terms energy: -626.817533 where: bonds (distance) C4'-P energy: -139.089 bonds (distance) P-C4' energy: -143.219 flat angles C4'-P-C4' energy: -145.529 flat angles P-C4'-P energy: -89.973 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1715.404467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.404467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.834284 (E_RNA) where: Base-Base interactions energy: -1100.405 where: short stacking energy: -471.615 Base-Backbone interact. energy: -0.685 local terms energy: -614.744908 where: bonds (distance) C4'-P energy: -147.030 bonds (distance) P-C4' energy: -139.869 flat angles C4'-P-C4' energy: -144.485 flat angles P-C4'-P energy: -89.333 tors. eta vs tors. theta energy: -94.028 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1314.250254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.250254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.823779 (E_RNA) where: Base-Base interactions energy: -809.889 where: short stacking energy: -386.830 Base-Backbone interact. energy: 3.432 local terms energy: -508.366480 where: bonds (distance) C4'-P energy: -111.827 bonds (distance) P-C4' energy: -119.442 flat angles C4'-P-C4' energy: -145.950 flat angles P-C4'-P energy: -78.515 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -3077.069467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.069467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.456377 (E_RNA) where: Base-Base interactions energy: -2195.197 where: short stacking energy: -914.281 Base-Backbone interact. energy: -3.361 local terms energy: -878.897475 where: bonds (distance) C4'-P energy: -158.613 bonds (distance) P-C4' energy: -172.752 flat angles C4'-P-C4' energy: -180.977 flat angles P-C4'-P energy: -125.376 tors. eta vs tors. theta energy: -241.180 Dist. restrs. and SS energy: 0.387 (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: 282 Temperature: 0.950000 Total energy: -2933.863449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.863449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.330165 (E_RNA) where: Base-Base interactions energy: -2105.452 where: short stacking energy: -866.911 Base-Backbone interact. energy: 1.205 local terms energy: -830.082739 where: bonds (distance) C4'-P energy: -162.134 bonds (distance) P-C4' energy: -153.558 flat angles C4'-P-C4' energy: -187.674 flat angles P-C4'-P energy: -116.728 tors. eta vs tors. theta energy: -209.988 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2852.980998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.980998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.144731 (E_RNA) where: Base-Base interactions energy: -2026.085 where: short stacking energy: -861.040 Base-Backbone interact. energy: -2.707 local terms energy: -825.352653 where: bonds (distance) C4'-P energy: -146.636 bonds (distance) P-C4' energy: -163.197 flat angles C4'-P-C4' energy: -166.568 flat angles P-C4'-P energy: -108.646 tors. eta vs tors. theta energy: -240.304 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2700.258161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.258161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.323385 (E_RNA) where: Base-Base interactions energy: -1872.249 where: short stacking energy: -800.663 Base-Backbone interact. energy: -2.418 local terms energy: -826.655993 where: bonds (distance) C4'-P energy: -138.355 bonds (distance) P-C4' energy: -155.655 flat angles C4'-P-C4' energy: -176.109 flat angles P-C4'-P energy: -124.133 tors. eta vs tors. theta energy: -232.405 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2495.067790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.067790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.024502 (E_RNA) where: Base-Base interactions energy: -1727.491 where: short stacking energy: -718.830 Base-Backbone interact. energy: -3.566 local terms energy: -764.967881 where: bonds (distance) C4'-P energy: -142.079 bonds (distance) P-C4' energy: -144.740 flat angles C4'-P-C4' energy: -163.479 flat angles P-C4'-P energy: -111.401 tors. eta vs tors. theta energy: -203.268 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2357.967037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.967037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.691955 (E_RNA) where: Base-Base interactions energy: -1633.214 where: short stacking energy: -676.659 Base-Backbone interact. energy: 2.244 local terms energy: -727.722115 where: bonds (distance) C4'-P energy: -140.925 bonds (distance) P-C4' energy: -154.990 flat angles C4'-P-C4' energy: -159.439 flat angles P-C4'-P energy: -98.351 tors. eta vs tors. theta energy: -174.017 Dist. restrs. and SS energy: 0.725 (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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2239.972369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.972369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.321420 (E_RNA) where: Base-Base interactions energy: -1546.424 where: short stacking energy: -658.706 Base-Backbone interact. energy: 4.971 local terms energy: -698.868902 where: bonds (distance) C4'-P energy: -144.339 bonds (distance) P-C4' energy: -149.782 flat angles C4'-P-C4' energy: -162.498 flat angles P-C4'-P energy: -103.575 tors. eta vs tors. theta energy: -138.674 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1801.833989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.833989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.597216 (E_RNA) where: Base-Base interactions energy: -1208.507 where: short stacking energy: -526.939 Base-Backbone interact. energy: -1.233 local terms energy: -592.856835 where: bonds (distance) C4'-P energy: -117.828 bonds (distance) P-C4' energy: -139.705 flat angles C4'-P-C4' energy: -151.490 flat angles P-C4'-P energy: -83.888 tors. eta vs tors. theta energy: -99.945 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1627.798657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.798657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.334080 (E_RNA) where: Base-Base interactions energy: -1069.459 where: short stacking energy: -473.241 Base-Backbone interact. energy: -0.408 local terms energy: -558.466530 where: bonds (distance) C4'-P energy: -132.204 bonds (distance) P-C4' energy: -136.990 flat angles C4'-P-C4' energy: -126.553 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1285.875016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.875016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.539509 (E_RNA) where: Base-Base interactions energy: -777.453 where: short stacking energy: -350.286 Base-Backbone interact. energy: 1.443 local terms energy: -510.529064 where: bonds (distance) C4'-P energy: -130.261 bonds (distance) P-C4' energy: -161.897 flat angles C4'-P-C4' energy: -119.144 flat angles P-C4'-P energy: -54.865 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -3060.794489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.794489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.225019 (E_RNA) where: Base-Base interactions energy: -2172.273 where: short stacking energy: -889.912 Base-Backbone interact. energy: -2.375 local terms energy: -886.576558 where: bonds (distance) C4'-P energy: -167.839 bonds (distance) P-C4' energy: -171.415 flat angles C4'-P-C4' energy: -182.385 flat angles P-C4'-P energy: -137.333 tors. eta vs tors. theta energy: -227.605 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2923.458210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.458210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.576012 (E_RNA) where: Base-Base interactions energy: -2080.065 where: short stacking energy: -830.352 Base-Backbone interact. energy: -0.635 local terms energy: -842.876287 where: bonds (distance) C4'-P energy: -152.606 bonds (distance) P-C4' energy: -158.695 flat angles C4'-P-C4' energy: -179.113 flat angles P-C4'-P energy: -128.317 tors. eta vs tors. theta energy: -224.145 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2858.378533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.378533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.689917 (E_RNA) where: Base-Base interactions energy: -1987.550 where: short stacking energy: -853.003 Base-Backbone interact. energy: -4.083 local terms energy: -867.056744 where: bonds (distance) C4'-P energy: -155.708 bonds (distance) P-C4' energy: -164.269 flat angles C4'-P-C4' energy: -187.782 flat angles P-C4'-P energy: -122.313 tors. eta vs tors. theta energy: -236.984 Dist. restrs. and SS energy: 0.311 (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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2734.598347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.598347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.806454 (E_RNA) where: Base-Base interactions energy: -1893.355 where: short stacking energy: -826.519 Base-Backbone interact. energy: -4.319 local terms energy: -838.132291 where: bonds (distance) C4'-P energy: -136.675 bonds (distance) P-C4' energy: -163.459 flat angles C4'-P-C4' energy: -182.371 flat angles P-C4'-P energy: -120.323 tors. eta vs tors. theta energy: -235.305 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2505.680218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.680218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.168203 (E_RNA) where: Base-Base interactions energy: -1739.848 where: short stacking energy: -767.550 Base-Backbone interact. energy: -7.371 local terms energy: -758.949193 where: bonds (distance) C4'-P energy: -132.158 bonds (distance) P-C4' energy: -167.296 flat angles C4'-P-C4' energy: -151.959 flat angles P-C4'-P energy: -109.748 tors. eta vs tors. theta energy: -197.789 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2361.949126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.949126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.754761 (E_RNA) where: Base-Base interactions energy: -1618.086 where: short stacking energy: -711.883 Base-Backbone interact. energy: -2.262 local terms energy: -742.407345 where: bonds (distance) C4'-P energy: -140.819 bonds (distance) P-C4' energy: -140.862 flat angles C4'-P-C4' energy: -158.187 flat angles P-C4'-P energy: -109.999 tors. eta vs tors. theta energy: -192.539 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2290.246867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.246867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.511831 (E_RNA) where: Base-Base interactions energy: -1596.619 where: short stacking energy: -691.729 Base-Backbone interact. energy: 1.300 local terms energy: -695.192678 where: bonds (distance) C4'-P energy: -138.839 bonds (distance) P-C4' energy: -128.808 flat angles C4'-P-C4' energy: -148.583 flat angles P-C4'-P energy: -100.320 tors. eta vs tors. theta energy: -178.643 Dist. restrs. and SS energy: 0.265 (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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1765.095849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.095849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.480878 (E_RNA) where: Base-Base interactions energy: -1123.698 where: short stacking energy: -501.122 Base-Backbone interact. energy: -0.948 local terms energy: -640.835199 where: bonds (distance) C4'-P energy: -145.458 bonds (distance) P-C4' energy: -132.763 flat angles C4'-P-C4' energy: -164.479 flat angles P-C4'-P energy: -92.390 tors. eta vs tors. theta energy: -105.746 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1682.298199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.298199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.360699 (E_RNA) where: Base-Base interactions energy: -1092.223 where: short stacking energy: -457.588 Base-Backbone interact. energy: -2.181 local terms energy: -588.956455 where: bonds (distance) C4'-P energy: -134.035 bonds (distance) P-C4' energy: -151.695 flat angles C4'-P-C4' energy: -129.287 flat angles P-C4'-P energy: -93.028 tors. eta vs tors. theta energy: -80.911 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1258.551056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.551056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.061966 (E_RNA) where: Base-Base interactions energy: -764.856 where: short stacking energy: -357.338 Base-Backbone interact. energy: -4.863 local terms energy: -492.342548 where: bonds (distance) C4'-P energy: -122.095 bonds (distance) P-C4' energy: -119.365 flat angles C4'-P-C4' energy: -116.822 flat angles P-C4'-P energy: -98.683 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -3036.303226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.303226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.427380 (E_RNA) where: Base-Base interactions energy: -2131.542 where: short stacking energy: -907.575 Base-Backbone interact. energy: -4.734 local terms energy: -900.151863 where: bonds (distance) C4'-P energy: -147.446 bonds (distance) P-C4' energy: -175.441 flat angles C4'-P-C4' energy: -208.310 flat angles P-C4'-P energy: -129.415 tors. eta vs tors. theta energy: -239.540 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2905.839638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.839638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.340181 (E_RNA) where: Base-Base interactions energy: -2055.801 where: short stacking energy: -866.263 Base-Backbone interact. energy: -2.745 local terms energy: -847.794169 where: bonds (distance) C4'-P energy: -171.170 bonds (distance) P-C4' energy: -150.228 flat angles C4'-P-C4' energy: -178.087 flat angles P-C4'-P energy: -121.529 tors. eta vs tors. theta energy: -226.781 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2874.196334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.196334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.617492 (E_RNA) where: Base-Base interactions energy: -1997.981 where: short stacking energy: -844.173 Base-Backbone interact. energy: -2.709 local terms energy: -873.927425 where: bonds (distance) C4'-P energy: -169.617 bonds (distance) P-C4' energy: -153.776 flat angles C4'-P-C4' energy: -190.653 flat angles P-C4'-P energy: -128.989 tors. eta vs tors. theta energy: -230.891 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2736.167948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.167948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.379122 (E_RNA) where: Base-Base interactions energy: -1917.494 where: short stacking energy: -810.813 Base-Backbone interact. energy: -3.028 local terms energy: -815.856768 where: bonds (distance) C4'-P energy: -144.499 bonds (distance) P-C4' energy: -155.028 flat angles C4'-P-C4' energy: -183.815 flat angles P-C4'-P energy: -101.080 tors. eta vs tors. theta energy: -231.435 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2413.463182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.463182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.864392 (E_RNA) where: Base-Base interactions energy: -1663.434 where: short stacking energy: -683.464 Base-Backbone interact. energy: -3.095 local terms energy: -747.335602 where: bonds (distance) C4'-P energy: -130.904 bonds (distance) P-C4' energy: -157.099 flat angles C4'-P-C4' energy: -157.093 flat angles P-C4'-P energy: -110.401 tors. eta vs tors. theta energy: -191.839 Dist. restrs. and SS energy: 0.401 (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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2374.622499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.622499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.106556 (E_RNA) where: Base-Base interactions energy: -1646.149 where: short stacking energy: -699.372 Base-Backbone interact. energy: -0.261 local terms energy: -728.696786 where: bonds (distance) C4'-P energy: -138.149 bonds (distance) P-C4' energy: -144.863 flat angles C4'-P-C4' energy: -132.610 flat angles P-C4'-P energy: -114.738 tors. eta vs tors. theta energy: -198.336 Dist. restrs. and SS energy: 0.484 (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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2315.838842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.838842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.670978 (E_RNA) where: Base-Base interactions energy: -1591.155 where: short stacking energy: -705.058 Base-Backbone interact. energy: -1.830 local terms energy: -723.686582 where: bonds (distance) C4'-P energy: -131.486 bonds (distance) P-C4' energy: -133.097 flat angles C4'-P-C4' energy: -179.178 flat angles P-C4'-P energy: -99.274 tors. eta vs tors. theta energy: -180.652 Dist. restrs. and SS energy: 0.832 (S_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: 284 Temperature: 1.250000 Total energy: -1760.256104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.256104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.290521 (E_RNA) where: Base-Base interactions energy: -1138.532 where: short stacking energy: -534.775 Base-Backbone interact. energy: -2.279 local terms energy: -620.479854 where: bonds (distance) C4'-P energy: -138.347 bonds (distance) P-C4' energy: -145.672 flat angles C4'-P-C4' energy: -127.754 flat angles P-C4'-P energy: -94.728 tors. eta vs tors. theta energy: -113.979 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1717.535636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.535636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.335461 (E_RNA) where: Base-Base interactions energy: -1143.734 where: short stacking energy: -503.662 Base-Backbone interact. energy: 0.369 local terms energy: -574.970516 where: bonds (distance) C4'-P energy: -132.413 bonds (distance) P-C4' energy: -129.266 flat angles C4'-P-C4' energy: -135.431 flat angles P-C4'-P energy: -91.690 tors. eta vs tors. theta energy: -86.171 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1282.007181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.007181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.528895 (E_RNA) where: Base-Base interactions energy: -779.102 where: short stacking energy: -392.708 Base-Backbone interact. energy: 1.392 local terms energy: -504.819334 where: bonds (distance) C4'-P energy: -137.543 bonds (distance) P-C4' energy: -133.464 flat angles C4'-P-C4' energy: -116.232 flat angles P-C4'-P energy: -72.633 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.522 (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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -3038.380248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.380248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.677458 (E_RNA) where: Base-Base interactions energy: -2182.553 where: short stacking energy: -884.080 Base-Backbone interact. energy: -4.081 local terms energy: -852.043952 where: bonds (distance) C4'-P energy: -157.258 bonds (distance) P-C4' energy: -157.742 flat angles C4'-P-C4' energy: -180.697 flat angles P-C4'-P energy: -124.181 tors. eta vs tors. theta energy: -232.166 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -2905.976652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.976652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.347680 (E_RNA) where: Base-Base interactions energy: -2062.041 where: short stacking energy: -851.115 Base-Backbone interact. energy: -2.514 local terms energy: -841.792798 where: bonds (distance) C4'-P energy: -155.010 bonds (distance) P-C4' energy: -163.225 flat angles C4'-P-C4' energy: -180.514 flat angles P-C4'-P energy: -119.427 tors. eta vs tors. theta energy: -223.617 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2860.562364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.562364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.311277 (E_RNA) where: Base-Base interactions energy: -1996.714 where: short stacking energy: -825.042 Base-Backbone interact. energy: -3.005 local terms energy: -861.592996 where: bonds (distance) C4'-P energy: -147.999 bonds (distance) P-C4' energy: -155.545 flat angles C4'-P-C4' energy: -174.710 flat angles P-C4'-P energy: -138.988 tors. eta vs tors. theta energy: -244.351 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2747.470672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.470672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.806540 (E_RNA) where: Base-Base interactions energy: -1915.551 where: short stacking energy: -827.668 Base-Backbone interact. energy: -2.305 local terms energy: -829.950658 where: bonds (distance) C4'-P energy: -128.667 bonds (distance) P-C4' energy: -152.491 flat angles C4'-P-C4' energy: -190.788 flat angles P-C4'-P energy: -111.023 tors. eta vs tors. theta energy: -246.982 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2427.873366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.873366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.413500 (E_RNA) where: Base-Base interactions energy: -1659.160 where: short stacking energy: -730.463 Base-Backbone interact. energy: -1.761 local terms energy: -768.492015 where: bonds (distance) C4'-P energy: -148.609 bonds (distance) P-C4' energy: -139.183 flat angles C4'-P-C4' energy: -171.792 flat angles P-C4'-P energy: -110.651 tors. eta vs tors. theta energy: -198.257 Dist. restrs. and SS energy: 1.540 (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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2402.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.891326 (E_RNA) where: Base-Base interactions energy: -1602.767 where: short stacking energy: -712.022 Base-Backbone interact. energy: -3.652 local terms energy: -796.472567 where: bonds (distance) C4'-P energy: -155.527 bonds (distance) P-C4' energy: -145.397 flat angles C4'-P-C4' energy: -173.348 flat angles P-C4'-P energy: -108.847 tors. eta vs tors. theta energy: -213.353 Dist. restrs. and SS energy: 0.233 (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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2278.003055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.003055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.250230 (E_RNA) where: Base-Base interactions energy: -1551.950 where: short stacking energy: -674.513 Base-Backbone interact. energy: -0.913 local terms energy: -726.387081 where: bonds (distance) C4'-P energy: -135.220 bonds (distance) P-C4' energy: -157.427 flat angles C4'-P-C4' energy: -156.361 flat angles P-C4'-P energy: -101.221 tors. eta vs tors. theta energy: -176.158 Dist. restrs. and SS energy: 1.247 (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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1814.804776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.804776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.946770 (E_RNA) where: Base-Base interactions energy: -1191.042 where: short stacking energy: -559.211 Base-Backbone interact. energy: -2.427 local terms energy: -621.477970 where: bonds (distance) C4'-P energy: -126.102 bonds (distance) P-C4' energy: -128.403 flat angles C4'-P-C4' energy: -153.058 flat angles P-C4'-P energy: -96.158 tors. eta vs tors. theta energy: -117.757 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1663.199826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.199826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.404626 (E_RNA) where: Base-Base interactions energy: -1102.748 where: short stacking energy: -496.153 Base-Backbone interact. energy: 3.241 local terms energy: -564.897656 where: bonds (distance) C4'-P energy: -120.946 bonds (distance) P-C4' energy: -128.270 flat angles C4'-P-C4' energy: -129.192 flat angles P-C4'-P energy: -81.749 tors. eta vs tors. theta energy: -104.741 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1352.195102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.195102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.707643 (E_RNA) where: Base-Base interactions energy: -837.391 where: short stacking energy: -408.457 Base-Backbone interact. energy: 1.826 local terms energy: -517.142609 where: bonds (distance) C4'-P energy: -138.211 bonds (distance) P-C4' energy: -148.540 flat angles C4'-P-C4' energy: -117.233 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -3026.798729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.798729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.262962 (E_RNA) where: Base-Base interactions energy: -2142.089 where: short stacking energy: -882.015 Base-Backbone interact. energy: -6.312 local terms energy: -878.861919 where: bonds (distance) C4'-P energy: -163.409 bonds (distance) P-C4' energy: -172.765 flat angles C4'-P-C4' energy: -184.440 flat angles P-C4'-P energy: -124.669 tors. eta vs tors. theta energy: -233.580 Dist. restrs. and SS energy: 0.464 (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: 286 Temperature: 0.950000 Total energy: -2957.218498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.218498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.943516 (E_RNA) where: Base-Base interactions energy: -2086.445 where: short stacking energy: -869.070 Base-Backbone interact. energy: -3.218 local terms energy: -868.280077 where: bonds (distance) C4'-P energy: -155.325 bonds (distance) P-C4' energy: -160.174 flat angles C4'-P-C4' energy: -189.694 flat angles P-C4'-P energy: -133.597 tors. eta vs tors. theta energy: -229.490 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2835.976179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.976179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.431302 (E_RNA) where: Base-Base interactions energy: -1991.953 where: short stacking energy: -807.598 Base-Backbone interact. energy: -1.237 local terms energy: -843.241129 where: bonds (distance) C4'-P energy: -147.514 bonds (distance) P-C4' energy: -172.579 flat angles C4'-P-C4' energy: -180.495 flat angles P-C4'-P energy: -117.287 tors. eta vs tors. theta energy: -225.365 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2787.152546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.152546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.935758 (E_RNA) where: Base-Base interactions energy: -1964.395 where: short stacking energy: -856.515 Base-Backbone interact. energy: -3.068 local terms energy: -820.472861 where: bonds (distance) C4'-P energy: -134.558 bonds (distance) P-C4' energy: -146.832 flat angles C4'-P-C4' energy: -168.070 flat angles P-C4'-P energy: -107.988 tors. eta vs tors. theta energy: -263.024 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2424.440820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.440820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.717602 (E_RNA) where: Base-Base interactions energy: -1658.782 where: short stacking energy: -753.225 Base-Backbone interact. energy: -2.268 local terms energy: -763.667872 where: bonds (distance) C4'-P energy: -142.301 bonds (distance) P-C4' energy: -145.155 flat angles C4'-P-C4' energy: -176.060 flat angles P-C4'-P energy: -94.340 tors. eta vs tors. theta energy: -205.812 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2363.237277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.237277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.102876 (E_RNA) where: Base-Base interactions energy: -1627.924 where: short stacking energy: -703.959 Base-Backbone interact. energy: 13.179 local terms energy: -749.358553 where: bonds (distance) C4'-P energy: -136.255 bonds (distance) P-C4' energy: -145.801 flat angles C4'-P-C4' energy: -170.376 flat angles P-C4'-P energy: -117.508 tors. eta vs tors. theta energy: -179.418 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2265.910821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.910821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.481568 (E_RNA) where: Base-Base interactions energy: -1567.302 where: short stacking energy: -649.713 Base-Backbone interact. energy: 0.766 local terms energy: -699.945473 where: bonds (distance) C4'-P energy: -145.708 bonds (distance) P-C4' energy: -143.367 flat angles C4'-P-C4' energy: -147.635 flat angles P-C4'-P energy: -109.632 tors. eta vs tors. theta energy: -153.603 Dist. restrs. and SS energy: 0.571 (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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1876.446388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.446388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.326542 (E_RNA) where: Base-Base interactions energy: -1277.386 where: short stacking energy: -543.573 Base-Backbone interact. energy: 1.132 local terms energy: -601.073265 where: bonds (distance) C4'-P energy: -129.331 bonds (distance) P-C4' energy: -147.902 flat angles C4'-P-C4' energy: -132.517 flat angles P-C4'-P energy: -86.372 tors. eta vs tors. theta energy: -104.951 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1657.216997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.216997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.222572 (E_RNA) where: Base-Base interactions energy: -1061.257 where: short stacking energy: -473.112 Base-Backbone interact. energy: -0.239 local terms energy: -596.726822 where: bonds (distance) C4'-P energy: -122.555 bonds (distance) P-C4' energy: -143.313 flat angles C4'-P-C4' energy: -152.739 flat angles P-C4'-P energy: -75.974 tors. eta vs tors. theta energy: -102.146 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1373.763449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.763449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.546940 (E_RNA) where: Base-Base interactions energy: -840.468 where: short stacking energy: -411.018 Base-Backbone interact. energy: -4.495 local terms energy: -529.583416 where: bonds (distance) C4'-P energy: -135.181 bonds (distance) P-C4' energy: -138.233 flat angles C4'-P-C4' energy: -99.578 flat angles P-C4'-P energy: -96.605 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -3025.264690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.264690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.850081 (E_RNA) where: Base-Base interactions energy: -2189.973 where: short stacking energy: -904.865 Base-Backbone interact. energy: 3.761 local terms energy: -839.637658 where: bonds (distance) C4'-P energy: -142.890 bonds (distance) P-C4' energy: -151.820 flat angles C4'-P-C4' energy: -187.122 flat angles P-C4'-P energy: -129.724 tors. eta vs tors. theta energy: -228.081 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2940.119275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.119275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.487594 (E_RNA) where: Base-Base interactions energy: -2081.880 where: short stacking energy: -861.867 Base-Backbone interact. energy: 1.534 local terms energy: -860.140946 where: bonds (distance) C4'-P energy: -155.876 bonds (distance) P-C4' energy: -160.263 flat angles C4'-P-C4' energy: -191.670 flat angles P-C4'-P energy: -121.597 tors. eta vs tors. theta energy: -230.736 Dist. restrs. and SS energy: 0.368 (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: 287 Temperature: 1.000000 Total energy: -2862.364777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.364777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.799296 (E_RNA) where: Base-Base interactions energy: -2047.429 where: short stacking energy: -832.483 Base-Backbone interact. energy: 0.773 local terms energy: -816.143280 where: bonds (distance) C4'-P energy: -130.193 bonds (distance) P-C4' energy: -153.124 flat angles C4'-P-C4' energy: -178.481 flat angles P-C4'-P energy: -107.479 tors. eta vs tors. theta energy: -246.866 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2774.612522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.612522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.869235 (E_RNA) where: Base-Base interactions energy: -1927.535 where: short stacking energy: -837.925 Base-Backbone interact. energy: 2.620 local terms energy: -849.953336 where: bonds (distance) C4'-P energy: -149.404 bonds (distance) P-C4' energy: -139.173 flat angles C4'-P-C4' energy: -190.823 flat angles P-C4'-P energy: -115.739 tors. eta vs tors. theta energy: -254.814 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2457.738622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.738622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.527620 (E_RNA) where: Base-Base interactions energy: -1703.917 where: short stacking energy: -724.935 Base-Backbone interact. energy: -2.829 local terms energy: -751.781056 where: bonds (distance) C4'-P energy: -142.891 bonds (distance) P-C4' energy: -151.001 flat angles C4'-P-C4' energy: -165.163 flat angles P-C4'-P energy: -102.689 tors. eta vs tors. theta energy: -190.037 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2372.063548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.063548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.824603 (E_RNA) where: Base-Base interactions energy: -1659.868 where: short stacking energy: -705.240 Base-Backbone interact. energy: -6.748 local terms energy: -706.208273 where: bonds (distance) C4'-P energy: -130.520 bonds (distance) P-C4' energy: -137.727 flat angles C4'-P-C4' energy: -165.842 flat angles P-C4'-P energy: -91.520 tors. eta vs tors. theta energy: -180.600 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2222.554426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.554426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.345293 (E_RNA) where: Base-Base interactions energy: -1517.632 where: short stacking energy: -669.154 Base-Backbone interact. energy: -2.256 local terms energy: -703.458012 where: bonds (distance) C4'-P energy: -133.959 bonds (distance) P-C4' energy: -144.749 flat angles C4'-P-C4' energy: -178.468 flat angles P-C4'-P energy: -88.290 tors. eta vs tors. theta energy: -157.992 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1920.060201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.060201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.907470 (E_RNA) where: Base-Base interactions energy: -1267.958 where: short stacking energy: -541.939 Base-Backbone interact. energy: -1.105 local terms energy: -651.844254 where: bonds (distance) C4'-P energy: -138.699 bonds (distance) P-C4' energy: -140.633 flat angles C4'-P-C4' energy: -146.248 flat angles P-C4'-P energy: -101.823 tors. eta vs tors. theta energy: -124.441 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1708.495101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.495101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.279255 (E_RNA) where: Base-Base interactions energy: -1101.320 where: short stacking energy: -497.666 Base-Backbone interact. energy: -3.720 local terms energy: -604.239995 where: bonds (distance) C4'-P energy: -115.751 bonds (distance) P-C4' energy: -119.523 flat angles C4'-P-C4' energy: -151.136 flat angles P-C4'-P energy: -91.896 tors. eta vs tors. theta energy: -125.934 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1372.536837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.536837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.166987 (E_RNA) where: Base-Base interactions energy: -875.492 where: short stacking energy: -393.179 Base-Backbone interact. energy: 9.698 local terms energy: -507.372435 where: bonds (distance) C4'-P energy: -127.030 bonds (distance) P-C4' energy: -153.739 flat angles C4'-P-C4' energy: -108.524 flat angles P-C4'-P energy: -80.548 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -3039.761475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.761475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.235560 (E_RNA) where: Base-Base interactions energy: -2163.108 where: short stacking energy: -886.402 Base-Backbone interact. energy: 0.859 local terms energy: -877.987192 where: bonds (distance) C4'-P energy: -159.962 bonds (distance) P-C4' energy: -150.563 flat angles C4'-P-C4' energy: -199.471 flat angles P-C4'-P energy: -122.974 tors. eta vs tors. theta energy: -245.017 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2919.367285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.367285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.966680 (E_RNA) where: Base-Base interactions energy: -2067.794 where: short stacking energy: -836.583 Base-Backbone interact. energy: -3.797 local terms energy: -848.375235 where: bonds (distance) C4'-P energy: -155.673 bonds (distance) P-C4' energy: -162.702 flat angles C4'-P-C4' energy: -191.395 flat angles P-C4'-P energy: -121.630 tors. eta vs tors. theta energy: -216.975 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2852.960745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.960745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.441285 (E_RNA) where: Base-Base interactions energy: -1997.239 where: short stacking energy: -830.991 Base-Backbone interact. energy: 1.491 local terms energy: -857.693697 where: bonds (distance) C4'-P energy: -162.551 bonds (distance) P-C4' energy: -159.281 flat angles C4'-P-C4' energy: -169.539 flat angles P-C4'-P energy: -120.981 tors. eta vs tors. theta energy: -245.342 Dist. restrs. and SS energy: 0.481 (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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2663.105478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.105478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.450533 (E_RNA) where: Base-Base interactions energy: -1807.115 where: short stacking energy: -773.299 Base-Backbone interact. energy: -3.421 local terms energy: -852.914154 where: bonds (distance) C4'-P energy: -145.513 bonds (distance) P-C4' energy: -166.592 flat angles C4'-P-C4' energy: -191.992 flat angles P-C4'-P energy: -121.373 tors. eta vs tors. theta energy: -227.444 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2438.000829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.000829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.531810 (E_RNA) where: Base-Base interactions energy: -1676.128 where: short stacking energy: -722.676 Base-Backbone interact. energy: -3.248 local terms energy: -759.155648 where: bonds (distance) C4'-P energy: -151.146 bonds (distance) P-C4' energy: -141.882 flat angles C4'-P-C4' energy: -169.017 flat angles P-C4'-P energy: -104.320 tors. eta vs tors. theta energy: -192.791 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2361.425433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.425433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.940016 (E_RNA) where: Base-Base interactions energy: -1672.767 where: short stacking energy: -703.655 Base-Backbone interact. energy: 1.160 local terms energy: -690.332818 where: bonds (distance) C4'-P energy: -120.736 bonds (distance) P-C4' energy: -134.849 flat angles C4'-P-C4' energy: -151.452 flat angles P-C4'-P energy: -104.751 tors. eta vs tors. theta energy: -178.544 Dist. restrs. and SS energy: 0.515 (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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2228.378978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.378978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.043494 (E_RNA) where: Base-Base interactions energy: -1555.271 where: short stacking energy: -667.829 Base-Backbone interact. energy: -1.460 local terms energy: -672.312705 where: bonds (distance) C4'-P energy: -117.625 bonds (distance) P-C4' energy: -145.506 flat angles C4'-P-C4' energy: -149.472 flat angles P-C4'-P energy: -95.785 tors. eta vs tors. theta energy: -163.924 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1857.248060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.248060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.731166 (E_RNA) where: Base-Base interactions energy: -1247.484 where: short stacking energy: -574.959 Base-Backbone interact. energy: 2.246 local terms energy: -612.492807 where: bonds (distance) C4'-P energy: -118.983 bonds (distance) P-C4' energy: -132.897 flat angles C4'-P-C4' energy: -150.064 flat angles P-C4'-P energy: -93.255 tors. eta vs tors. theta energy: -117.293 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1721.835465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.835465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.686574 (E_RNA) where: Base-Base interactions energy: -1143.636 where: short stacking energy: -506.717 Base-Backbone interact. energy: 8.791 local terms energy: -587.841890 where: bonds (distance) C4'-P energy: -124.252 bonds (distance) P-C4' energy: -131.007 flat angles C4'-P-C4' energy: -139.913 flat angles P-C4'-P energy: -98.662 tors. eta vs tors. theta energy: -94.008 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1413.997758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.997758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.549785 (E_RNA) where: Base-Base interactions energy: -895.790 where: short stacking energy: -404.719 Base-Backbone interact. energy: -1.041 local terms energy: -517.718033 where: bonds (distance) C4'-P energy: -127.657 bonds (distance) P-C4' energy: -120.591 flat angles C4'-P-C4' energy: -123.162 flat angles P-C4'-P energy: -74.498 tors. eta vs tors. theta energy: -71.810 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -3048.478710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.478710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.085119 (E_RNA) where: Base-Base interactions energy: -2165.875 where: short stacking energy: -912.208 Base-Backbone interact. energy: -1.639 local terms energy: -881.570392 where: bonds (distance) C4'-P energy: -162.319 bonds (distance) P-C4' energy: -173.020 flat angles C4'-P-C4' energy: -184.915 flat angles P-C4'-P energy: -125.613 tors. eta vs tors. theta energy: -235.703 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -2921.512539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.512539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.885198 (E_RNA) where: Base-Base interactions energy: -2049.089 where: short stacking energy: -866.858 Base-Backbone interact. energy: -2.919 local terms energy: -869.876561 where: bonds (distance) C4'-P energy: -157.312 bonds (distance) P-C4' energy: -159.217 flat angles C4'-P-C4' energy: -189.202 flat angles P-C4'-P energy: -122.671 tors. eta vs tors. theta energy: -241.473 Dist. restrs. and SS energy: 0.373 (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: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2847.973936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.973936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.124477 (E_RNA) where: Base-Base interactions energy: -1997.468 where: short stacking energy: -861.299 Base-Backbone interact. energy: -1.335 local terms energy: -849.321473 where: bonds (distance) C4'-P energy: -148.849 bonds (distance) P-C4' energy: -159.812 flat angles C4'-P-C4' energy: -182.593 flat angles P-C4'-P energy: -119.587 tors. eta vs tors. theta energy: -238.481 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2662.676903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.676903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.512382 (E_RNA) where: Base-Base interactions energy: -1824.913 where: short stacking energy: -794.906 Base-Backbone interact. energy: -1.480 local terms energy: -837.119305 where: bonds (distance) C4'-P energy: -143.515 bonds (distance) P-C4' energy: -173.120 flat angles C4'-P-C4' energy: -179.837 flat angles P-C4'-P energy: -117.458 tors. eta vs tors. theta energy: -223.189 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2496.801896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.801896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.720326 (E_RNA) where: Base-Base interactions energy: -1667.573 where: short stacking energy: -736.778 Base-Backbone interact. energy: -4.169 local terms energy: -825.977952 where: bonds (distance) C4'-P energy: -157.104 bonds (distance) P-C4' energy: -161.278 flat angles C4'-P-C4' energy: -178.580 flat angles P-C4'-P energy: -120.000 tors. eta vs tors. theta energy: -209.016 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2311.578321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.578321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.908593 (E_RNA) where: Base-Base interactions energy: -1624.125 where: short stacking energy: -660.365 Base-Backbone interact. energy: -0.459 local terms energy: -687.324198 where: bonds (distance) C4'-P energy: -143.652 bonds (distance) P-C4' energy: -114.267 flat angles C4'-P-C4' energy: -154.125 flat angles P-C4'-P energy: -103.979 tors. eta vs tors. theta energy: -171.300 Dist. restrs. and SS energy: 0.330 (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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2307.068943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.068943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.828965 (E_RNA) where: Base-Base interactions energy: -1593.841 where: short stacking energy: -692.518 Base-Backbone interact. energy: -1.887 local terms energy: -712.100686 where: bonds (distance) C4'-P energy: -151.084 bonds (distance) P-C4' energy: -115.476 flat angles C4'-P-C4' energy: -154.613 flat angles P-C4'-P energy: -100.160 tors. eta vs tors. theta energy: -190.769 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1942.794030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.794030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.217021 (E_RNA) where: Base-Base interactions energy: -1312.110 where: short stacking energy: -543.077 Base-Backbone interact. energy: -5.065 local terms energy: -626.042169 where: bonds (distance) C4'-P energy: -128.954 bonds (distance) P-C4' energy: -152.913 flat angles C4'-P-C4' energy: -131.323 flat angles P-C4'-P energy: -96.174 tors. eta vs tors. theta energy: -116.679 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1650.288411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.288411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.134348 (E_RNA) where: Base-Base interactions energy: -1053.327 where: short stacking energy: -470.028 Base-Backbone interact. energy: 1.769 local terms energy: -599.575899 where: bonds (distance) C4'-P energy: -135.550 bonds (distance) P-C4' energy: -130.052 flat angles C4'-P-C4' energy: -147.202 flat angles P-C4'-P energy: -101.269 tors. eta vs tors. theta energy: -85.503 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1401.224307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.224307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.559862 (E_RNA) where: Base-Base interactions energy: -884.186 where: short stacking energy: -408.245 Base-Backbone interact. energy: -1.962 local terms energy: -515.412343 where: bonds (distance) C4'-P energy: -129.597 bonds (distance) P-C4' energy: -111.698 flat angles C4'-P-C4' energy: -156.181 flat angles P-C4'-P energy: -71.888 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.336 (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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -3093.546432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.546432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.097847 (E_RNA) where: Base-Base interactions energy: -2212.056 where: short stacking energy: -908.490 Base-Backbone interact. energy: 0.673 local terms energy: -882.714741 where: bonds (distance) C4'-P energy: -149.509 bonds (distance) P-C4' energy: -165.389 flat angles C4'-P-C4' energy: -195.113 flat angles P-C4'-P energy: -128.195 tors. eta vs tors. theta energy: -244.510 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2926.284937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.284937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.531861 (E_RNA) where: Base-Base interactions energy: -2071.147 where: short stacking energy: -864.011 Base-Backbone interact. energy: -0.283 local terms energy: -855.102454 where: bonds (distance) C4'-P energy: -148.989 bonds (distance) P-C4' energy: -154.932 flat angles C4'-P-C4' energy: -177.832 flat angles P-C4'-P energy: -132.927 tors. eta vs tors. theta energy: -240.424 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2830.959001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.959001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.441814 (E_RNA) where: Base-Base interactions energy: -1981.496 where: short stacking energy: -859.506 Base-Backbone interact. energy: -4.343 local terms energy: -845.602249 where: bonds (distance) C4'-P energy: -149.207 bonds (distance) P-C4' energy: -157.038 flat angles C4'-P-C4' energy: -187.430 flat angles P-C4'-P energy: -115.914 tors. eta vs tors. theta energy: -236.014 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2727.072304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.072304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.278188 (E_RNA) where: Base-Base interactions energy: -1899.610 where: short stacking energy: -844.565 Base-Backbone interact. energy: -3.899 local terms energy: -823.768436 where: bonds (distance) C4'-P energy: -144.868 bonds (distance) P-C4' energy: -145.278 flat angles C4'-P-C4' energy: -172.274 flat angles P-C4'-P energy: -115.827 tors. eta vs tors. theta energy: -245.522 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2522.385654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.385654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.968776 (E_RNA) where: Base-Base interactions energy: -1720.243 where: short stacking energy: -772.371 Base-Backbone interact. energy: -2.987 local terms energy: -799.738876 where: bonds (distance) C4'-P energy: -155.867 bonds (distance) P-C4' energy: -159.105 flat angles C4'-P-C4' energy: -155.810 flat angles P-C4'-P energy: -113.627 tors. eta vs tors. theta energy: -215.330 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2293.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.984222 (E_RNA) where: Base-Base interactions energy: -1579.037 where: short stacking energy: -675.342 Base-Backbone interact. energy: -4.161 local terms energy: -711.786222 where: bonds (distance) C4'-P energy: -144.558 bonds (distance) P-C4' energy: -138.016 flat angles C4'-P-C4' energy: -166.056 flat angles P-C4'-P energy: -104.888 tors. eta vs tors. theta energy: -158.269 Dist. restrs. and SS energy: 1.105 (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: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2287.927268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.927268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.139273 (E_RNA) where: Base-Base interactions energy: -1608.827 where: short stacking energy: -660.023 Base-Backbone interact. energy: -1.710 local terms energy: -678.601807 where: bonds (distance) C4'-P energy: -112.384 bonds (distance) P-C4' energy: -148.250 flat angles C4'-P-C4' energy: -147.672 flat angles P-C4'-P energy: -114.405 tors. eta vs tors. theta energy: -155.891 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1996.380138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.380138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.260107 (E_RNA) where: Base-Base interactions energy: -1357.806 where: short stacking energy: -597.934 Base-Backbone interact. energy: -0.585 local terms energy: -638.868699 where: bonds (distance) C4'-P energy: -143.958 bonds (distance) P-C4' energy: -125.219 flat angles C4'-P-C4' energy: -143.280 flat angles P-C4'-P energy: -86.887 tors. eta vs tors. theta energy: -139.525 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1644.887248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.887248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.798741 (E_RNA) where: Base-Base interactions energy: -1066.140 where: short stacking energy: -454.893 Base-Backbone interact. energy: 1.110 local terms energy: -580.768535 where: bonds (distance) C4'-P energy: -146.564 bonds (distance) P-C4' energy: -133.185 flat angles C4'-P-C4' energy: -146.074 flat angles P-C4'-P energy: -75.317 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1434.372044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.108485 (E_RNA) where: Base-Base interactions energy: -897.243 where: short stacking energy: -402.288 Base-Backbone interact. energy: 5.088 local terms energy: -542.953644 where: bonds (distance) C4'-P energy: -129.923 bonds (distance) P-C4' energy: -126.342 flat angles C4'-P-C4' energy: -131.511 flat angles P-C4'-P energy: -91.011 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -3070.548424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.548424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.817093 (E_RNA) where: Base-Base interactions energy: -2158.803 where: short stacking energy: -899.809 Base-Backbone interact. energy: -5.225 local terms energy: -906.788616 where: bonds (distance) C4'-P energy: -169.103 bonds (distance) P-C4' energy: -163.040 flat angles C4'-P-C4' energy: -194.132 flat angles P-C4'-P energy: -131.790 tors. eta vs tors. theta energy: -248.723 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2930.301293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.301293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.620356 (E_RNA) where: Base-Base interactions energy: -2084.257 where: short stacking energy: -852.470 Base-Backbone interact. energy: -3.240 local terms energy: -843.123083 where: bonds (distance) C4'-P energy: -150.847 bonds (distance) P-C4' energy: -160.886 flat angles C4'-P-C4' energy: -186.397 flat angles P-C4'-P energy: -116.953 tors. eta vs tors. theta energy: -228.040 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2870.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.583319 (E_RNA) where: Base-Base interactions energy: -2009.682 where: short stacking energy: -878.761 Base-Backbone interact. energy: -0.013 local terms energy: -860.888618 where: bonds (distance) C4'-P energy: -163.186 bonds (distance) P-C4' energy: -158.747 flat angles C4'-P-C4' energy: -183.000 flat angles P-C4'-P energy: -114.276 tors. eta vs tors. theta energy: -241.679 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2723.798296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.798296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.344056 (E_RNA) where: Base-Base interactions energy: -1905.999 where: short stacking energy: -808.033 Base-Backbone interact. energy: 1.921 local terms energy: -820.266076 where: bonds (distance) C4'-P energy: -140.788 bonds (distance) P-C4' energy: -148.444 flat angles C4'-P-C4' energy: -178.819 flat angles P-C4'-P energy: -111.292 tors. eta vs tors. theta energy: -240.922 Dist. restrs. and SS energy: 0.546 (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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2581.018520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.018520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.667723 (E_RNA) where: Base-Base interactions energy: -1757.455 where: short stacking energy: -785.283 Base-Backbone interact. energy: -1.756 local terms energy: -822.457251 where: bonds (distance) C4'-P energy: -141.929 bonds (distance) P-C4' energy: -173.116 flat angles C4'-P-C4' energy: -173.432 flat angles P-C4'-P energy: -123.319 tors. eta vs tors. theta energy: -210.661 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2332.414702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.414702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.569700 (E_RNA) where: Base-Base interactions energy: -1614.878 where: short stacking energy: -723.056 Base-Backbone interact. energy: -1.981 local terms energy: -716.710771 where: bonds (distance) C4'-P energy: -124.444 bonds (distance) P-C4' energy: -157.384 flat angles C4'-P-C4' energy: -146.564 flat angles P-C4'-P energy: -103.262 tors. eta vs tors. theta energy: -185.057 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2260.430577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.430577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.928325 (E_RNA) where: Base-Base interactions energy: -1525.207 where: short stacking energy: -647.017 Base-Backbone interact. energy: 0.844 local terms energy: -736.565297 where: bonds (distance) C4'-P energy: -147.104 bonds (distance) P-C4' energy: -140.255 flat angles C4'-P-C4' energy: -173.509 flat angles P-C4'-P energy: -101.984 tors. eta vs tors. theta energy: -173.712 Dist. restrs. and SS energy: 0.498 (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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1986.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.296942 (E_RNA) where: Base-Base interactions energy: -1309.898 where: short stacking energy: -566.746 Base-Backbone interact. energy: 1.601 local terms energy: -679.000431 where: bonds (distance) C4'-P energy: -137.277 bonds (distance) P-C4' energy: -143.477 flat angles C4'-P-C4' energy: -168.917 flat angles P-C4'-P energy: -86.995 tors. eta vs tors. theta energy: -142.334 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1669.664554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.664554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.781227 (E_RNA) where: Base-Base interactions energy: -1080.858 where: short stacking energy: -493.519 Base-Backbone interact. energy: 0.069 local terms energy: -589.992724 where: bonds (distance) C4'-P energy: -132.197 bonds (distance) P-C4' energy: -133.122 flat angles C4'-P-C4' energy: -132.847 flat angles P-C4'-P energy: -96.473 tors. eta vs tors. theta energy: -95.355 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1393.968173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.968173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.266484 (E_RNA) where: Base-Base interactions energy: -888.487 where: short stacking energy: -406.189 Base-Backbone interact. energy: 0.554 local terms energy: -507.333728 where: bonds (distance) C4'-P energy: -121.809 bonds (distance) P-C4' energy: -123.014 flat angles C4'-P-C4' energy: -120.921 flat angles P-C4'-P energy: -75.183 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -3071.175860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.175860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.941507 (E_RNA) where: Base-Base interactions energy: -2174.520 where: short stacking energy: -900.662 Base-Backbone interact. energy: -4.154 local terms energy: -893.267444 where: bonds (distance) C4'-P energy: -153.228 bonds (distance) P-C4' energy: -161.842 flat angles C4'-P-C4' energy: -191.920 flat angles P-C4'-P energy: -134.741 tors. eta vs tors. theta energy: -251.536 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2912.941773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.941773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.444608 (E_RNA) where: Base-Base interactions energy: -2048.231 where: short stacking energy: -820.884 Base-Backbone interact. energy: 1.819 local terms energy: -867.032455 where: bonds (distance) C4'-P energy: -151.337 bonds (distance) P-C4' energy: -165.857 flat angles C4'-P-C4' energy: -191.380 flat angles P-C4'-P energy: -131.226 tors. eta vs tors. theta energy: -227.233 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2836.624145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.624145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.123421 (E_RNA) where: Base-Base interactions energy: -1996.359 where: short stacking energy: -844.607 Base-Backbone interact. energy: -5.128 local terms energy: -835.635912 where: bonds (distance) C4'-P energy: -146.529 bonds (distance) P-C4' energy: -155.809 flat angles C4'-P-C4' energy: -170.178 flat angles P-C4'-P energy: -121.022 tors. eta vs tors. theta energy: -242.098 Dist. restrs. and SS energy: 0.499 (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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2675.786627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.786627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.382440 (E_RNA) where: Base-Base interactions energy: -1855.094 where: short stacking energy: -816.084 Base-Backbone interact. energy: -1.944 local terms energy: -819.344260 where: bonds (distance) C4'-P energy: -157.301 bonds (distance) P-C4' energy: -146.972 flat angles C4'-P-C4' energy: -171.627 flat angles P-C4'-P energy: -113.313 tors. eta vs tors. theta energy: -230.131 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2549.960792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.960792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.544046 (E_RNA) where: Base-Base interactions energy: -1724.399 where: short stacking energy: -761.287 Base-Backbone interact. energy: -3.699 local terms energy: -822.446192 where: bonds (distance) C4'-P energy: -155.309 bonds (distance) P-C4' energy: -153.586 flat angles C4'-P-C4' energy: -163.373 flat angles P-C4'-P energy: -126.101 tors. eta vs tors. theta energy: -224.077 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2308.835739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.835739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.589193 (E_RNA) where: Base-Base interactions energy: -1577.367 where: short stacking energy: -681.756 Base-Backbone interact. energy: -1.656 local terms energy: -730.566250 where: bonds (distance) C4'-P energy: -140.839 bonds (distance) P-C4' energy: -147.041 flat angles C4'-P-C4' energy: -158.652 flat angles P-C4'-P energy: -108.645 tors. eta vs tors. theta energy: -175.389 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2223.148033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.148033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.685920 (E_RNA) where: Base-Base interactions energy: -1520.568 where: short stacking energy: -633.611 Base-Backbone interact. energy: -3.120 local terms energy: -699.998306 where: bonds (distance) C4'-P energy: -144.244 bonds (distance) P-C4' energy: -134.142 flat angles C4'-P-C4' energy: -155.180 flat angles P-C4'-P energy: -103.562 tors. eta vs tors. theta energy: -162.870 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2000.232357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.232357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.249534 (E_RNA) where: Base-Base interactions energy: -1346.950 where: short stacking energy: -587.485 Base-Backbone interact. energy: -4.013 local terms energy: -650.286374 where: bonds (distance) C4'-P energy: -128.181 bonds (distance) P-C4' energy: -126.632 flat angles C4'-P-C4' energy: -148.922 flat angles P-C4'-P energy: -96.678 tors. eta vs tors. theta energy: -149.874 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1598.458728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.458728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.073278 (E_RNA) where: Base-Base interactions energy: -1033.584 where: short stacking energy: -463.351 Base-Backbone interact. energy: 1.670 local terms energy: -568.158569 where: bonds (distance) C4'-P energy: -139.260 bonds (distance) P-C4' energy: -126.444 flat angles C4'-P-C4' energy: -135.587 flat angles P-C4'-P energy: -80.039 tors. eta vs tors. theta energy: -86.829 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1313.703709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.703709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.696431 (E_RNA) where: Base-Base interactions energy: -826.673 where: short stacking energy: -379.944 Base-Backbone interact. energy: -5.119 local terms energy: -488.903718 where: bonds (distance) C4'-P energy: -102.215 bonds (distance) P-C4' energy: -127.594 flat angles C4'-P-C4' energy: -128.843 flat angles P-C4'-P energy: -81.457 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -3058.958268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.958268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.997671 (E_RNA) where: Base-Base interactions energy: -2187.094 where: short stacking energy: -880.129 Base-Backbone interact. energy: 0.033 local terms energy: -872.936574 where: bonds (distance) C4'-P energy: -153.006 bonds (distance) P-C4' energy: -166.571 flat angles C4'-P-C4' energy: -187.368 flat angles P-C4'-P energy: -122.803 tors. eta vs tors. theta energy: -243.189 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2925.682062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.682062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.976522 (E_RNA) where: Base-Base interactions energy: -2050.471 where: short stacking energy: -886.392 Base-Backbone interact. energy: -1.684 local terms energy: -873.821570 where: bonds (distance) C4'-P energy: -144.469 bonds (distance) P-C4' energy: -155.641 flat angles C4'-P-C4' energy: -182.964 flat angles P-C4'-P energy: -142.078 tors. eta vs tors. theta energy: -248.670 Dist. restrs. and SS energy: 0.294 (S_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: 293 Temperature: 1.000000 Total energy: -2838.255171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.255171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.956192 (E_RNA) where: Base-Base interactions energy: -2002.107 where: short stacking energy: -837.712 Base-Backbone interact. energy: -4.740 local terms energy: -832.109411 where: bonds (distance) C4'-P energy: -155.442 bonds (distance) P-C4' energy: -154.478 flat angles C4'-P-C4' energy: -177.842 flat angles P-C4'-P energy: -114.562 tors. eta vs tors. theta energy: -229.786 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2680.950745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.950745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.581749 (E_RNA) where: Base-Base interactions energy: -1860.673 where: short stacking energy: -792.022 Base-Backbone interact. energy: -3.565 local terms energy: -817.343949 where: bonds (distance) C4'-P energy: -137.969 bonds (distance) P-C4' energy: -148.782 flat angles C4'-P-C4' energy: -184.614 flat angles P-C4'-P energy: -115.827 tors. eta vs tors. theta energy: -230.152 Dist. restrs. and SS energy: 0.631 (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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2558.017795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.017795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.972457 (E_RNA) where: Base-Base interactions energy: -1745.287 where: short stacking energy: -771.864 Base-Backbone interact. energy: 0.126 local terms energy: -813.811694 where: bonds (distance) C4'-P energy: -154.949 bonds (distance) P-C4' energy: -162.274 flat angles C4'-P-C4' energy: -161.712 flat angles P-C4'-P energy: -126.948 tors. eta vs tors. theta energy: -207.929 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2313.161572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.161572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.039110 (E_RNA) where: Base-Base interactions energy: -1568.572 where: short stacking energy: -670.306 Base-Backbone interact. energy: -2.393 local terms energy: -743.074734 where: bonds (distance) C4'-P energy: -151.933 bonds (distance) P-C4' energy: -159.523 flat angles C4'-P-C4' energy: -155.676 flat angles P-C4'-P energy: -102.939 tors. eta vs tors. theta energy: -173.004 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2176.476331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.476331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.415230 (E_RNA) where: Base-Base interactions energy: -1457.703 where: short stacking energy: -647.214 Base-Backbone interact. energy: -4.525 local terms energy: -715.186925 where: bonds (distance) C4'-P energy: -147.902 bonds (distance) P-C4' energy: -156.900 flat angles C4'-P-C4' energy: -148.782 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -161.208 Dist. restrs. and SS energy: 0.939 (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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1988.058808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.058808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.366647 (E_RNA) where: Base-Base interactions energy: -1328.530 where: short stacking energy: -590.671 Base-Backbone interact. energy: -0.626 local terms energy: -660.210932 where: bonds (distance) C4'-P energy: -138.939 bonds (distance) P-C4' energy: -139.942 flat angles C4'-P-C4' energy: -143.248 flat angles P-C4'-P energy: -106.146 tors. eta vs tors. theta energy: -131.936 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1602.621149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.621149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.085368 (E_RNA) where: Base-Base interactions energy: -1081.817 where: short stacking energy: -473.376 Base-Backbone interact. energy: 2.327 local terms energy: -523.595367 where: bonds (distance) C4'-P energy: -112.828 bonds (distance) P-C4' energy: -118.444 flat angles C4'-P-C4' energy: -134.414 flat angles P-C4'-P energy: -85.901 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1301.665034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.665034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.005944 (E_RNA) where: Base-Base interactions energy: -800.479 where: short stacking energy: -376.993 Base-Backbone interact. energy: -2.548 local terms energy: -500.979235 where: bonds (distance) C4'-P energy: -131.579 bonds (distance) P-C4' energy: -145.509 flat angles C4'-P-C4' energy: -127.600 flat angles P-C4'-P energy: -63.995 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -3056.870897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.870897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.169950 (E_RNA) where: Base-Base interactions energy: -2185.386 where: short stacking energy: -908.632 Base-Backbone interact. energy: 3.094 local terms energy: -874.877237 where: bonds (distance) C4'-P energy: -172.672 bonds (distance) P-C4' energy: -161.958 flat angles C4'-P-C4' energy: -180.539 flat angles P-C4'-P energy: -111.919 tors. eta vs tors. theta energy: -247.789 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2892.057233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.057233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.680157 (E_RNA) where: Base-Base interactions energy: -2021.474 where: short stacking energy: -877.547 Base-Backbone interact. energy: 5.394 local terms energy: -876.600588 where: bonds (distance) C4'-P energy: -141.670 bonds (distance) P-C4' energy: -165.402 flat angles C4'-P-C4' energy: -191.844 flat angles P-C4'-P energy: -127.267 tors. eta vs tors. theta energy: -250.418 Dist. restrs. and SS energy: 0.623 (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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2828.088859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.088859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.504176 (E_RNA) where: Base-Base interactions energy: -1999.235 where: short stacking energy: -821.519 Base-Backbone interact. energy: -3.495 local terms energy: -825.774317 where: bonds (distance) C4'-P energy: -157.562 bonds (distance) P-C4' energy: -147.061 flat angles C4'-P-C4' energy: -185.799 flat angles P-C4'-P energy: -113.836 tors. eta vs tors. theta energy: -221.517 Dist. restrs. and SS energy: 0.415 (S_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: 294 Temperature: 1.050000 Total energy: -2706.023731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.023731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.513668 (E_RNA) where: Base-Base interactions energy: -1891.032 where: short stacking energy: -824.333 Base-Backbone interact. energy: -5.099 local terms energy: -810.381986 where: bonds (distance) C4'-P energy: -137.553 bonds (distance) P-C4' energy: -155.281 flat angles C4'-P-C4' energy: -178.227 flat angles P-C4'-P energy: -117.212 tors. eta vs tors. theta energy: -222.109 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2517.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.544755 (E_RNA) where: Base-Base interactions energy: -1707.052 where: short stacking energy: -767.978 Base-Backbone interact. energy: 0.366 local terms energy: -811.858525 where: bonds (distance) C4'-P energy: -146.730 bonds (distance) P-C4' energy: -140.226 flat angles C4'-P-C4' energy: -187.389 flat angles P-C4'-P energy: -120.744 tors. eta vs tors. theta energy: -216.771 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2341.284583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.284583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.423248 (E_RNA) where: Base-Base interactions energy: -1586.774 where: short stacking energy: -692.654 Base-Backbone interact. energy: -3.693 local terms energy: -751.956117 where: bonds (distance) C4'-P energy: -149.245 bonds (distance) P-C4' energy: -146.430 flat angles C4'-P-C4' energy: -171.586 flat angles P-C4'-P energy: -100.159 tors. eta vs tors. theta energy: -184.536 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2163.953648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.953648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.429955 (E_RNA) where: Base-Base interactions energy: -1486.272 where: short stacking energy: -606.127 Base-Backbone interact. energy: -2.124 local terms energy: -676.033803 where: bonds (distance) C4'-P energy: -134.834 bonds (distance) P-C4' energy: -148.048 flat angles C4'-P-C4' energy: -155.510 flat angles P-C4'-P energy: -97.705 tors. eta vs tors. theta energy: -139.936 Dist. restrs. and SS energy: 0.476 (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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1974.701632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.701632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.335450 (E_RNA) where: Base-Base interactions energy: -1352.285 where: short stacking energy: -584.130 Base-Backbone interact. energy: 1.180 local terms energy: -624.230314 where: bonds (distance) C4'-P energy: -134.256 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -153.578 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -136.654 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1599.861467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.861467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.573929 (E_RNA) where: Base-Base interactions energy: -1030.853 where: short stacking energy: -475.567 Base-Backbone interact. energy: -2.631 local terms energy: -567.090493 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -141.096 flat angles C4'-P-C4' energy: -131.353 flat angles P-C4'-P energy: -82.822 tors. eta vs tors. theta energy: -93.286 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1359.688847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.760836 (E_RNA) where: Base-Base interactions energy: -812.512 where: short stacking energy: -376.069 Base-Backbone interact. energy: -1.807 local terms energy: -546.441490 where: bonds (distance) C4'-P energy: -135.526 bonds (distance) P-C4' energy: -143.994 flat angles C4'-P-C4' energy: -130.781 flat angles P-C4'-P energy: -77.081 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -3067.264083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.264083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.962941 (E_RNA) where: Base-Base interactions energy: -2183.537 where: short stacking energy: -883.572 Base-Backbone interact. energy: -1.669 local terms energy: -882.756462 where: bonds (distance) C4'-P energy: -160.209 bonds (distance) P-C4' energy: -179.101 flat angles C4'-P-C4' energy: -184.737 flat angles P-C4'-P energy: -112.404 tors. eta vs tors. theta energy: -246.306 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2908.289687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.289687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.090707 (E_RNA) where: Base-Base interactions energy: -2045.649 where: short stacking energy: -877.121 Base-Backbone interact. energy: -1.082 local terms energy: -862.359245 where: bonds (distance) C4'-P energy: -147.307 bonds (distance) P-C4' energy: -153.391 flat angles C4'-P-C4' energy: -186.730 flat angles P-C4'-P energy: -122.953 tors. eta vs tors. theta energy: -251.978 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2862.140021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.140021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.800370 (E_RNA) where: Base-Base interactions energy: -2017.841 where: short stacking energy: -830.359 Base-Backbone interact. energy: 6.216 local terms energy: -851.175279 where: bonds (distance) C4'-P energy: -167.746 bonds (distance) P-C4' energy: -151.875 flat angles C4'-P-C4' energy: -173.122 flat angles P-C4'-P energy: -126.702 tors. eta vs tors. theta energy: -231.731 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2676.136601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.136601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.352582 (E_RNA) where: Base-Base interactions energy: -1848.933 where: short stacking energy: -774.414 Base-Backbone interact. energy: -3.817 local terms energy: -823.602692 where: bonds (distance) C4'-P energy: -157.487 bonds (distance) P-C4' energy: -166.249 flat angles C4'-P-C4' energy: -154.595 flat angles P-C4'-P energy: -123.342 tors. eta vs tors. theta energy: -221.931 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2508.357145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.357145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.047871 (E_RNA) where: Base-Base interactions energy: -1730.868 where: short stacking energy: -753.191 Base-Backbone interact. energy: -3.276 local terms energy: -774.903559 where: bonds (distance) C4'-P energy: -132.286 bonds (distance) P-C4' energy: -136.039 flat angles C4'-P-C4' energy: -186.494 flat angles P-C4'-P energy: -114.268 tors. eta vs tors. theta energy: -205.817 Dist. restrs. and SS energy: 0.691 (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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2389.121448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.121448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.610779 (E_RNA) where: Base-Base interactions energy: -1619.804 where: short stacking energy: -702.357 Base-Backbone interact. energy: 3.421 local terms energy: -773.227517 where: bonds (distance) C4'-P energy: -152.582 bonds (distance) P-C4' energy: -160.886 flat angles C4'-P-C4' energy: -162.399 flat angles P-C4'-P energy: -112.242 tors. eta vs tors. theta energy: -185.118 Dist. restrs. and SS energy: 0.489 (S_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: 295 Temperature: 1.200000 Total energy: -2239.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.891101 (E_RNA) where: Base-Base interactions energy: -1537.778 where: short stacking energy: -691.184 Base-Backbone interact. energy: 0.805 local terms energy: -703.918202 where: bonds (distance) C4'-P energy: -133.302 bonds (distance) P-C4' energy: -114.368 flat angles C4'-P-C4' energy: -153.065 flat angles P-C4'-P energy: -107.669 tors. eta vs tors. theta energy: -195.513 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1980.799855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.799855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.042259 (E_RNA) where: Base-Base interactions energy: -1347.828 where: short stacking energy: -585.106 Base-Backbone interact. energy: -2.342 local terms energy: -631.872073 where: bonds (distance) C4'-P energy: -119.153 bonds (distance) P-C4' energy: -131.271 flat angles C4'-P-C4' energy: -149.507 flat angles P-C4'-P energy: -92.730 tors. eta vs tors. theta energy: -139.210 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1579.762060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.762060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.702519 (E_RNA) where: Base-Base interactions energy: -1020.120 where: short stacking energy: -440.878 Base-Backbone interact. energy: -1.553 local terms energy: -559.029300 where: bonds (distance) C4'-P energy: -140.445 bonds (distance) P-C4' energy: -132.941 flat angles C4'-P-C4' energy: -133.238 flat angles P-C4'-P energy: -78.974 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1353.045378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.045378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.669880 (E_RNA) where: Base-Base interactions energy: -858.304 where: short stacking energy: -398.610 Base-Backbone interact. energy: 2.591 local terms energy: -497.956595 where: bonds (distance) C4'-P energy: -102.567 bonds (distance) P-C4' energy: -134.234 flat angles C4'-P-C4' energy: -130.194 flat angles P-C4'-P energy: -76.101 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -3105.755802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.755802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.390349 (E_RNA) where: Base-Base interactions energy: -2227.652 where: short stacking energy: -916.624 Base-Backbone interact. energy: -2.366 local terms energy: -876.372378 where: bonds (distance) C4'-P energy: -156.398 bonds (distance) P-C4' energy: -162.280 flat angles C4'-P-C4' energy: -195.874 flat angles P-C4'-P energy: -122.800 tors. eta vs tors. theta energy: -239.021 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2941.083236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.083236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.534272 (E_RNA) where: Base-Base interactions energy: -2058.093 where: short stacking energy: -887.590 Base-Backbone interact. energy: -4.236 local terms energy: -879.205529 where: bonds (distance) C4'-P energy: -162.096 bonds (distance) P-C4' energy: -164.181 flat angles C4'-P-C4' energy: -176.075 flat angles P-C4'-P energy: -125.331 tors. eta vs tors. theta energy: -251.522 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2897.833053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.833053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.303552 (E_RNA) where: Base-Base interactions energy: -2058.478 where: short stacking energy: -847.901 Base-Backbone interact. energy: -3.637 local terms energy: -836.188047 where: bonds (distance) C4'-P energy: -149.188 bonds (distance) P-C4' energy: -155.794 flat angles C4'-P-C4' energy: -171.630 flat angles P-C4'-P energy: -128.389 tors. eta vs tors. theta energy: -231.188 Dist. restrs. and SS energy: 0.470 (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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2709.775698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.775698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.559557 (E_RNA) where: Base-Base interactions energy: -1891.380 where: short stacking energy: -828.268 Base-Backbone interact. energy: -3.253 local terms energy: -815.926301 where: bonds (distance) C4'-P energy: -139.372 bonds (distance) P-C4' energy: -149.105 flat angles C4'-P-C4' energy: -175.560 flat angles P-C4'-P energy: -113.706 tors. eta vs tors. theta energy: -238.184 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2524.593028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.593028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.318080 (E_RNA) where: Base-Base interactions energy: -1715.440 where: short stacking energy: -742.353 Base-Backbone interact. energy: -4.951 local terms energy: -804.926939 where: bonds (distance) C4'-P energy: -138.495 bonds (distance) P-C4' energy: -153.657 flat angles C4'-P-C4' energy: -184.974 flat angles P-C4'-P energy: -114.296 tors. eta vs tors. theta energy: -213.504 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2289.339000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.339000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.138579 (E_RNA) where: Base-Base interactions energy: -1564.794 where: short stacking energy: -660.687 Base-Backbone interact. energy: -4.607 local terms energy: -720.738201 where: bonds (distance) C4'-P energy: -129.166 bonds (distance) P-C4' energy: -153.684 flat angles C4'-P-C4' energy: -167.329 flat angles P-C4'-P energy: -100.186 tors. eta vs tors. theta energy: -170.374 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2314.828287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.828287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.630433 (E_RNA) where: Base-Base interactions energy: -1587.304 where: short stacking energy: -693.716 Base-Backbone interact. energy: -1.584 local terms energy: -726.742556 where: bonds (distance) C4'-P energy: -149.237 bonds (distance) P-C4' energy: -144.621 flat angles C4'-P-C4' energy: -144.806 flat angles P-C4'-P energy: -103.679 tors. eta vs tors. theta energy: -184.400 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1978.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.079459 (E_RNA) where: Base-Base interactions energy: -1334.425 where: short stacking energy: -590.863 Base-Backbone interact. energy: -2.399 local terms energy: -644.256399 where: bonds (distance) C4'-P energy: -123.970 bonds (distance) P-C4' energy: -147.652 flat angles C4'-P-C4' energy: -153.893 flat angles P-C4'-P energy: -87.613 tors. eta vs tors. theta energy: -131.129 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1587.921329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.921329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.687627 (E_RNA) where: Base-Base interactions energy: -1037.179 where: short stacking energy: -445.619 Base-Backbone interact. energy: 2.978 local terms energy: -554.486630 where: bonds (distance) C4'-P energy: -133.449 bonds (distance) P-C4' energy: -131.235 flat angles C4'-P-C4' energy: -125.564 flat angles P-C4'-P energy: -78.226 tors. eta vs tors. theta energy: -86.012 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1314.423941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.423941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.431944 (E_RNA) where: Base-Base interactions energy: -836.885 where: short stacking energy: -411.078 Base-Backbone interact. energy: 11.548 local terms energy: -490.094773 where: bonds (distance) C4'-P energy: -116.168 bonds (distance) P-C4' energy: -139.667 flat angles C4'-P-C4' energy: -109.775 flat angles P-C4'-P energy: -74.104 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -3097.426845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.426845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.179311 (E_RNA) where: Base-Base interactions energy: -2201.661 where: short stacking energy: -907.658 Base-Backbone interact. energy: -4.940 local terms energy: -891.577957 where: bonds (distance) C4'-P energy: -155.201 bonds (distance) P-C4' energy: -172.823 flat angles C4'-P-C4' energy: -194.527 flat angles P-C4'-P energy: -123.978 tors. eta vs tors. theta energy: -245.050 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2906.218378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.218378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.306978 (E_RNA) where: Base-Base interactions energy: -2023.848 where: short stacking energy: -850.254 Base-Backbone interact. energy: -2.938 local terms energy: -880.520781 where: bonds (distance) C4'-P energy: -154.713 bonds (distance) P-C4' energy: -172.609 flat angles C4'-P-C4' energy: -189.520 flat angles P-C4'-P energy: -113.581 tors. eta vs tors. theta energy: -250.097 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2842.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.347580 (E_RNA) where: Base-Base interactions energy: -2003.984 where: short stacking energy: -842.840 Base-Backbone interact. energy: 3.608 local terms energy: -842.971012 where: bonds (distance) C4'-P energy: -145.651 bonds (distance) P-C4' energy: -157.829 flat angles C4'-P-C4' energy: -180.561 flat angles P-C4'-P energy: -124.326 tors. eta vs tors. theta energy: -234.605 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2710.924001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.924001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.479291 (E_RNA) where: Base-Base interactions energy: -1863.278 where: short stacking energy: -799.745 Base-Backbone interact. energy: -2.746 local terms energy: -845.455426 where: bonds (distance) C4'-P energy: -152.099 bonds (distance) P-C4' energy: -159.669 flat angles C4'-P-C4' energy: -183.323 flat angles P-C4'-P energy: -113.791 tors. eta vs tors. theta energy: -236.574 Dist. restrs. and SS energy: 0.555 (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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2558.691022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.691022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.437353 (E_RNA) where: Base-Base interactions energy: -1758.170 where: short stacking energy: -796.356 Base-Backbone interact. energy: -3.709 local terms energy: -797.558652 where: bonds (distance) C4'-P energy: -153.478 bonds (distance) P-C4' energy: -145.298 flat angles C4'-P-C4' energy: -163.571 flat angles P-C4'-P energy: -104.976 tors. eta vs tors. theta energy: -230.237 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2321.182207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.182207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.902067 (E_RNA) where: Base-Base interactions energy: -1598.371 where: short stacking energy: -709.700 Base-Backbone interact. energy: -3.778 local terms energy: -719.752476 where: bonds (distance) C4'-P energy: -143.819 bonds (distance) P-C4' energy: -141.405 flat angles C4'-P-C4' energy: -158.161 flat angles P-C4'-P energy: -94.068 tors. eta vs tors. theta energy: -182.301 Dist. restrs. and SS energy: 0.720 (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: 297 Temperature: 1.200000 Total energy: -2213.562831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.562831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.081971 (E_RNA) where: Base-Base interactions energy: -1514.563 where: short stacking energy: -649.065 Base-Backbone interact. energy: -0.460 local terms energy: -699.058721 where: bonds (distance) C4'-P energy: -129.558 bonds (distance) P-C4' energy: -149.518 flat angles C4'-P-C4' energy: -165.547 flat angles P-C4'-P energy: -91.130 tors. eta vs tors. theta energy: -163.305 Dist. restrs. and SS energy: 0.519 (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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2043.287644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.287644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.893060 (E_RNA) where: Base-Base interactions energy: -1379.920 where: short stacking energy: -588.454 Base-Backbone interact. energy: -3.994 local terms energy: -662.979625 where: bonds (distance) C4'-P energy: -128.279 bonds (distance) P-C4' energy: -151.144 flat angles C4'-P-C4' energy: -152.252 flat angles P-C4'-P energy: -95.807 tors. eta vs tors. theta energy: -135.498 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1565.580819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.580819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.626020 (E_RNA) where: Base-Base interactions energy: -1038.329 where: short stacking energy: -501.689 Base-Backbone interact. energy: 1.884 local terms energy: -530.181419 where: bonds (distance) C4'-P energy: -94.050 bonds (distance) P-C4' energy: -115.553 flat angles C4'-P-C4' energy: -147.726 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1332.071004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.071004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.759576 (E_RNA) where: Base-Base interactions energy: -791.029 where: short stacking energy: -403.189 Base-Backbone interact. energy: -0.577 local terms energy: -541.153486 where: bonds (distance) C4'-P energy: -152.289 bonds (distance) P-C4' energy: -126.228 flat angles C4'-P-C4' energy: -130.444 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -3093.201419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.201419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.172928 (E_RNA) where: Base-Base interactions energy: -2230.053 where: short stacking energy: -924.366 Base-Backbone interact. energy: -3.587 local terms energy: -860.533035 where: bonds (distance) C4'-P energy: -155.478 bonds (distance) P-C4' energy: -166.413 flat angles C4'-P-C4' energy: -180.157 flat angles P-C4'-P energy: -116.540 tors. eta vs tors. theta energy: -241.944 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2914.383011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.383011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.733975 (E_RNA) where: Base-Base interactions energy: -2032.365 where: short stacking energy: -882.248 Base-Backbone interact. energy: -3.934 local terms energy: -878.434942 where: bonds (distance) C4'-P energy: -160.451 bonds (distance) P-C4' energy: -157.035 flat angles C4'-P-C4' energy: -188.439 flat angles P-C4'-P energy: -128.724 tors. eta vs tors. theta energy: -243.786 Dist. restrs. and SS energy: 0.351 (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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2850.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.006294 (E_RNA) where: Base-Base interactions energy: -2002.115 where: short stacking energy: -852.586 Base-Backbone interact. energy: -1.595 local terms energy: -847.296793 where: bonds (distance) C4'-P energy: -140.938 bonds (distance) P-C4' energy: -149.806 flat angles C4'-P-C4' energy: -191.738 flat angles P-C4'-P energy: -123.405 tors. eta vs tors. theta energy: -241.409 Dist. restrs. and SS energy: 0.260 (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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2699.657581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.657581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.051951 (E_RNA) where: Base-Base interactions energy: -1877.442 where: short stacking energy: -828.753 Base-Backbone interact. energy: -0.656 local terms energy: -821.954154 where: bonds (distance) C4'-P energy: -135.711 bonds (distance) P-C4' energy: -164.451 flat angles C4'-P-C4' energy: -175.368 flat angles P-C4'-P energy: -119.388 tors. eta vs tors. theta energy: -227.035 Dist. restrs. and SS energy: 0.394 (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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2602.323323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.323323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.436354 (E_RNA) where: Base-Base interactions energy: -1778.537 where: short stacking energy: -787.567 Base-Backbone interact. energy: -2.659 local terms energy: -822.240700 where: bonds (distance) C4'-P energy: -143.019 bonds (distance) P-C4' energy: -160.895 flat angles C4'-P-C4' energy: -169.902 flat angles P-C4'-P energy: -130.663 tors. eta vs tors. theta energy: -217.762 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2316.737337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.737337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.162257 (E_RNA) where: Base-Base interactions energy: -1607.331 where: short stacking energy: -694.702 Base-Backbone interact. energy: -1.700 local terms energy: -708.131220 where: bonds (distance) C4'-P energy: -119.459 bonds (distance) P-C4' energy: -135.586 flat angles C4'-P-C4' energy: -161.595 flat angles P-C4'-P energy: -108.617 tors. eta vs tors. theta energy: -182.874 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2181.628521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.628521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.281554 (E_RNA) where: Base-Base interactions energy: -1503.344 where: short stacking energy: -679.521 Base-Backbone interact. energy: 2.044 local terms energy: -680.981400 where: bonds (distance) C4'-P energy: -145.002 bonds (distance) P-C4' energy: -122.896 flat angles C4'-P-C4' energy: -155.138 flat angles P-C4'-P energy: -93.801 tors. eta vs tors. theta energy: -164.145 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2050.207739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.207739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.889344 (E_RNA) where: Base-Base interactions energy: -1402.708 where: short stacking energy: -634.163 Base-Backbone interact. energy: 7.152 local terms energy: -655.332686 where: bonds (distance) C4'-P energy: -133.381 bonds (distance) P-C4' energy: -134.837 flat angles C4'-P-C4' energy: -154.432 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -150.231 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1527.166140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.166140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.476419 (E_RNA) where: Base-Base interactions energy: -941.846 where: short stacking energy: -428.098 Base-Backbone interact. energy: -2.484 local terms energy: -584.146088 where: bonds (distance) C4'-P energy: -133.204 bonds (distance) P-C4' energy: -127.600 flat angles C4'-P-C4' energy: -153.551 flat angles P-C4'-P energy: -101.500 tors. eta vs tors. theta energy: -68.291 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1270.373492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.373492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.414539 (E_RNA) where: Base-Base interactions energy: -795.688 where: short stacking energy: -384.694 Base-Backbone interact. energy: 2.606 local terms energy: -478.332078 where: bonds (distance) C4'-P energy: -130.958 bonds (distance) P-C4' energy: -129.144 flat angles C4'-P-C4' energy: -122.551 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -3122.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.709483 (E_RNA) where: Base-Base interactions energy: -2217.480 where: short stacking energy: -888.012 Base-Backbone interact. energy: -4.834 local terms energy: -901.395389 where: bonds (distance) C4'-P energy: -158.901 bonds (distance) P-C4' energy: -177.713 flat angles C4'-P-C4' energy: -192.607 flat angles P-C4'-P energy: -131.353 tors. eta vs tors. theta energy: -240.821 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2915.736629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.736629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.072480 (E_RNA) where: Base-Base interactions energy: -2033.750 where: short stacking energy: -850.572 Base-Backbone interact. energy: -2.403 local terms energy: -879.918903 where: bonds (distance) C4'-P energy: -148.582 bonds (distance) P-C4' energy: -158.944 flat angles C4'-P-C4' energy: -198.648 flat angles P-C4'-P energy: -124.930 tors. eta vs tors. theta energy: -248.815 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2831.156667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.156667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.742089 (E_RNA) where: Base-Base interactions energy: -2004.242 where: short stacking energy: -841.130 Base-Backbone interact. energy: 0.272 local terms energy: -827.772760 where: bonds (distance) C4'-P energy: -136.612 bonds (distance) P-C4' energy: -151.810 flat angles C4'-P-C4' energy: -193.036 flat angles P-C4'-P energy: -115.336 tors. eta vs tors. theta energy: -230.978 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2722.642949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.642949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.606359 (E_RNA) where: Base-Base interactions energy: -1907.088 where: short stacking energy: -844.727 Base-Backbone interact. energy: -1.304 local terms energy: -817.214496 where: bonds (distance) C4'-P energy: -148.308 bonds (distance) P-C4' energy: -127.849 flat angles C4'-P-C4' energy: -176.902 flat angles P-C4'-P energy: -115.571 tors. eta vs tors. theta energy: -248.584 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2582.538724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.538724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.969433 (E_RNA) where: Base-Base interactions energy: -1790.837 where: short stacking energy: -788.336 Base-Backbone interact. energy: -4.004 local terms energy: -788.128626 where: bonds (distance) C4'-P energy: -141.738 bonds (distance) P-C4' energy: -141.846 flat angles C4'-P-C4' energy: -169.520 flat angles P-C4'-P energy: -114.808 tors. eta vs tors. theta energy: -220.216 Dist. restrs. and SS energy: 0.431 (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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2305.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.595870 (E_RNA) where: Base-Base interactions energy: -1603.207 where: short stacking energy: -720.254 Base-Backbone interact. energy: 1.712 local terms energy: -704.100690 where: bonds (distance) C4'-P energy: -136.614 bonds (distance) P-C4' energy: -131.042 flat angles C4'-P-C4' energy: -152.082 flat angles P-C4'-P energy: -100.006 tors. eta vs tors. theta energy: -184.357 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2162.222904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.222904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.014757 (E_RNA) where: Base-Base interactions energy: -1515.843 where: short stacking energy: -640.960 Base-Backbone interact. energy: -3.471 local terms energy: -643.700336 where: bonds (distance) C4'-P energy: -100.005 bonds (distance) P-C4' energy: -138.696 flat angles C4'-P-C4' energy: -151.749 flat angles P-C4'-P energy: -101.063 tors. eta vs tors. theta energy: -152.187 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1947.853646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.853646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.588293 (E_RNA) where: Base-Base interactions energy: -1298.757 where: short stacking energy: -551.186 Base-Backbone interact. energy: -3.128 local terms energy: -646.703945 where: bonds (distance) C4'-P energy: -139.658 bonds (distance) P-C4' energy: -122.346 flat angles C4'-P-C4' energy: -154.241 flat angles P-C4'-P energy: -90.241 tors. eta vs tors. theta energy: -140.218 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1523.128760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.128760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.379596 (E_RNA) where: Base-Base interactions energy: -989.396 where: short stacking energy: -442.104 Base-Backbone interact. energy: 0.344 local terms energy: -535.328278 where: bonds (distance) C4'-P energy: -139.352 bonds (distance) P-C4' energy: -126.679 flat angles C4'-P-C4' energy: -132.479 flat angles P-C4'-P energy: -70.700 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1285.638847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.638847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.259213 (E_RNA) where: Base-Base interactions energy: -760.874 where: short stacking energy: -358.571 Base-Backbone interact. energy: -1.048 local terms energy: -524.336799 where: bonds (distance) C4'-P energy: -124.976 bonds (distance) P-C4' energy: -147.034 flat angles C4'-P-C4' energy: -130.071 flat angles P-C4'-P energy: -90.472 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.620 (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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -3099.438779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.438779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.795731 (E_RNA) where: Base-Base interactions energy: -2233.062 where: short stacking energy: -900.350 Base-Backbone interact. energy: -6.121 local terms energy: -860.612895 where: bonds (distance) C4'-P energy: -150.372 bonds (distance) P-C4' energy: -162.932 flat angles C4'-P-C4' energy: -181.081 flat angles P-C4'-P energy: -123.051 tors. eta vs tors. theta energy: -243.176 Dist. restrs. and SS energy: 0.357 (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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2920.291485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.291485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.620489 (E_RNA) where: Base-Base interactions energy: -2037.781 where: short stacking energy: -862.505 Base-Backbone interact. energy: -0.861 local terms energy: -881.978758 where: bonds (distance) C4'-P energy: -166.852 bonds (distance) P-C4' energy: -166.296 flat angles C4'-P-C4' energy: -176.585 flat angles P-C4'-P energy: -130.629 tors. eta vs tors. theta energy: -241.617 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2838.315251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.315251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.984663 (E_RNA) where: Base-Base interactions energy: -2000.507 where: short stacking energy: -830.187 Base-Backbone interact. energy: 1.341 local terms energy: -839.818353 where: bonds (distance) C4'-P energy: -142.938 bonds (distance) P-C4' energy: -167.881 flat angles C4'-P-C4' energy: -183.447 flat angles P-C4'-P energy: -111.064 tors. eta vs tors. theta energy: -234.488 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2656.190322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.190322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.371763 (E_RNA) where: Base-Base interactions energy: -1868.137 where: short stacking energy: -807.363 Base-Backbone interact. energy: -0.132 local terms energy: -789.103695 where: bonds (distance) C4'-P energy: -135.706 bonds (distance) P-C4' energy: -164.895 flat angles C4'-P-C4' energy: -162.138 flat angles P-C4'-P energy: -97.023 tors. eta vs tors. theta energy: -229.343 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2581.383802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.383802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.410878 (E_RNA) where: Base-Base interactions energy: -1805.385 where: short stacking energy: -791.354 Base-Backbone interact. energy: -0.010 local terms energy: -777.015845 where: bonds (distance) C4'-P energy: -136.489 bonds (distance) P-C4' energy: -159.521 flat angles C4'-P-C4' energy: -167.161 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -212.989 Dist. restrs. and SS energy: 1.027 (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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2261.486931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.486931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.697218 (E_RNA) where: Base-Base interactions energy: -1579.238 where: short stacking energy: -686.213 Base-Backbone interact. energy: 5.822 local terms energy: -689.280923 where: bonds (distance) C4'-P energy: -136.564 bonds (distance) P-C4' energy: -136.654 flat angles C4'-P-C4' energy: -147.431 flat angles P-C4'-P energy: -99.718 tors. eta vs tors. theta energy: -168.913 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2132.483218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.483218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.372140 (E_RNA) where: Base-Base interactions energy: -1425.950 where: short stacking energy: -636.057 Base-Backbone interact. energy: -4.619 local terms energy: -702.802953 where: bonds (distance) C4'-P energy: -133.027 bonds (distance) P-C4' energy: -144.059 flat angles C4'-P-C4' energy: -168.723 flat angles P-C4'-P energy: -97.575 tors. eta vs tors. theta energy: -159.419 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1963.128556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.128556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.590853 (E_RNA) where: Base-Base interactions energy: -1297.246 where: short stacking energy: -580.385 Base-Backbone interact. energy: 4.848 local terms energy: -671.193250 where: bonds (distance) C4'-P energy: -153.181 bonds (distance) P-C4' energy: -132.227 flat angles C4'-P-C4' energy: -155.059 flat angles P-C4'-P energy: -92.355 tors. eta vs tors. theta energy: -138.371 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1537.221475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.221475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.130708 (E_RNA) where: Base-Base interactions energy: -987.000 where: short stacking energy: -450.615 Base-Backbone interact. energy: 0.763 local terms energy: -552.893966 where: bonds (distance) C4'-P energy: -113.741 bonds (distance) P-C4' energy: -137.204 flat angles C4'-P-C4' energy: -125.244 flat angles P-C4'-P energy: -97.137 tors. eta vs tors. theta energy: -79.567 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1316.825003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.825003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.936828 (E_RNA) where: Base-Base interactions energy: -811.157 where: short stacking energy: -382.557 Base-Backbone interact. energy: 7.646 local terms energy: -514.425932 where: bonds (distance) C4'-P energy: -134.046 bonds (distance) P-C4' energy: -134.693 flat angles C4'-P-C4' energy: -118.701 flat angles P-C4'-P energy: -86.365 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -3100.059409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.059409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.921017 (E_RNA) where: Base-Base interactions energy: -2200.562 where: short stacking energy: -906.827 Base-Backbone interact. energy: -3.989 local terms energy: -896.370876 where: bonds (distance) C4'-P energy: -162.221 bonds (distance) P-C4' energy: -161.285 flat angles C4'-P-C4' energy: -197.064 flat angles P-C4'-P energy: -132.709 tors. eta vs tors. theta energy: -243.092 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2974.413478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.413478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.709599 (E_RNA) where: Base-Base interactions energy: -2071.394 where: short stacking energy: -873.126 Base-Backbone interact. energy: -2.963 local terms energy: -900.352323 where: bonds (distance) C4'-P energy: -163.783 bonds (distance) P-C4' energy: -173.795 flat angles C4'-P-C4' energy: -188.344 flat angles P-C4'-P energy: -129.762 tors. eta vs tors. theta energy: -244.668 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2859.671929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.671929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.292809 (E_RNA) where: Base-Base interactions energy: -2021.284 where: short stacking energy: -833.796 Base-Backbone interact. energy: -0.031 local terms energy: -838.977967 where: bonds (distance) C4'-P energy: -154.327 bonds (distance) P-C4' energy: -153.729 flat angles C4'-P-C4' energy: -182.641 flat angles P-C4'-P energy: -128.118 tors. eta vs tors. theta energy: -220.162 Dist. restrs. and SS energy: 0.621 (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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2698.287259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.287259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.530089 (E_RNA) where: Base-Base interactions energy: -1880.106 where: short stacking energy: -808.093 Base-Backbone interact. energy: -2.656 local terms energy: -815.768376 where: bonds (distance) C4'-P energy: -145.436 bonds (distance) P-C4' energy: -157.392 flat angles C4'-P-C4' energy: -174.871 flat angles P-C4'-P energy: -108.606 tors. eta vs tors. theta energy: -229.464 Dist. restrs. and SS energy: 0.243 (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: 301 Temperature: 1.100000 Total energy: -2609.196881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.196881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.788097 (E_RNA) where: Base-Base interactions energy: -1805.822 where: short stacking energy: -756.892 Base-Backbone interact. energy: 2.293 local terms energy: -806.258662 where: bonds (distance) C4'-P energy: -148.495 bonds (distance) P-C4' energy: -135.057 flat angles C4'-P-C4' energy: -162.191 flat angles P-C4'-P energy: -131.586 tors. eta vs tors. theta energy: -228.930 Dist. restrs. and SS energy: 0.591 (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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2259.856776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.856776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.658874 (E_RNA) where: Base-Base interactions energy: -1526.687 where: short stacking energy: -665.085 Base-Backbone interact. energy: 1.227 local terms energy: -735.198366 where: bonds (distance) C4'-P energy: -137.249 bonds (distance) P-C4' energy: -138.045 flat angles C4'-P-C4' energy: -169.168 flat angles P-C4'-P energy: -108.465 tors. eta vs tors. theta energy: -182.271 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2146.389598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.389598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.959388 (E_RNA) where: Base-Base interactions energy: -1470.135 where: short stacking energy: -616.583 Base-Backbone interact. energy: -0.603 local terms energy: -676.221301 where: bonds (distance) C4'-P energy: -147.558 bonds (distance) P-C4' energy: -141.227 flat angles C4'-P-C4' energy: -139.698 flat angles P-C4'-P energy: -84.697 tors. eta vs tors. theta energy: -163.042 Dist. restrs. and SS energy: 0.570 (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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1941.248194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.248194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.232152 (E_RNA) where: Base-Base interactions energy: -1294.757 where: short stacking energy: -586.398 Base-Backbone interact. energy: -0.452 local terms energy: -647.022754 where: bonds (distance) C4'-P energy: -138.334 bonds (distance) P-C4' energy: -145.840 flat angles C4'-P-C4' energy: -146.102 flat angles P-C4'-P energy: -82.867 tors. eta vs tors. theta energy: -133.880 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1586.220887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.220887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.983006 (E_RNA) where: Base-Base interactions energy: -993.498 where: short stacking energy: -460.634 Base-Backbone interact. energy: 2.598 local terms energy: -596.082652 where: bonds (distance) C4'-P energy: -139.569 bonds (distance) P-C4' energy: -153.681 flat angles C4'-P-C4' energy: -146.836 flat angles P-C4'-P energy: -80.137 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1313.989835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.850746 (E_RNA) where: Base-Base interactions energy: -779.915 where: short stacking energy: -362.292 Base-Backbone interact. energy: -2.681 local terms energy: -532.255177 where: bonds (distance) C4'-P energy: -151.773 bonds (distance) P-C4' energy: -128.389 flat angles C4'-P-C4' energy: -136.562 flat angles P-C4'-P energy: -74.389 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.861 (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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -3100.601561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.601561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.890115 (E_RNA) where: Base-Base interactions energy: -2200.083 where: short stacking energy: -881.796 Base-Backbone interact. energy: -3.211 local terms energy: -897.595616 where: bonds (distance) C4'-P energy: -166.821 bonds (distance) P-C4' energy: -171.806 flat angles C4'-P-C4' energy: -189.523 flat angles P-C4'-P energy: -135.460 tors. eta vs tors. theta energy: -233.985 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2952.062644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.062644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.122025 (E_RNA) where: Base-Base interactions energy: -2042.154 where: short stacking energy: -861.949 Base-Backbone interact. energy: -2.555 local terms energy: -907.412722 where: bonds (distance) C4'-P energy: -154.986 bonds (distance) P-C4' energy: -166.463 flat angles C4'-P-C4' energy: -194.526 flat angles P-C4'-P energy: -139.132 tors. eta vs tors. theta energy: -252.306 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2855.786830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.786830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.107518 (E_RNA) where: Base-Base interactions energy: -1995.072 where: short stacking energy: -829.465 Base-Backbone interact. energy: -2.013 local terms energy: -859.022216 where: bonds (distance) C4'-P energy: -167.617 bonds (distance) P-C4' energy: -154.489 flat angles C4'-P-C4' energy: -178.141 flat angles P-C4'-P energy: -130.526 tors. eta vs tors. theta energy: -228.249 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2704.407555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.407555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.589847 (E_RNA) where: Base-Base interactions energy: -1890.191 where: short stacking energy: -824.665 Base-Backbone interact. energy: 2.702 local terms energy: -817.100821 where: bonds (distance) C4'-P energy: -132.752 bonds (distance) P-C4' energy: -151.869 flat angles C4'-P-C4' energy: -174.612 flat angles P-C4'-P energy: -123.189 tors. eta vs tors. theta energy: -234.678 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2567.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.564809 (E_RNA) where: Base-Base interactions energy: -1787.898 where: short stacking energy: -723.175 Base-Backbone interact. energy: -4.276 local terms energy: -775.390787 where: bonds (distance) C4'-P energy: -138.282 bonds (distance) P-C4' energy: -149.099 flat angles C4'-P-C4' energy: -168.672 flat angles P-C4'-P energy: -121.684 tors. eta vs tors. theta energy: -197.655 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2270.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.338036 (E_RNA) where: Base-Base interactions energy: -1520.603 where: short stacking energy: -660.647 Base-Backbone interact. energy: 2.988 local terms energy: -753.722875 where: bonds (distance) C4'-P energy: -142.578 bonds (distance) P-C4' energy: -144.585 flat angles C4'-P-C4' energy: -175.452 flat angles P-C4'-P energy: -109.055 tors. eta vs tors. theta energy: -182.052 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2144.718699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.718699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.861492 (E_RNA) where: Base-Base interactions energy: -1476.479 where: short stacking energy: -621.008 Base-Backbone interact. energy: -0.120 local terms energy: -669.262648 where: bonds (distance) C4'-P energy: -117.842 bonds (distance) P-C4' energy: -145.110 flat angles C4'-P-C4' energy: -165.176 flat angles P-C4'-P energy: -95.272 tors. eta vs tors. theta energy: -145.863 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1928.378369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.378369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.326977 (E_RNA) where: Base-Base interactions energy: -1299.918 where: short stacking energy: -590.644 Base-Backbone interact. energy: -3.366 local terms energy: -628.042911 where: bonds (distance) C4'-P energy: -135.338 bonds (distance) P-C4' energy: -137.932 flat angles C4'-P-C4' energy: -152.406 flat angles P-C4'-P energy: -69.437 tors. eta vs tors. theta energy: -132.931 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1476.522874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.522874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.964250 (E_RNA) where: Base-Base interactions energy: -952.651 where: short stacking energy: -439.693 Base-Backbone interact. energy: 2.834 local terms energy: -527.146997 where: bonds (distance) C4'-P energy: -132.686 bonds (distance) P-C4' energy: -129.538 flat angles C4'-P-C4' energy: -127.867 flat angles P-C4'-P energy: -70.903 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1256.595219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.595219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.513501 (E_RNA) where: Base-Base interactions energy: -749.085 where: short stacking energy: -348.002 Base-Backbone interact. energy: -1.477 local terms energy: -506.951172 where: bonds (distance) C4'-P energy: -147.377 bonds (distance) P-C4' energy: -156.107 flat angles C4'-P-C4' energy: -118.741 flat angles P-C4'-P energy: -68.794 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -3109.372082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.372082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.738842 (E_RNA) where: Base-Base interactions energy: -2237.023 where: short stacking energy: -904.925 Base-Backbone interact. energy: -3.938 local terms energy: -868.778456 where: bonds (distance) C4'-P energy: -150.566 bonds (distance) P-C4' energy: -154.962 flat angles C4'-P-C4' energy: -194.380 flat angles P-C4'-P energy: -133.941 tors. eta vs tors. theta energy: -234.929 Dist. restrs. and SS energy: 0.367 (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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2868.569618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.569618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.855193 (E_RNA) where: Base-Base interactions energy: -2026.842 where: short stacking energy: -872.792 Base-Backbone interact. energy: -3.940 local terms energy: -838.072824 where: bonds (distance) C4'-P energy: -152.121 bonds (distance) P-C4' energy: -151.253 flat angles C4'-P-C4' energy: -181.084 flat angles P-C4'-P energy: -121.452 tors. eta vs tors. theta energy: -232.163 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2878.630373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.630373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.640735 (E_RNA) where: Base-Base interactions energy: -1994.433 where: short stacking energy: -861.430 Base-Backbone interact. energy: 2.047 local terms energy: -887.254648 where: bonds (distance) C4'-P energy: -154.533 bonds (distance) P-C4' energy: -175.151 flat angles C4'-P-C4' energy: -187.509 flat angles P-C4'-P energy: -124.220 tors. eta vs tors. theta energy: -245.842 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2698.279926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.279926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.529093 (E_RNA) where: Base-Base interactions energy: -1852.251 where: short stacking energy: -833.165 Base-Backbone interact. energy: 1.488 local terms energy: -847.765456 where: bonds (distance) C4'-P energy: -152.490 bonds (distance) P-C4' energy: -161.305 flat angles C4'-P-C4' energy: -178.159 flat angles P-C4'-P energy: -120.617 tors. eta vs tors. theta energy: -235.194 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2575.526525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.526525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.691977 (E_RNA) where: Base-Base interactions energy: -1782.012 where: short stacking energy: -792.032 Base-Backbone interact. energy: -2.386 local terms energy: -792.293944 where: bonds (distance) C4'-P energy: -139.268 bonds (distance) P-C4' energy: -175.289 flat angles C4'-P-C4' energy: -158.969 flat angles P-C4'-P energy: -97.215 tors. eta vs tors. theta energy: -221.552 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2223.573439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.573439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.522592 (E_RNA) where: Base-Base interactions energy: -1508.792 where: short stacking energy: -657.358 Base-Backbone interact. energy: -2.948 local terms energy: -712.782833 where: bonds (distance) C4'-P energy: -149.007 bonds (distance) P-C4' energy: -127.507 flat angles C4'-P-C4' energy: -155.873 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -186.190 Dist. restrs. and SS energy: 0.949 (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: 303 Temperature: 1.200000 Total energy: -2181.411017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.411017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.585181 (E_RNA) where: Base-Base interactions energy: -1524.026 where: short stacking energy: -637.975 Base-Backbone interact. energy: -3.132 local terms energy: -654.427372 where: bonds (distance) C4'-P energy: -124.800 bonds (distance) P-C4' energy: -132.187 flat angles C4'-P-C4' energy: -162.497 flat angles P-C4'-P energy: -90.525 tors. eta vs tors. theta energy: -144.419 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1952.897292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.897292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.734308 (E_RNA) where: Base-Base interactions energy: -1332.651 where: short stacking energy: -585.548 Base-Backbone interact. energy: -2.722 local terms energy: -618.361239 where: bonds (distance) C4'-P energy: -137.800 bonds (distance) P-C4' energy: -149.041 flat angles C4'-P-C4' energy: -139.879 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -124.671 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1532.024070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.024070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.176472 (E_RNA) where: Base-Base interactions energy: -984.244 where: short stacking energy: -466.230 Base-Backbone interact. energy: 6.107 local terms energy: -555.039609 where: bonds (distance) C4'-P energy: -134.287 bonds (distance) P-C4' energy: -133.163 flat angles C4'-P-C4' energy: -132.625 flat angles P-C4'-P energy: -69.285 tors. eta vs tors. theta energy: -85.680 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1253.266642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.266642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.193977 (E_RNA) where: Base-Base interactions energy: -753.166 where: short stacking energy: -359.970 Base-Backbone interact. energy: -4.289 local terms energy: -496.739249 where: bonds (distance) C4'-P energy: -122.012 bonds (distance) P-C4' energy: -130.700 flat angles C4'-P-C4' energy: -121.103 flat angles P-C4'-P energy: -83.961 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -3079.107620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.107620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.930687 (E_RNA) where: Base-Base interactions energy: -2198.308 where: short stacking energy: -902.893 Base-Backbone interact. energy: -4.506 local terms energy: -877.116145 where: bonds (distance) C4'-P energy: -148.161 bonds (distance) P-C4' energy: -168.365 flat angles C4'-P-C4' energy: -185.698 flat angles P-C4'-P energy: -134.930 tors. eta vs tors. theta energy: -239.962 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2923.674993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.674993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.098042 (E_RNA) where: Base-Base interactions energy: -2061.060 where: short stacking energy: -859.470 Base-Backbone interact. energy: -4.387 local terms energy: -858.651221 where: bonds (distance) C4'-P energy: -159.117 bonds (distance) P-C4' energy: -164.702 flat angles C4'-P-C4' energy: -187.623 flat angles P-C4'-P energy: -105.314 tors. eta vs tors. theta energy: -241.896 Dist. restrs. and SS energy: 0.423 (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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2864.662803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.662803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.953892 (E_RNA) where: Base-Base interactions energy: -2013.873 where: short stacking energy: -869.654 Base-Backbone interact. energy: -1.739 local terms energy: -849.341946 where: bonds (distance) C4'-P energy: -133.883 bonds (distance) P-C4' energy: -163.526 flat angles C4'-P-C4' energy: -191.738 flat angles P-C4'-P energy: -120.393 tors. eta vs tors. theta energy: -239.802 Dist. restrs. and SS energy: 0.291 (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: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2638.931771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.931771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.247051 (E_RNA) where: Base-Base interactions energy: -1833.426 where: short stacking energy: -790.892 Base-Backbone interact. energy: -1.113 local terms energy: -804.708321 where: bonds (distance) C4'-P energy: -143.671 bonds (distance) P-C4' energy: -155.485 flat angles C4'-P-C4' energy: -180.173 flat angles P-C4'-P energy: -112.475 tors. eta vs tors. theta energy: -212.905 Dist. restrs. and SS energy: 0.315 (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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2553.254045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.254045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.467819 (E_RNA) where: Base-Base interactions energy: -1768.689 where: short stacking energy: -729.780 Base-Backbone interact. energy: -2.661 local terms energy: -782.117676 where: bonds (distance) C4'-P energy: -141.879 bonds (distance) P-C4' energy: -165.681 flat angles C4'-P-C4' energy: -165.717 flat angles P-C4'-P energy: -81.808 tors. eta vs tors. theta energy: -227.031 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2282.925897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.925897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.489544 (E_RNA) where: Base-Base interactions energy: -1542.616 where: short stacking energy: -671.829 Base-Backbone interact. energy: -2.932 local terms energy: -737.942073 where: bonds (distance) C4'-P energy: -160.514 bonds (distance) P-C4' energy: -145.218 flat angles C4'-P-C4' energy: -152.488 flat angles P-C4'-P energy: -105.407 tors. eta vs tors. theta energy: -174.316 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2155.132428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.132428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.953649 (E_RNA) where: Base-Base interactions energy: -1471.911 where: short stacking energy: -641.347 Base-Backbone interact. energy: -1.996 local terms energy: -682.046887 where: bonds (distance) C4'-P energy: -133.861 bonds (distance) P-C4' energy: -157.214 flat angles C4'-P-C4' energy: -155.141 flat angles P-C4'-P energy: -89.865 tors. eta vs tors. theta energy: -145.965 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1927.557381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.557381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.729105 (E_RNA) where: Base-Base interactions energy: -1304.521 where: short stacking energy: -587.524 Base-Backbone interact. energy: 3.534 local terms energy: -627.741842 where: bonds (distance) C4'-P energy: -123.732 bonds (distance) P-C4' energy: -139.301 flat angles C4'-P-C4' energy: -152.845 flat angles P-C4'-P energy: -82.941 tors. eta vs tors. theta energy: -128.922 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1536.038577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.038577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.318272 (E_RNA) where: Base-Base interactions energy: -976.762 where: short stacking energy: -435.788 Base-Backbone interact. energy: -0.101 local terms energy: -560.455069 where: bonds (distance) C4'-P energy: -115.041 bonds (distance) P-C4' energy: -144.125 flat angles C4'-P-C4' energy: -122.624 flat angles P-C4'-P energy: -95.869 tors. eta vs tors. theta energy: -82.796 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1207.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.656122 (E_RNA) where: Base-Base interactions energy: -706.815 where: short stacking energy: -344.908 Base-Backbone interact. energy: 4.271 local terms energy: -505.111345 where: bonds (distance) C4'-P energy: -129.737 bonds (distance) P-C4' energy: -141.321 flat angles C4'-P-C4' energy: -130.703 flat angles P-C4'-P energy: -84.151 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -3087.609860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.609860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.073553 (E_RNA) where: Base-Base interactions energy: -2194.026 where: short stacking energy: -898.757 Base-Backbone interact. energy: -1.265 local terms energy: -892.782574 where: bonds (distance) C4'-P energy: -171.415 bonds (distance) P-C4' energy: -158.933 flat angles C4'-P-C4' energy: -195.036 flat angles P-C4'-P energy: -118.531 tors. eta vs tors. theta energy: -248.868 Dist. restrs. and SS energy: 0.464 (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: 305 Temperature: 0.950000 Total energy: -2937.780929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.780929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.231827 (E_RNA) where: Base-Base interactions energy: -2070.919 where: short stacking energy: -857.693 Base-Backbone interact. energy: 0.771 local terms energy: -868.083459 where: bonds (distance) C4'-P energy: -170.111 bonds (distance) P-C4' energy: -156.335 flat angles C4'-P-C4' energy: -181.617 flat angles P-C4'-P energy: -119.108 tors. eta vs tors. theta energy: -240.912 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2841.322152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.322152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.078227 (E_RNA) where: Base-Base interactions energy: -1993.762 where: short stacking energy: -820.025 Base-Backbone interact. energy: 2.709 local terms energy: -851.025726 where: bonds (distance) C4'-P energy: -165.492 bonds (distance) P-C4' energy: -166.251 flat angles C4'-P-C4' energy: -186.570 flat angles P-C4'-P energy: -115.288 tors. eta vs tors. theta energy: -217.425 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2648.032854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.032854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.450008 (E_RNA) where: Base-Base interactions energy: -1816.285 where: short stacking energy: -786.662 Base-Backbone interact. energy: -1.106 local terms energy: -831.058491 where: bonds (distance) C4'-P energy: -145.434 bonds (distance) P-C4' energy: -156.976 flat angles C4'-P-C4' energy: -183.595 flat angles P-C4'-P energy: -125.484 tors. eta vs tors. theta energy: -219.570 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2545.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.954208 (E_RNA) where: Base-Base interactions energy: -1766.210 where: short stacking energy: -724.059 Base-Backbone interact. energy: -0.312 local terms energy: -779.432624 where: bonds (distance) C4'-P energy: -149.293 bonds (distance) P-C4' energy: -162.195 flat angles C4'-P-C4' energy: -167.062 flat angles P-C4'-P energy: -94.466 tors. eta vs tors. theta energy: -206.417 Dist. restrs. and SS energy: 0.275 (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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2282.489714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.489714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.620904 (E_RNA) where: Base-Base interactions energy: -1573.426 where: short stacking energy: -708.700 Base-Backbone interact. energy: -0.712 local terms energy: -709.482443 where: bonds (distance) C4'-P energy: -141.490 bonds (distance) P-C4' energy: -123.914 flat angles C4'-P-C4' energy: -145.926 flat angles P-C4'-P energy: -115.958 tors. eta vs tors. theta energy: -182.195 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2090.852726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.852726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.402223 (E_RNA) where: Base-Base interactions energy: -1430.937 where: short stacking energy: -606.527 Base-Backbone interact. energy: -0.392 local terms energy: -660.073201 where: bonds (distance) C4'-P energy: -137.827 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -146.815 flat angles P-C4'-P energy: -104.576 tors. eta vs tors. theta energy: -142.275 Dist. restrs. and SS energy: 0.549 (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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1876.864292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.864292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.014816 (E_RNA) where: Base-Base interactions energy: -1249.081 where: short stacking energy: -535.890 Base-Backbone interact. energy: -2.008 local terms energy: -626.925692 where: bonds (distance) C4'-P energy: -134.715 bonds (distance) P-C4' energy: -115.808 flat angles C4'-P-C4' energy: -150.181 flat angles P-C4'-P energy: -101.780 tors. eta vs tors. theta energy: -124.442 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1637.112524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.112524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.516533 (E_RNA) where: Base-Base interactions energy: -1049.213 where: short stacking energy: -458.898 Base-Backbone interact. energy: -2.050 local terms energy: -586.253486 where: bonds (distance) C4'-P energy: -129.908 bonds (distance) P-C4' energy: -127.855 flat angles C4'-P-C4' energy: -135.968 flat angles P-C4'-P energy: -112.200 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1208.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.883099 (E_RNA) where: Base-Base interactions energy: -734.758 where: short stacking energy: -374.484 Base-Backbone interact. energy: 1.450 local terms energy: -476.574503 where: bonds (distance) C4'-P energy: -117.210 bonds (distance) P-C4' energy: -122.278 flat angles C4'-P-C4' energy: -122.829 flat angles P-C4'-P energy: -62.035 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -3095.052183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.052183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.816311 (E_RNA) where: Base-Base interactions energy: -2225.915 where: short stacking energy: -916.090 Base-Backbone interact. energy: -3.547 local terms energy: -866.353708 where: bonds (distance) C4'-P energy: -174.289 bonds (distance) P-C4' energy: -164.402 flat angles C4'-P-C4' energy: -186.731 flat angles P-C4'-P energy: -112.957 tors. eta vs tors. theta energy: -227.974 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2944.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.524060 (E_RNA) where: Base-Base interactions energy: -2089.469 where: short stacking energy: -865.905 Base-Backbone interact. energy: -6.126 local terms energy: -849.929290 where: bonds (distance) C4'-P energy: -149.670 bonds (distance) P-C4' energy: -143.402 flat angles C4'-P-C4' energy: -198.739 flat angles P-C4'-P energy: -123.893 tors. eta vs tors. theta energy: -234.225 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2835.892343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.892343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.053233 (E_RNA) where: Base-Base interactions energy: -1988.133 where: short stacking energy: -847.995 Base-Backbone interact. energy: -6.033 local terms energy: -841.887863 where: bonds (distance) C4'-P energy: -139.989 bonds (distance) P-C4' energy: -160.676 flat angles C4'-P-C4' energy: -185.020 flat angles P-C4'-P energy: -115.303 tors. eta vs tors. theta energy: -240.900 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2665.282380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.282380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.791765 (E_RNA) where: Base-Base interactions energy: -1838.868 where: short stacking energy: -807.590 Base-Backbone interact. energy: 6.264 local terms energy: -833.188138 where: bonds (distance) C4'-P energy: -154.351 bonds (distance) P-C4' energy: -163.596 flat angles C4'-P-C4' energy: -178.024 flat angles P-C4'-P energy: -118.331 tors. eta vs tors. theta energy: -218.886 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2537.539076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.539076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.971231 (E_RNA) where: Base-Base interactions energy: -1754.216 where: short stacking energy: -772.234 Base-Backbone interact. energy: -0.259 local terms energy: -783.495656 where: bonds (distance) C4'-P energy: -128.351 bonds (distance) P-C4' energy: -148.236 flat angles C4'-P-C4' energy: -166.817 flat angles P-C4'-P energy: -121.796 tors. eta vs tors. theta energy: -218.296 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2318.782206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.782206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.476213 (E_RNA) where: Base-Base interactions energy: -1561.350 where: short stacking energy: -691.591 Base-Backbone interact. energy: -2.749 local terms energy: -755.377877 where: bonds (distance) C4'-P energy: -142.659 bonds (distance) P-C4' energy: -144.601 flat angles C4'-P-C4' energy: -167.522 flat angles P-C4'-P energy: -113.578 tors. eta vs tors. theta energy: -187.018 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2065.741754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.741754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.442598 (E_RNA) where: Base-Base interactions energy: -1424.006 where: short stacking energy: -581.666 Base-Backbone interact. energy: -6.968 local terms energy: -635.468583 where: bonds (distance) C4'-P energy: -143.840 bonds (distance) P-C4' energy: -139.671 flat angles C4'-P-C4' energy: -123.349 flat angles P-C4'-P energy: -95.674 tors. eta vs tors. theta energy: -132.934 Dist. restrs. and SS energy: 0.701 (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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1926.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.812347 (E_RNA) where: Base-Base interactions energy: -1280.278 where: short stacking energy: -545.530 Base-Backbone interact. energy: -2.582 local terms energy: -643.952237 where: bonds (distance) C4'-P energy: -124.644 bonds (distance) P-C4' energy: -131.693 flat angles C4'-P-C4' energy: -165.869 flat angles P-C4'-P energy: -102.492 tors. eta vs tors. theta energy: -119.254 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1649.843281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.843281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.280073 (E_RNA) where: Base-Base interactions energy: -1028.359 where: short stacking energy: -477.169 Base-Backbone interact. energy: 0.367 local terms energy: -622.288532 where: bonds (distance) C4'-P energy: -130.648 bonds (distance) P-C4' energy: -158.924 flat angles C4'-P-C4' energy: -152.827 flat angles P-C4'-P energy: -99.444 tors. eta vs tors. theta energy: -80.445 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1270.733032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.733032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.522043 (E_RNA) where: Base-Base interactions energy: -749.639 where: short stacking energy: -362.409 Base-Backbone interact. energy: -1.702 local terms energy: -520.181465 where: bonds (distance) C4'-P energy: -131.784 bonds (distance) P-C4' energy: -125.996 flat angles C4'-P-C4' energy: -137.026 flat angles P-C4'-P energy: -84.362 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -3058.894738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.894738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.302826 (E_RNA) where: Base-Base interactions energy: -2191.810 where: short stacking energy: -905.482 Base-Backbone interact. energy: -1.623 local terms energy: -865.869526 where: bonds (distance) C4'-P energy: -166.433 bonds (distance) P-C4' energy: -152.786 flat angles C4'-P-C4' energy: -187.995 flat angles P-C4'-P energy: -120.102 tors. eta vs tors. theta energy: -238.553 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2952.933811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.933811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.168534 (E_RNA) where: Base-Base interactions energy: -2095.142 where: short stacking energy: -873.226 Base-Backbone interact. energy: -4.571 local terms energy: -853.455789 where: bonds (distance) C4'-P energy: -165.306 bonds (distance) P-C4' energy: -133.951 flat angles C4'-P-C4' energy: -200.686 flat angles P-C4'-P energy: -119.802 tors. eta vs tors. theta energy: -233.711 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2876.071156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.071156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.823958 (E_RNA) where: Base-Base interactions energy: -1996.496 where: short stacking energy: -869.481 Base-Backbone interact. energy: -5.145 local terms energy: -875.182728 where: bonds (distance) C4'-P energy: -161.314 bonds (distance) P-C4' energy: -158.219 flat angles C4'-P-C4' energy: -180.255 flat angles P-C4'-P energy: -128.873 tors. eta vs tors. theta energy: -246.522 Dist. restrs. and SS energy: 0.753 (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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2640.356604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.356604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.020871 (E_RNA) where: Base-Base interactions energy: -1800.093 where: short stacking energy: -779.659 Base-Backbone interact. energy: -3.191 local terms energy: -837.736873 where: bonds (distance) C4'-P energy: -156.921 bonds (distance) P-C4' energy: -166.675 flat angles C4'-P-C4' energy: -177.933 flat angles P-C4'-P energy: -114.790 tors. eta vs tors. theta energy: -221.418 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2547.511963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.511963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.718572 (E_RNA) where: Base-Base interactions energy: -1768.027 where: short stacking energy: -761.889 Base-Backbone interact. energy: -1.350 local terms energy: -778.341508 where: bonds (distance) C4'-P energy: -143.432 bonds (distance) P-C4' energy: -137.454 flat angles C4'-P-C4' energy: -178.321 flat angles P-C4'-P energy: -114.295 tors. eta vs tors. theta energy: -204.839 Dist. restrs. and SS energy: 0.207 (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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2289.767269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.714394 (E_RNA) where: Base-Base interactions energy: -1550.006 where: short stacking energy: -680.061 Base-Backbone interact. energy: -0.321 local terms energy: -740.387524 where: bonds (distance) C4'-P energy: -146.361 bonds (distance) P-C4' energy: -152.370 flat angles C4'-P-C4' energy: -157.030 flat angles P-C4'-P energy: -105.125 tors. eta vs tors. theta energy: -179.501 Dist. restrs. and SS energy: 0.947 (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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2077.124181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.124181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.841269 (E_RNA) where: Base-Base interactions energy: -1413.742 where: short stacking energy: -605.535 Base-Backbone interact. energy: -1.434 local terms energy: -662.665792 where: bonds (distance) C4'-P energy: -135.244 bonds (distance) P-C4' energy: -141.704 flat angles C4'-P-C4' energy: -169.630 flat angles P-C4'-P energy: -78.456 tors. eta vs tors. theta energy: -137.632 Dist. restrs. and SS energy: 0.717 (S_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: 307 Temperature: 1.250000 Total energy: -1844.951829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.951829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.505042 (E_RNA) where: Base-Base interactions energy: -1235.728 where: short stacking energy: -557.906 Base-Backbone interact. energy: -0.842 local terms energy: -608.935005 where: bonds (distance) C4'-P energy: -127.691 bonds (distance) P-C4' energy: -125.943 flat angles C4'-P-C4' energy: -151.992 flat angles P-C4'-P energy: -95.265 tors. eta vs tors. theta energy: -108.044 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1607.946042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.946042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.566172 (E_RNA) where: Base-Base interactions energy: -989.932 where: short stacking energy: -471.022 Base-Backbone interact. energy: -1.445 local terms energy: -617.188814 where: bonds (distance) C4'-P energy: -146.248 bonds (distance) P-C4' energy: -143.725 flat angles C4'-P-C4' energy: -146.974 flat angles P-C4'-P energy: -112.198 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1256.413852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.413852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.761114 (E_RNA) where: Base-Base interactions energy: -753.541 where: short stacking energy: -377.564 Base-Backbone interact. energy: 0.416 local terms energy: -503.636095 where: bonds (distance) C4'-P energy: -122.793 bonds (distance) P-C4' energy: -119.195 flat angles C4'-P-C4' energy: -141.486 flat angles P-C4'-P energy: -75.587 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -3114.464406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.464406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.716519 (E_RNA) where: Base-Base interactions energy: -2226.767 where: short stacking energy: -923.700 Base-Backbone interact. energy: -3.289 local terms energy: -884.660537 where: bonds (distance) C4'-P energy: -156.053 bonds (distance) P-C4' energy: -161.829 flat angles C4'-P-C4' energy: -193.072 flat angles P-C4'-P energy: -129.505 tors. eta vs tors. theta energy: -244.201 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2926.374213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.374213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.870068 (E_RNA) where: Base-Base interactions energy: -2056.618 where: short stacking energy: -849.895 Base-Backbone interact. energy: -2.938 local terms energy: -867.314220 where: bonds (distance) C4'-P energy: -173.570 bonds (distance) P-C4' energy: -158.048 flat angles C4'-P-C4' energy: -177.515 flat angles P-C4'-P energy: -124.175 tors. eta vs tors. theta energy: -234.007 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2859.870039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.870039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.164902 (E_RNA) where: Base-Base interactions energy: -2003.944 where: short stacking energy: -853.863 Base-Backbone interact. energy: -1.601 local terms energy: -854.620526 where: bonds (distance) C4'-P energy: -163.141 bonds (distance) P-C4' energy: -159.741 flat angles C4'-P-C4' energy: -180.802 flat angles P-C4'-P energy: -102.767 tors. eta vs tors. theta energy: -248.170 Dist. restrs. and SS energy: 0.295 (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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2620.319197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.319197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.024909 (E_RNA) where: Base-Base interactions energy: -1826.699 where: short stacking energy: -799.587 Base-Backbone interact. energy: -1.812 local terms energy: -792.513489 where: bonds (distance) C4'-P energy: -153.331 bonds (distance) P-C4' energy: -154.100 flat angles C4'-P-C4' energy: -159.621 flat angles P-C4'-P energy: -104.853 tors. eta vs tors. theta energy: -220.609 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2570.508500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.508500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.266134 (E_RNA) where: Base-Base interactions energy: -1776.729 where: short stacking energy: -776.948 Base-Backbone interact. energy: -3.360 local terms energy: -791.176612 where: bonds (distance) C4'-P energy: -137.299 bonds (distance) P-C4' energy: -154.177 flat angles C4'-P-C4' energy: -177.290 flat angles P-C4'-P energy: -100.800 tors. eta vs tors. theta energy: -221.611 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2295.300312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.300312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.086469 (E_RNA) where: Base-Base interactions energy: -1564.480 where: short stacking energy: -673.682 Base-Backbone interact. energy: -1.952 local terms energy: -729.654460 where: bonds (distance) C4'-P energy: -134.355 bonds (distance) P-C4' energy: -148.165 flat angles C4'-P-C4' energy: -164.493 flat angles P-C4'-P energy: -115.491 tors. eta vs tors. theta energy: -167.150 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2112.954748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.289209 (E_RNA) where: Base-Base interactions energy: -1442.890 where: short stacking energy: -638.958 Base-Backbone interact. energy: -1.403 local terms energy: -669.996096 where: bonds (distance) C4'-P energy: -158.922 bonds (distance) P-C4' energy: -133.927 flat angles C4'-P-C4' energy: -132.041 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -157.220 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1918.904851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.904851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.275390 (E_RNA) where: Base-Base interactions energy: -1276.704 where: short stacking energy: -591.342 Base-Backbone interact. energy: -0.545 local terms energy: -643.025897 where: bonds (distance) C4'-P energy: -134.555 bonds (distance) P-C4' energy: -135.771 flat angles C4'-P-C4' energy: -153.958 flat angles P-C4'-P energy: -89.817 tors. eta vs tors. theta energy: -128.924 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1546.225042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.225042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.388327 (E_RNA) where: Base-Base interactions energy: -1013.564 where: short stacking energy: -487.825 Base-Backbone interact. energy: 6.289 local terms energy: -540.113726 where: bonds (distance) C4'-P energy: -132.984 bonds (distance) P-C4' energy: -123.259 flat angles C4'-P-C4' energy: -115.556 flat angles P-C4'-P energy: -98.849 tors. eta vs tors. theta energy: -69.467 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1280.945104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.945104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.188039 (E_RNA) where: Base-Base interactions energy: -817.028 where: short stacking energy: -368.909 Base-Backbone interact. energy: 3.083 local terms energy: -468.243698 where: bonds (distance) C4'-P energy: -123.931 bonds (distance) P-C4' energy: -121.548 flat angles C4'-P-C4' energy: -112.902 flat angles P-C4'-P energy: -67.494 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -3095.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.838495 (E_RNA) where: Base-Base interactions energy: -2234.688 where: short stacking energy: -900.037 Base-Backbone interact. energy: -0.516 local terms energy: -860.634450 where: bonds (distance) C4'-P energy: -155.312 bonds (distance) P-C4' energy: -159.735 flat angles C4'-P-C4' energy: -188.913 flat angles P-C4'-P energy: -115.932 tors. eta vs tors. theta energy: -240.742 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2947.754037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.754037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.281564 (E_RNA) where: Base-Base interactions energy: -2039.120 where: short stacking energy: -875.519 Base-Backbone interact. energy: -5.184 local terms energy: -903.976866 where: bonds (distance) C4'-P energy: -158.930 bonds (distance) P-C4' energy: -164.187 flat angles C4'-P-C4' energy: -202.928 flat angles P-C4'-P energy: -128.358 tors. eta vs tors. theta energy: -249.573 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2850.665957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.665957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.555280 (E_RNA) where: Base-Base interactions energy: -1996.502 where: short stacking energy: -841.078 Base-Backbone interact. energy: 2.304 local terms energy: -857.357071 where: bonds (distance) C4'-P energy: -161.543 bonds (distance) P-C4' energy: -153.685 flat angles C4'-P-C4' energy: -182.707 flat angles P-C4'-P energy: -111.535 tors. eta vs tors. theta energy: -247.888 Dist. restrs. and SS energy: 0.889 (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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2678.110312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.110312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.167162 (E_RNA) where: Base-Base interactions energy: -1840.533 where: short stacking energy: -786.751 Base-Backbone interact. energy: -1.425 local terms energy: -837.209493 where: bonds (distance) C4'-P energy: -157.937 bonds (distance) P-C4' energy: -167.673 flat angles C4'-P-C4' energy: -170.851 flat angles P-C4'-P energy: -107.641 tors. eta vs tors. theta energy: -233.107 Dist. restrs. and SS energy: 1.057 (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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2512.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.745028 (E_RNA) where: Base-Base interactions energy: -1711.837 where: short stacking energy: -753.502 Base-Backbone interact. energy: -2.352 local terms energy: -798.555766 where: bonds (distance) C4'-P energy: -160.606 bonds (distance) P-C4' energy: -146.496 flat angles C4'-P-C4' energy: -170.716 flat angles P-C4'-P energy: -107.557 tors. eta vs tors. theta energy: -213.181 Dist. restrs. and SS energy: 0.601 (S_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: 309 Temperature: 1.150000 Total energy: -2292.409129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.409129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.375350 (E_RNA) where: Base-Base interactions energy: -1585.295 where: short stacking energy: -706.508 Base-Backbone interact. energy: -2.178 local terms energy: -705.902299 where: bonds (distance) C4'-P energy: -122.010 bonds (distance) P-C4' energy: -148.311 flat angles C4'-P-C4' energy: -170.097 flat angles P-C4'-P energy: -95.238 tors. eta vs tors. theta energy: -170.247 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2119.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.127636 (E_RNA) where: Base-Base interactions energy: -1445.983 where: short stacking energy: -630.722 Base-Backbone interact. energy: 0.863 local terms energy: -675.008206 where: bonds (distance) C4'-P energy: -131.606 bonds (distance) P-C4' energy: -150.863 flat angles C4'-P-C4' energy: -149.163 flat angles P-C4'-P energy: -102.960 tors. eta vs tors. theta energy: -140.416 Dist. restrs. and SS energy: 0.343 (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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1874.471486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.471486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.567518 (E_RNA) where: Base-Base interactions energy: -1244.239 where: short stacking energy: -551.470 Base-Backbone interact. energy: -3.805 local terms energy: -627.522804 where: bonds (distance) C4'-P energy: -135.150 bonds (distance) P-C4' energy: -146.605 flat angles C4'-P-C4' energy: -139.384 flat angles P-C4'-P energy: -95.604 tors. eta vs tors. theta energy: -110.780 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1521.635289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.635289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.233533 (E_RNA) where: Base-Base interactions energy: -969.863 where: short stacking energy: -446.835 Base-Backbone interact. energy: 0.692 local terms energy: -553.063185 where: bonds (distance) C4'-P energy: -126.383 bonds (distance) P-C4' energy: -146.111 flat angles C4'-P-C4' energy: -136.581 flat angles P-C4'-P energy: -72.448 tors. eta vs tors. theta energy: -71.540 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1279.481612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.481612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.500180 (E_RNA) where: Base-Base interactions energy: -780.744 where: short stacking energy: -370.944 Base-Backbone interact. energy: -2.224 local terms energy: -497.531614 where: bonds (distance) C4'-P energy: -117.041 bonds (distance) P-C4' energy: -137.110 flat angles C4'-P-C4' energy: -122.216 flat angles P-C4'-P energy: -82.103 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -3107.959223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.959223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3108.603991 (E_RNA) where: Base-Base interactions energy: -2223.597 where: short stacking energy: -912.285 Base-Backbone interact. energy: -4.082 local terms energy: -880.924964 where: bonds (distance) C4'-P energy: -155.998 bonds (distance) P-C4' energy: -162.110 flat angles C4'-P-C4' energy: -186.286 flat angles P-C4'-P energy: -138.630 tors. eta vs tors. theta energy: -237.901 Dist. restrs. and SS energy: 0.645 (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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2940.845714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.845714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.258134 (E_RNA) where: Base-Base interactions energy: -2054.260 where: short stacking energy: -873.076 Base-Backbone interact. energy: -3.372 local terms energy: -883.625522 where: bonds (distance) C4'-P energy: -144.140 bonds (distance) P-C4' energy: -176.336 flat angles C4'-P-C4' energy: -193.264 flat angles P-C4'-P energy: -122.174 tors. eta vs tors. theta energy: -247.712 Dist. restrs. and SS energy: 0.412 (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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2822.666324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.666324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.528892 (E_RNA) where: Base-Base interactions energy: -2001.214 where: short stacking energy: -831.835 Base-Backbone interact. energy: -0.847 local terms energy: -821.468334 where: bonds (distance) C4'-P energy: -149.773 bonds (distance) P-C4' energy: -147.375 flat angles C4'-P-C4' energy: -179.353 flat angles P-C4'-P energy: -113.831 tors. eta vs tors. theta energy: -231.135 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2666.773946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.773946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.304249 (E_RNA) where: Base-Base interactions energy: -1880.768 where: short stacking energy: -821.206 Base-Backbone interact. energy: -0.869 local terms energy: -785.667084 where: bonds (distance) C4'-P energy: -125.528 bonds (distance) P-C4' energy: -163.162 flat angles C4'-P-C4' energy: -169.904 flat angles P-C4'-P energy: -105.166 tors. eta vs tors. theta energy: -221.908 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2550.405382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.405382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.614435 (E_RNA) where: Base-Base interactions energy: -1779.248 where: short stacking energy: -770.803 Base-Backbone interact. energy: 1.636 local terms energy: -773.002048 where: bonds (distance) C4'-P energy: -142.585 bonds (distance) P-C4' energy: -131.453 flat angles C4'-P-C4' energy: -161.749 flat angles P-C4'-P energy: -121.528 tors. eta vs tors. theta energy: -215.686 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2316.242105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.242105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.733457 (E_RNA) where: Base-Base interactions energy: -1584.420 where: short stacking energy: -684.862 Base-Backbone interact. energy: -1.644 local terms energy: -730.669572 where: bonds (distance) C4'-P energy: -156.797 bonds (distance) P-C4' energy: -148.527 flat angles C4'-P-C4' energy: -152.203 flat angles P-C4'-P energy: -100.068 tors. eta vs tors. theta energy: -173.075 Dist. restrs. and SS energy: 0.491 (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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2155.561800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.561800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.345807 (E_RNA) where: Base-Base interactions energy: -1505.523 where: short stacking energy: -644.945 Base-Backbone interact. energy: -4.039 local terms energy: -646.783898 where: bonds (distance) C4'-P energy: -141.745 bonds (distance) P-C4' energy: -107.574 flat angles C4'-P-C4' energy: -163.137 flat angles P-C4'-P energy: -79.193 tors. eta vs tors. theta energy: -155.135 Dist. restrs. and SS energy: 0.784 (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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1827.252860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.252860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.454444 (E_RNA) where: Base-Base interactions energy: -1208.528 where: short stacking energy: -520.790 Base-Backbone interact. energy: -1.412 local terms energy: -618.514628 where: bonds (distance) C4'-P energy: -152.224 bonds (distance) P-C4' energy: -123.856 flat angles C4'-P-C4' energy: -140.778 flat angles P-C4'-P energy: -87.408 tors. eta vs tors. theta energy: -114.249 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1588.537085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.537085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.730832 (E_RNA) where: Base-Base interactions energy: -988.622 where: short stacking energy: -484.466 Base-Backbone interact. energy: 2.972 local terms energy: -604.081019 where: bonds (distance) C4'-P energy: -126.628 bonds (distance) P-C4' energy: -161.963 flat angles C4'-P-C4' energy: -135.658 flat angles P-C4'-P energy: -88.036 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1347.677486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.677486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.977324 (E_RNA) where: Base-Base interactions energy: -840.270 where: short stacking energy: -375.759 Base-Backbone interact. energy: 0.286 local terms energy: -508.993373 where: bonds (distance) C4'-P energy: -122.747 bonds (distance) P-C4' energy: -138.591 flat angles C4'-P-C4' energy: -116.177 flat angles P-C4'-P energy: -79.562 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -3079.542763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.542763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.017112 (E_RNA) where: Base-Base interactions energy: -2199.571 where: short stacking energy: -882.159 Base-Backbone interact. energy: -6.596 local terms energy: -873.849884 where: bonds (distance) C4'-P energy: -168.752 bonds (distance) P-C4' energy: -174.479 flat angles C4'-P-C4' energy: -184.529 flat angles P-C4'-P energy: -127.688 tors. eta vs tors. theta energy: -218.402 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2938.834962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.834962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.230078 (E_RNA) where: Base-Base interactions energy: -2062.021 where: short stacking energy: -879.810 Base-Backbone interact. energy: -3.637 local terms energy: -873.572040 where: bonds (distance) C4'-P energy: -164.046 bonds (distance) P-C4' energy: -157.803 flat angles C4'-P-C4' energy: -179.173 flat angles P-C4'-P energy: -131.341 tors. eta vs tors. theta energy: -241.209 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2821.395383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.395383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.857069 (E_RNA) where: Base-Base interactions energy: -1972.599 where: short stacking energy: -842.879 Base-Backbone interact. energy: -5.319 local terms energy: -843.938912 where: bonds (distance) C4'-P energy: -153.203 bonds (distance) P-C4' energy: -157.642 flat angles C4'-P-C4' energy: -174.898 flat angles P-C4'-P energy: -119.985 tors. eta vs tors. theta energy: -238.211 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2646.439890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.439890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.665627 (E_RNA) where: Base-Base interactions energy: -1833.787 where: short stacking energy: -786.009 Base-Backbone interact. energy: -1.969 local terms energy: -810.909613 where: bonds (distance) C4'-P energy: -145.514 bonds (distance) P-C4' energy: -164.298 flat angles C4'-P-C4' energy: -176.476 flat angles P-C4'-P energy: -115.046 tors. eta vs tors. theta energy: -209.576 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2598.800087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.800087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.206927 (E_RNA) where: Base-Base interactions energy: -1809.867 where: short stacking energy: -775.182 Base-Backbone interact. energy: -1.230 local terms energy: -788.109196 where: bonds (distance) C4'-P energy: -140.852 bonds (distance) P-C4' energy: -142.089 flat angles C4'-P-C4' energy: -173.926 flat angles P-C4'-P energy: -103.948 tors. eta vs tors. theta energy: -227.295 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2308.813268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.813268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.406538 (E_RNA) where: Base-Base interactions energy: -1593.199 where: short stacking energy: -704.920 Base-Backbone interact. energy: 0.550 local terms energy: -716.757353 where: bonds (distance) C4'-P energy: -136.525 bonds (distance) P-C4' energy: -133.014 flat angles C4'-P-C4' energy: -154.604 flat angles P-C4'-P energy: -94.703 tors. eta vs tors. theta energy: -197.911 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2207.205185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.205185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.858495 (E_RNA) where: Base-Base interactions energy: -1527.682 where: short stacking energy: -661.432 Base-Backbone interact. energy: 1.785 local terms energy: -682.961227 where: bonds (distance) C4'-P energy: -148.414 bonds (distance) P-C4' energy: -123.780 flat angles C4'-P-C4' energy: -141.633 flat angles P-C4'-P energy: -96.513 tors. eta vs tors. theta energy: -172.620 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1833.156970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.156970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.081105 (E_RNA) where: Base-Base interactions energy: -1213.241 where: short stacking energy: -544.433 Base-Backbone interact. energy: -0.815 local terms energy: -620.024943 where: bonds (distance) C4'-P energy: -120.759 bonds (distance) P-C4' energy: -127.091 flat angles C4'-P-C4' energy: -166.272 flat angles P-C4'-P energy: -96.397 tors. eta vs tors. theta energy: -109.506 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1559.532193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.532193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.170305 (E_RNA) where: Base-Base interactions energy: -1003.126 where: short stacking energy: -462.000 Base-Backbone interact. energy: -1.078 local terms energy: -556.966004 where: bonds (distance) C4'-P energy: -124.343 bonds (distance) P-C4' energy: -138.269 flat angles C4'-P-C4' energy: -137.444 flat angles P-C4'-P energy: -85.166 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1315.963717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.963717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.525428 (E_RNA) where: Base-Base interactions energy: -782.846 where: short stacking energy: -408.480 Base-Backbone interact. energy: -3.000 local terms energy: -531.678989 where: bonds (distance) C4'-P energy: -128.588 bonds (distance) P-C4' energy: -138.472 flat angles C4'-P-C4' energy: -107.162 flat angles P-C4'-P energy: -95.556 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -3059.319610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.319610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.853434 (E_RNA) where: Base-Base interactions energy: -2164.932 where: short stacking energy: -886.344 Base-Backbone interact. energy: -4.830 local terms energy: -890.091643 where: bonds (distance) C4'-P energy: -156.905 bonds (distance) P-C4' energy: -186.683 flat angles C4'-P-C4' energy: -191.479 flat angles P-C4'-P energy: -121.633 tors. eta vs tors. theta energy: -233.392 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -2922.120182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.120182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.901306 (E_RNA) where: Base-Base interactions energy: -2065.551 where: short stacking energy: -863.283 Base-Backbone interact. energy: -2.303 local terms energy: -855.047597 where: bonds (distance) C4'-P energy: -145.497 bonds (distance) P-C4' energy: -151.931 flat angles C4'-P-C4' energy: -187.476 flat angles P-C4'-P energy: -132.779 tors. eta vs tors. theta energy: -237.364 Dist. restrs. and SS energy: 0.781 (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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2837.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.045762 (E_RNA) where: Base-Base interactions energy: -1989.012 where: short stacking energy: -844.013 Base-Backbone interact. energy: -4.655 local terms energy: -844.378428 where: bonds (distance) C4'-P energy: -154.714 bonds (distance) P-C4' energy: -160.924 flat angles C4'-P-C4' energy: -182.560 flat angles P-C4'-P energy: -114.970 tors. eta vs tors. theta energy: -231.210 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2620.662432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.662432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.954577 (E_RNA) where: Base-Base interactions energy: -1804.514 where: short stacking energy: -744.206 Base-Backbone interact. energy: 2.372 local terms energy: -818.813184 where: bonds (distance) C4'-P energy: -158.784 bonds (distance) P-C4' energy: -156.048 flat angles C4'-P-C4' energy: -184.654 flat angles P-C4'-P energy: -119.363 tors. eta vs tors. theta energy: -199.964 Dist. restrs. and SS energy: 0.292 (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: 312 Temperature: 1.100000 Total energy: -2628.080342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.080342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.308503 (E_RNA) where: Base-Base interactions energy: -1837.565 where: short stacking energy: -757.408 Base-Backbone interact. energy: -4.702 local terms energy: -787.042069 where: bonds (distance) C4'-P energy: -139.207 bonds (distance) P-C4' energy: -156.431 flat angles C4'-P-C4' energy: -172.339 flat angles P-C4'-P energy: -97.795 tors. eta vs tors. theta energy: -221.270 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2348.246162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.246162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.250058 (E_RNA) where: Base-Base interactions energy: -1608.277 where: short stacking energy: -727.588 Base-Backbone interact. energy: -1.100 local terms energy: -739.873090 where: bonds (distance) C4'-P energy: -132.233 bonds (distance) P-C4' energy: -155.631 flat angles C4'-P-C4' energy: -171.608 flat angles P-C4'-P energy: -94.658 tors. eta vs tors. theta energy: -185.744 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2194.308674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.308674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.930500 (E_RNA) where: Base-Base interactions energy: -1494.568 where: short stacking energy: -653.856 Base-Backbone interact. energy: -6.080 local terms energy: -694.283098 where: bonds (distance) C4'-P energy: -153.651 bonds (distance) P-C4' energy: -139.026 flat angles C4'-P-C4' energy: -150.337 flat angles P-C4'-P energy: -93.543 tors. eta vs tors. theta energy: -157.726 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1817.400198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.400198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.111365 (E_RNA) where: Base-Base interactions energy: -1215.354 where: short stacking energy: -547.087 Base-Backbone interact. energy: 0.755 local terms energy: -603.512696 where: bonds (distance) C4'-P energy: -137.934 bonds (distance) P-C4' energy: -120.481 flat angles C4'-P-C4' energy: -151.439 flat angles P-C4'-P energy: -81.634 tors. eta vs tors. theta energy: -112.025 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1576.401884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.401884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.160373 (E_RNA) where: Base-Base interactions energy: -982.730 where: short stacking energy: -421.910 Base-Backbone interact. energy: 0.303 local terms energy: -594.733867 where: bonds (distance) C4'-P energy: -133.896 bonds (distance) P-C4' energy: -147.165 flat angles C4'-P-C4' energy: -137.754 flat angles P-C4'-P energy: -84.529 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1264.606377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.606377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.454339 (E_RNA) where: Base-Base interactions energy: -784.776 where: short stacking energy: -412.533 Base-Backbone interact. energy: -0.737 local terms energy: -479.941585 where: bonds (distance) C4'-P energy: -98.395 bonds (distance) P-C4' energy: -132.360 flat angles C4'-P-C4' energy: -129.052 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -65.719 Dist. restrs. and SS energy: 0.848 (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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -3080.308332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.308332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.764451 (E_RNA) where: Base-Base interactions energy: -2180.703 where: short stacking energy: -901.776 Base-Backbone interact. energy: -5.679 local terms energy: -894.382279 where: bonds (distance) C4'-P energy: -178.077 bonds (distance) P-C4' energy: -166.039 flat angles C4'-P-C4' energy: -192.821 flat angles P-C4'-P energy: -119.475 tors. eta vs tors. theta energy: -237.971 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2956.014787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.541886 (E_RNA) where: Base-Base interactions energy: -2075.257 where: short stacking energy: -871.348 Base-Backbone interact. energy: -2.974 local terms energy: -878.311342 where: bonds (distance) C4'-P energy: -146.816 bonds (distance) P-C4' energy: -174.916 flat angles C4'-P-C4' energy: -186.825 flat angles P-C4'-P energy: -126.940 tors. eta vs tors. theta energy: -242.814 Dist. restrs. and SS energy: 0.527 (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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2864.903146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.903146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.623905 (E_RNA) where: Base-Base interactions energy: -2008.195 where: short stacking energy: -876.473 Base-Backbone interact. energy: -0.243 local terms energy: -857.185644 where: bonds (distance) C4'-P energy: -162.753 bonds (distance) P-C4' energy: -152.883 flat angles C4'-P-C4' energy: -168.688 flat angles P-C4'-P energy: -123.841 tors. eta vs tors. theta energy: -249.021 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2670.409072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.409072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.972894 (E_RNA) where: Base-Base interactions energy: -1842.106 where: short stacking energy: -793.498 Base-Backbone interact. energy: -1.747 local terms energy: -827.119406 where: bonds (distance) C4'-P energy: -150.115 bonds (distance) P-C4' energy: -163.557 flat angles C4'-P-C4' energy: -184.805 flat angles P-C4'-P energy: -109.920 tors. eta vs tors. theta energy: -218.723 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2583.528814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.528814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.305756 (E_RNA) where: Base-Base interactions energy: -1755.066 where: short stacking energy: -741.598 Base-Backbone interact. energy: -5.006 local terms energy: -824.233503 where: bonds (distance) C4'-P energy: -125.883 bonds (distance) P-C4' energy: -165.061 flat angles C4'-P-C4' energy: -180.362 flat angles P-C4'-P energy: -123.678 tors. eta vs tors. theta energy: -229.251 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2374.623265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.623265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.239026 (E_RNA) where: Base-Base interactions energy: -1623.305 where: short stacking energy: -720.895 Base-Backbone interact. energy: -2.215 local terms energy: -749.719207 where: bonds (distance) C4'-P energy: -130.728 bonds (distance) P-C4' energy: -140.559 flat angles C4'-P-C4' energy: -174.721 flat angles P-C4'-P energy: -109.414 tors. eta vs tors. theta energy: -194.298 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2124.488437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.488437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.749136 (E_RNA) where: Base-Base interactions energy: -1451.414 where: short stacking energy: -633.707 Base-Backbone interact. energy: -3.835 local terms energy: -669.499826 where: bonds (distance) C4'-P energy: -126.886 bonds (distance) P-C4' energy: -154.934 flat angles C4'-P-C4' energy: -159.624 flat angles P-C4'-P energy: -85.576 tors. eta vs tors. theta energy: -142.479 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1827.474632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.474632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.249478 (E_RNA) where: Base-Base interactions energy: -1200.503 where: short stacking energy: -524.228 Base-Backbone interact. energy: 5.136 local terms energy: -632.881776 where: bonds (distance) C4'-P energy: -145.718 bonds (distance) P-C4' energy: -129.691 flat angles C4'-P-C4' energy: -146.829 flat angles P-C4'-P energy: -106.497 tors. eta vs tors. theta energy: -104.146 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1480.274186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.274186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.282424 (E_RNA) where: Base-Base interactions energy: -921.003 where: short stacking energy: -445.722 Base-Backbone interact. energy: 9.070 local terms energy: -569.349274 where: bonds (distance) C4'-P energy: -145.877 bonds (distance) P-C4' energy: -143.729 flat angles C4'-P-C4' energy: -129.859 flat angles P-C4'-P energy: -66.896 tors. eta vs tors. theta energy: -82.989 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1278.352228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.352228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.783860 (E_RNA) where: Base-Base interactions energy: -772.301 where: short stacking energy: -360.122 Base-Backbone interact. energy: 4.657 local terms energy: -511.139656 where: bonds (distance) C4'-P energy: -135.152 bonds (distance) P-C4' energy: -121.456 flat angles C4'-P-C4' energy: -131.807 flat angles P-C4'-P energy: -90.065 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -3105.231155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.231155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.276016 (E_RNA) where: Base-Base interactions energy: -2207.549 where: short stacking energy: -928.860 Base-Backbone interact. energy: -5.155 local terms energy: -893.572703 where: bonds (distance) C4'-P energy: -161.752 bonds (distance) P-C4' energy: -168.037 flat angles C4'-P-C4' energy: -191.076 flat angles P-C4'-P energy: -123.270 tors. eta vs tors. theta energy: -249.438 Dist. restrs. and SS energy: 1.045 (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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2947.679201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.679201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.888147 (E_RNA) where: Base-Base interactions energy: -2087.764 where: short stacking energy: -870.837 Base-Backbone interact. energy: -1.419 local terms energy: -858.705453 where: bonds (distance) C4'-P energy: -153.013 bonds (distance) P-C4' energy: -157.561 flat angles C4'-P-C4' energy: -186.903 flat angles P-C4'-P energy: -124.061 tors. eta vs tors. theta energy: -237.167 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2872.070226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.070226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.488511 (E_RNA) where: Base-Base interactions energy: -2003.101 where: short stacking energy: -876.442 Base-Backbone interact. energy: -2.051 local terms energy: -868.336407 where: bonds (distance) C4'-P energy: -145.219 bonds (distance) P-C4' energy: -151.536 flat angles C4'-P-C4' energy: -199.598 flat angles P-C4'-P energy: -131.874 tors. eta vs tors. theta energy: -240.109 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2756.551235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.551235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.704600 (E_RNA) where: Base-Base interactions energy: -1900.887 where: short stacking energy: -810.191 Base-Backbone interact. energy: -0.170 local terms energy: -855.647431 where: bonds (distance) C4'-P energy: -155.778 bonds (distance) P-C4' energy: -169.312 flat angles C4'-P-C4' energy: -197.248 flat angles P-C4'-P energy: -105.481 tors. eta vs tors. theta energy: -227.828 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2591.065801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.065801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.569007 (E_RNA) where: Base-Base interactions energy: -1806.982 where: short stacking energy: -779.186 Base-Backbone interact. energy: -2.674 local terms energy: -781.913226 where: bonds (distance) C4'-P energy: -132.854 bonds (distance) P-C4' energy: -147.359 flat angles C4'-P-C4' energy: -173.736 flat angles P-C4'-P energy: -106.627 tors. eta vs tors. theta energy: -221.336 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2312.715975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.715975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.427632 (E_RNA) where: Base-Base interactions energy: -1593.860 where: short stacking energy: -676.821 Base-Backbone interact. energy: -2.033 local terms energy: -717.535531 where: bonds (distance) C4'-P energy: -130.108 bonds (distance) P-C4' energy: -156.519 flat angles C4'-P-C4' energy: -164.217 flat angles P-C4'-P energy: -99.494 tors. eta vs tors. theta energy: -167.198 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2118.870861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.870861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.193240 (E_RNA) where: Base-Base interactions energy: -1443.629 where: short stacking energy: -647.001 Base-Backbone interact. energy: 1.255 local terms energy: -677.819425 where: bonds (distance) C4'-P energy: -133.173 bonds (distance) P-C4' energy: -139.496 flat angles C4'-P-C4' energy: -144.527 flat angles P-C4'-P energy: -101.460 tors. eta vs tors. theta energy: -159.164 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1806.020842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.020842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.699624 (E_RNA) where: Base-Base interactions energy: -1213.575 where: short stacking energy: -538.666 Base-Backbone interact. energy: -1.922 local terms energy: -591.202719 where: bonds (distance) C4'-P energy: -123.318 bonds (distance) P-C4' energy: -142.646 flat angles C4'-P-C4' energy: -142.046 flat angles P-C4'-P energy: -80.622 tors. eta vs tors. theta energy: -102.571 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1516.282881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.282881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.928858 (E_RNA) where: Base-Base interactions energy: -940.693 where: short stacking energy: -449.316 Base-Backbone interact. energy: 2.226 local terms energy: -578.462283 where: bonds (distance) C4'-P energy: -137.473 bonds (distance) P-C4' energy: -140.541 flat angles C4'-P-C4' energy: -130.058 flat angles P-C4'-P energy: -94.391 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1263.710279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.710279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.349566 (E_RNA) where: Base-Base interactions energy: -775.819 where: short stacking energy: -378.238 Base-Backbone interact. energy: 6.008 local terms energy: -494.538956 where: bonds (distance) C4'-P energy: -114.053 bonds (distance) P-C4' energy: -127.673 flat angles C4'-P-C4' energy: -107.816 flat angles P-C4'-P energy: -101.558 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -3103.403974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.927647 (E_RNA) where: Base-Base interactions energy: -2221.950 where: short stacking energy: -887.941 Base-Backbone interact. energy: -3.119 local terms energy: -878.857914 where: bonds (distance) C4'-P energy: -156.727 bonds (distance) P-C4' energy: -166.326 flat angles C4'-P-C4' energy: -203.385 flat angles P-C4'-P energy: -127.865 tors. eta vs tors. theta energy: -224.555 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2972.244812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.244812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.442146 (E_RNA) where: Base-Base interactions energy: -2082.838 where: short stacking energy: -886.908 Base-Backbone interact. energy: 3.331 local terms energy: -892.934838 where: bonds (distance) C4'-P energy: -164.786 bonds (distance) P-C4' energy: -162.210 flat angles C4'-P-C4' energy: -181.399 flat angles P-C4'-P energy: -127.475 tors. eta vs tors. theta energy: -257.065 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2849.807552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.807552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.961760 (E_RNA) where: Base-Base interactions energy: -1988.754 where: short stacking energy: -826.250 Base-Backbone interact. energy: -4.616 local terms energy: -856.591663 where: bonds (distance) C4'-P energy: -159.408 bonds (distance) P-C4' energy: -153.140 flat angles C4'-P-C4' energy: -175.985 flat angles P-C4'-P energy: -125.291 tors. eta vs tors. theta energy: -242.768 Dist. restrs. and SS energy: 0.154 (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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2774.507438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.507438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.091794 (E_RNA) where: Base-Base interactions energy: -1917.158 where: short stacking energy: -846.276 Base-Backbone interact. energy: -3.116 local terms energy: -854.817546 where: bonds (distance) C4'-P energy: -155.138 bonds (distance) P-C4' energy: -162.444 flat angles C4'-P-C4' energy: -183.118 flat angles P-C4'-P energy: -114.617 tors. eta vs tors. theta energy: -239.501 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2567.081129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.081129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.521817 (E_RNA) where: Base-Base interactions energy: -1800.153 where: short stacking energy: -764.855 Base-Backbone interact. energy: 0.825 local terms energy: -768.194313 where: bonds (distance) C4'-P energy: -146.502 bonds (distance) P-C4' energy: -160.303 flat angles C4'-P-C4' energy: -160.382 flat angles P-C4'-P energy: -102.293 tors. eta vs tors. theta energy: -198.715 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2360.021988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.021988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.402376 (E_RNA) where: Base-Base interactions energy: -1614.432 where: short stacking energy: -709.517 Base-Backbone interact. energy: -2.046 local terms energy: -743.924272 where: bonds (distance) C4'-P energy: -127.471 bonds (distance) P-C4' energy: -152.939 flat angles C4'-P-C4' energy: -170.258 flat angles P-C4'-P energy: -105.349 tors. eta vs tors. theta energy: -187.907 Dist. restrs. and SS energy: 0.380 (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: 315 Temperature: 1.200000 Total energy: -2138.884953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.884953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.109749 (E_RNA) where: Base-Base interactions energy: -1463.855 where: short stacking energy: -638.869 Base-Backbone interact. energy: 1.353 local terms energy: -677.607399 where: bonds (distance) C4'-P energy: -120.862 bonds (distance) P-C4' energy: -138.781 flat angles C4'-P-C4' energy: -151.980 flat angles P-C4'-P energy: -103.126 tors. eta vs tors. theta energy: -162.858 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1883.711159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.711159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.479660 (E_RNA) where: Base-Base interactions energy: -1247.600 where: short stacking energy: -540.850 Base-Backbone interact. energy: -2.813 local terms energy: -634.066420 where: bonds (distance) C4'-P energy: -145.853 bonds (distance) P-C4' energy: -126.769 flat angles C4'-P-C4' energy: -150.445 flat angles P-C4'-P energy: -110.024 tors. eta vs tors. theta energy: -100.975 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1437.253882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.253882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.735769 (E_RNA) where: Base-Base interactions energy: -891.395 where: short stacking energy: -395.138 Base-Backbone interact. energy: -0.486 local terms energy: -545.855111 where: bonds (distance) C4'-P energy: -129.484 bonds (distance) P-C4' energy: -161.683 flat angles C4'-P-C4' energy: -133.558 flat angles P-C4'-P energy: -71.403 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1283.245128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.245128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.094682 (E_RNA) where: Base-Base interactions energy: -782.015 where: short stacking energy: -395.290 Base-Backbone interact. energy: 4.874 local terms energy: -507.954057 where: bonds (distance) C4'-P energy: -137.750 bonds (distance) P-C4' energy: -136.990 flat angles C4'-P-C4' energy: -134.532 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 1.850 (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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -3086.315305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.315305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3086.657018 (E_RNA) where: Base-Base interactions energy: -2190.518 where: short stacking energy: -868.160 Base-Backbone interact. energy: -6.360 local terms energy: -889.778441 where: bonds (distance) C4'-P energy: -161.150 bonds (distance) P-C4' energy: -158.044 flat angles C4'-P-C4' energy: -198.762 flat angles P-C4'-P energy: -136.058 tors. eta vs tors. theta energy: -235.764 Dist. restrs. and SS energy: 0.342 (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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2949.900933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.900933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.153041 (E_RNA) where: Base-Base interactions energy: -2080.190 where: short stacking energy: -886.179 Base-Backbone interact. energy: -5.925 local terms energy: -864.038200 where: bonds (distance) C4'-P energy: -143.498 bonds (distance) P-C4' energy: -171.151 flat angles C4'-P-C4' energy: -186.326 flat angles P-C4'-P energy: -123.443 tors. eta vs tors. theta energy: -239.621 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2845.102453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.102453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.627608 (E_RNA) where: Base-Base interactions energy: -1983.033 where: short stacking energy: -848.429 Base-Backbone interact. energy: -3.636 local terms energy: -858.959058 where: bonds (distance) C4'-P energy: -153.507 bonds (distance) P-C4' energy: -145.155 flat angles C4'-P-C4' energy: -196.013 flat angles P-C4'-P energy: -127.799 tors. eta vs tors. theta energy: -236.486 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2717.186081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.186081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.191163 (E_RNA) where: Base-Base interactions energy: -1902.487 where: short stacking energy: -817.925 Base-Backbone interact. energy: -2.716 local terms energy: -812.987716 where: bonds (distance) C4'-P energy: -153.653 bonds (distance) P-C4' energy: -144.498 flat angles C4'-P-C4' energy: -174.443 flat angles P-C4'-P energy: -121.515 tors. eta vs tors. theta energy: -218.879 Dist. restrs. and SS energy: 1.005 (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: 316 Temperature: 1.100000 Total energy: -2540.157171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.157171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.483949 (E_RNA) where: Base-Base interactions energy: -1794.979 where: short stacking energy: -748.619 Base-Backbone interact. energy: -6.103 local terms energy: -739.402399 where: bonds (distance) C4'-P energy: -140.329 bonds (distance) P-C4' energy: -120.998 flat angles C4'-P-C4' energy: -154.906 flat angles P-C4'-P energy: -108.314 tors. eta vs tors. theta energy: -214.856 Dist. restrs. and SS energy: 0.327 (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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2279.103761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.103761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.084437 (E_RNA) where: Base-Base interactions energy: -1555.375 where: short stacking energy: -666.438 Base-Backbone interact. energy: -2.664 local terms energy: -722.045698 where: bonds (distance) C4'-P energy: -146.313 bonds (distance) P-C4' energy: -159.770 flat angles C4'-P-C4' energy: -154.461 flat angles P-C4'-P energy: -98.213 tors. eta vs tors. theta energy: -163.289 Dist. restrs. and SS energy: 0.981 (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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2076.060392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.060392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.930776 (E_RNA) where: Base-Base interactions energy: -1430.154 where: short stacking energy: -625.351 Base-Backbone interact. energy: 3.525 local terms energy: -650.302269 where: bonds (distance) C4'-P energy: -135.277 bonds (distance) P-C4' energy: -142.164 flat angles C4'-P-C4' energy: -145.706 flat angles P-C4'-P energy: -79.479 tors. eta vs tors. theta energy: -147.676 Dist. restrs. and SS energy: 0.870 (S_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: 316 Temperature: 1.250000 Total energy: -1945.001143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.001143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.314291 (E_RNA) where: Base-Base interactions energy: -1338.066 where: short stacking energy: -544.144 Base-Backbone interact. energy: -3.109 local terms energy: -604.139566 where: bonds (distance) C4'-P energy: -129.610 bonds (distance) P-C4' energy: -138.850 flat angles C4'-P-C4' energy: -140.179 flat angles P-C4'-P energy: -89.038 tors. eta vs tors. theta energy: -106.462 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1428.297629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.297629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.790549 (E_RNA) where: Base-Base interactions energy: -896.828 where: short stacking energy: -415.161 Base-Backbone interact. energy: 2.573 local terms energy: -534.535537 where: bonds (distance) C4'-P energy: -128.526 bonds (distance) P-C4' energy: -136.359 flat angles C4'-P-C4' energy: -139.774 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1212.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.218805 (E_RNA) where: Base-Base interactions energy: -734.505 where: short stacking energy: -372.592 Base-Backbone interact. energy: 2.733 local terms energy: -482.447364 where: bonds (distance) C4'-P energy: -113.189 bonds (distance) P-C4' energy: -116.526 flat angles C4'-P-C4' energy: -128.000 flat angles P-C4'-P energy: -79.884 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -3081.515225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.515225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.741825 (E_RNA) where: Base-Base interactions energy: -2195.879 where: short stacking energy: -884.469 Base-Backbone interact. energy: -5.191 local terms energy: -880.672804 where: bonds (distance) C4'-P energy: -155.904 bonds (distance) P-C4' energy: -167.060 flat angles C4'-P-C4' energy: -184.078 flat angles P-C4'-P energy: -136.840 tors. eta vs tors. theta energy: -236.791 Dist. restrs. and SS energy: 0.227 (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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2966.572243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.572243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.752594 (E_RNA) where: Base-Base interactions energy: -2071.083 where: short stacking energy: -868.932 Base-Backbone interact. energy: -2.796 local terms energy: -892.873603 where: bonds (distance) C4'-P energy: -165.822 bonds (distance) P-C4' energy: -174.696 flat angles C4'-P-C4' energy: -197.826 flat angles P-C4'-P energy: -120.066 tors. eta vs tors. theta energy: -234.464 Dist. restrs. and SS energy: 0.180 (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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2871.040401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.040401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.538489 (E_RNA) where: Base-Base interactions energy: -2003.666 where: short stacking energy: -862.647 Base-Backbone interact. energy: -5.360 local terms energy: -862.512431 where: bonds (distance) C4'-P energy: -158.983 bonds (distance) P-C4' energy: -160.680 flat angles C4'-P-C4' energy: -180.361 flat angles P-C4'-P energy: -124.192 tors. eta vs tors. theta energy: -238.297 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2684.821134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.821134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.494380 (E_RNA) where: Base-Base interactions energy: -1830.463 where: short stacking energy: -820.537 Base-Backbone interact. energy: -1.455 local terms energy: -853.576709 where: bonds (distance) C4'-P energy: -148.749 bonds (distance) P-C4' energy: -171.224 flat angles C4'-P-C4' energy: -176.225 flat angles P-C4'-P energy: -127.916 tors. eta vs tors. theta energy: -229.462 Dist. restrs. and SS energy: 0.673 (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: 317 Temperature: 1.100000 Total energy: -2564.950108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.950108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.475281 (E_RNA) where: Base-Base interactions energy: -1781.797 where: short stacking energy: -777.714 Base-Backbone interact. energy: 1.108 local terms energy: -784.785845 where: bonds (distance) C4'-P energy: -158.999 bonds (distance) P-C4' energy: -149.189 flat angles C4'-P-C4' energy: -169.352 flat angles P-C4'-P energy: -94.815 tors. eta vs tors. theta energy: -212.431 Dist. restrs. and SS energy: 0.525 (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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2304.305192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.305192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.572742 (E_RNA) where: Base-Base interactions energy: -1586.877 where: short stacking energy: -719.986 Base-Backbone interact. energy: -2.336 local terms energy: -715.359632 where: bonds (distance) C4'-P energy: -120.474 bonds (distance) P-C4' energy: -142.819 flat angles C4'-P-C4' energy: -160.580 flat angles P-C4'-P energy: -102.607 tors. eta vs tors. theta energy: -188.879 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2103.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.228229 (E_RNA) where: Base-Base interactions energy: -1453.566 where: short stacking energy: -628.275 Base-Backbone interact. energy: 1.201 local terms energy: -651.863633 where: bonds (distance) C4'-P energy: -127.567 bonds (distance) P-C4' energy: -121.397 flat angles C4'-P-C4' energy: -154.312 flat angles P-C4'-P energy: -98.418 tors. eta vs tors. theta energy: -150.169 Dist. restrs. and SS energy: 0.614 (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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1959.171492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.171492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.942644 (E_RNA) where: Base-Base interactions energy: -1319.942 where: short stacking energy: -550.775 Base-Backbone interact. energy: -4.600 local terms energy: -635.400306 where: bonds (distance) C4'-P energy: -139.776 bonds (distance) P-C4' energy: -140.503 flat angles C4'-P-C4' energy: -147.447 flat angles P-C4'-P energy: -94.467 tors. eta vs tors. theta energy: -113.207 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1487.794090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.794090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.293897 (E_RNA) where: Base-Base interactions energy: -920.851 where: short stacking energy: -445.655 Base-Backbone interact. energy: -1.606 local terms energy: -565.836008 where: bonds (distance) C4'-P energy: -119.498 bonds (distance) P-C4' energy: -148.205 flat angles C4'-P-C4' energy: -149.986 flat angles P-C4'-P energy: -81.761 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1241.895071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.895071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.025649 (E_RNA) where: Base-Base interactions energy: -748.392 where: short stacking energy: -367.346 Base-Backbone interact. energy: 0.857 local terms energy: -496.490703 where: bonds (distance) C4'-P energy: -106.668 bonds (distance) P-C4' energy: -137.267 flat angles C4'-P-C4' energy: -129.302 flat angles P-C4'-P energy: -84.964 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -3087.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.074407 (E_RNA) where: Base-Base interactions energy: -2200.340 where: short stacking energy: -887.106 Base-Backbone interact. energy: -4.585 local terms energy: -883.149567 where: bonds (distance) C4'-P energy: -153.731 bonds (distance) P-C4' energy: -172.152 flat angles C4'-P-C4' energy: -183.126 flat angles P-C4'-P energy: -137.586 tors. eta vs tors. theta energy: -236.555 Dist. restrs. and SS energy: 0.322 (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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2914.979541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.979541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.503029 (E_RNA) where: Base-Base interactions energy: -2066.061 where: short stacking energy: -867.773 Base-Backbone interact. energy: -2.292 local terms energy: -847.149197 where: bonds (distance) C4'-P energy: -151.669 bonds (distance) P-C4' energy: -142.030 flat angles C4'-P-C4' energy: -179.192 flat angles P-C4'-P energy: -131.832 tors. eta vs tors. theta energy: -242.427 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2859.393373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.393373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.899014 (E_RNA) where: Base-Base interactions energy: -1981.873 where: short stacking energy: -866.938 Base-Backbone interact. energy: 1.787 local terms energy: -879.813505 where: bonds (distance) C4'-P energy: -158.131 bonds (distance) P-C4' energy: -156.130 flat angles C4'-P-C4' energy: -193.426 flat angles P-C4'-P energy: -127.780 tors. eta vs tors. theta energy: -244.346 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2702.478090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.478090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.167214 (E_RNA) where: Base-Base interactions energy: -1879.668 where: short stacking energy: -799.277 Base-Backbone interact. energy: -4.855 local terms energy: -818.644820 where: bonds (distance) C4'-P energy: -142.455 bonds (distance) P-C4' energy: -158.903 flat angles C4'-P-C4' energy: -177.703 flat angles P-C4'-P energy: -111.880 tors. eta vs tors. theta energy: -227.704 Dist. restrs. and SS energy: 0.689 (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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2518.152897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.152897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.353835 (E_RNA) where: Base-Base interactions energy: -1748.635 where: short stacking energy: -741.316 Base-Backbone interact. energy: -4.037 local terms energy: -765.682391 where: bonds (distance) C4'-P energy: -137.862 bonds (distance) P-C4' energy: -136.318 flat angles C4'-P-C4' energy: -169.514 flat angles P-C4'-P energy: -120.698 tors. eta vs tors. theta energy: -201.290 Dist. restrs. and SS energy: 0.201 (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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2343.306135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.306135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.895879 (E_RNA) where: Base-Base interactions energy: -1590.190 where: short stacking energy: -725.359 Base-Backbone interact. energy: 6.558 local terms energy: -760.263948 where: bonds (distance) C4'-P energy: -153.475 bonds (distance) P-C4' energy: -146.688 flat angles C4'-P-C4' energy: -158.466 flat angles P-C4'-P energy: -113.683 tors. eta vs tors. theta energy: -187.952 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2092.259716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.259716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.714845 (E_RNA) where: Base-Base interactions energy: -1429.317 where: short stacking energy: -621.416 Base-Backbone interact. energy: 2.187 local terms energy: -666.584279 where: bonds (distance) C4'-P energy: -124.188 bonds (distance) P-C4' energy: -140.900 flat angles C4'-P-C4' energy: -149.501 flat angles P-C4'-P energy: -105.880 tors. eta vs tors. theta energy: -146.116 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1938.527914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.527914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.285571 (E_RNA) where: Base-Base interactions energy: -1304.656 where: short stacking energy: -565.925 Base-Backbone interact. energy: -1.894 local terms energy: -632.735729 where: bonds (distance) C4'-P energy: -123.142 bonds (distance) P-C4' energy: -142.029 flat angles C4'-P-C4' energy: -141.199 flat angles P-C4'-P energy: -98.049 tors. eta vs tors. theta energy: -128.317 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1474.431513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.431513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.229068 (E_RNA) where: Base-Base interactions energy: -918.096 where: short stacking energy: -430.974 Base-Backbone interact. energy: 10.806 local terms energy: -567.938613 where: bonds (distance) C4'-P energy: -139.982 bonds (distance) P-C4' energy: -142.347 flat angles C4'-P-C4' energy: -129.892 flat angles P-C4'-P energy: -72.302 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1200.321604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.321604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.465682 (E_RNA) where: Base-Base interactions energy: -735.623 where: short stacking energy: -370.515 Base-Backbone interact. energy: -1.543 local terms energy: -464.299946 where: bonds (distance) C4'-P energy: -108.122 bonds (distance) P-C4' energy: -125.835 flat angles C4'-P-C4' energy: -113.287 flat angles P-C4'-P energy: -70.204 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -3069.657994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.657994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.768847 (E_RNA) where: Base-Base interactions energy: -2198.149 where: short stacking energy: -885.424 Base-Backbone interact. energy: -3.272 local terms energy: -868.347918 where: bonds (distance) C4'-P energy: -157.378 bonds (distance) P-C4' energy: -162.801 flat angles C4'-P-C4' energy: -199.280 flat angles P-C4'-P energy: -112.842 tors. eta vs tors. theta energy: -236.047 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2934.777974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.777974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.150637 (E_RNA) where: Base-Base interactions energy: -2048.010 where: short stacking energy: -856.227 Base-Backbone interact. energy: -3.747 local terms energy: -883.394052 where: bonds (distance) C4'-P energy: -157.342 bonds (distance) P-C4' energy: -168.167 flat angles C4'-P-C4' energy: -192.448 flat angles P-C4'-P energy: -128.353 tors. eta vs tors. theta energy: -237.085 Dist. restrs. and SS energy: 0.373 (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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2861.106315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.106315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.487633 (E_RNA) where: Base-Base interactions energy: -1976.718 where: short stacking energy: -844.183 Base-Backbone interact. energy: 4.237 local terms energy: -889.006445 where: bonds (distance) C4'-P energy: -178.508 bonds (distance) P-C4' energy: -162.209 flat angles C4'-P-C4' energy: -175.539 flat angles P-C4'-P energy: -127.644 tors. eta vs tors. theta energy: -245.106 Dist. restrs. and SS energy: 0.381 (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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2721.214719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.214719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.690843 (E_RNA) where: Base-Base interactions energy: -1881.346 where: short stacking energy: -817.337 Base-Backbone interact. energy: -3.103 local terms energy: -837.241732 where: bonds (distance) C4'-P energy: -152.487 bonds (distance) P-C4' energy: -166.006 flat angles C4'-P-C4' energy: -168.386 flat angles P-C4'-P energy: -118.373 tors. eta vs tors. theta energy: -231.990 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2597.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.833874 (E_RNA) where: Base-Base interactions energy: -1785.469 where: short stacking energy: -798.889 Base-Backbone interact. energy: -2.989 local terms energy: -809.376130 where: bonds (distance) C4'-P energy: -136.279 bonds (distance) P-C4' energy: -154.425 flat angles C4'-P-C4' energy: -181.653 flat angles P-C4'-P energy: -115.942 tors. eta vs tors. theta energy: -221.078 Dist. restrs. and SS energy: 0.220 (S_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: 319 Temperature: 1.150000 Total energy: -2332.849375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.849375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.393084 (E_RNA) where: Base-Base interactions energy: -1587.685 where: short stacking energy: -703.016 Base-Backbone interact. energy: -0.077 local terms energy: -745.631069 where: bonds (distance) C4'-P energy: -151.200 bonds (distance) P-C4' energy: -146.885 flat angles C4'-P-C4' energy: -169.651 flat angles P-C4'-P energy: -98.761 tors. eta vs tors. theta energy: -179.134 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2119.908083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.908083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.468779 (E_RNA) where: Base-Base interactions energy: -1472.382 where: short stacking energy: -641.161 Base-Backbone interact. energy: 1.336 local terms energy: -649.423048 where: bonds (distance) C4'-P energy: -130.253 bonds (distance) P-C4' energy: -130.518 flat angles C4'-P-C4' energy: -132.746 flat angles P-C4'-P energy: -106.565 tors. eta vs tors. theta energy: -149.341 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1928.002910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.002910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.988804 (E_RNA) where: Base-Base interactions energy: -1298.958 where: short stacking energy: -558.738 Base-Backbone interact. energy: -3.342 local terms energy: -626.687909 where: bonds (distance) C4'-P energy: -126.285 bonds (distance) P-C4' energy: -138.799 flat angles C4'-P-C4' energy: -162.153 flat angles P-C4'-P energy: -84.371 tors. eta vs tors. theta energy: -115.080 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1499.277969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.277969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.276879 (E_RNA) where: Base-Base interactions energy: -972.928 where: short stacking energy: -453.926 Base-Backbone interact. energy: 1.607 local terms energy: -528.956684 where: bonds (distance) C4'-P energy: -119.104 bonds (distance) P-C4' energy: -144.196 flat angles C4'-P-C4' energy: -111.198 flat angles P-C4'-P energy: -65.406 tors. eta vs tors. theta energy: -89.053 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1272.336246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.336246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.984255 (E_RNA) where: Base-Base interactions energy: -772.570 where: short stacking energy: -410.976 Base-Backbone interact. energy: -3.174 local terms energy: -497.240348 where: bonds (distance) C4'-P energy: -117.447 bonds (distance) P-C4' energy: -126.910 flat angles C4'-P-C4' energy: -133.640 flat angles P-C4'-P energy: -69.503 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.648 (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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -3088.151803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.151803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.648593 (E_RNA) where: Base-Base interactions energy: -2185.777 where: short stacking energy: -911.225 Base-Backbone interact. energy: -5.375 local terms energy: -897.496009 where: bonds (distance) C4'-P energy: -158.497 bonds (distance) P-C4' energy: -158.703 flat angles C4'-P-C4' energy: -193.569 flat angles P-C4'-P energy: -144.141 tors. eta vs tors. theta energy: -242.586 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2878.400115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.400115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.201825 (E_RNA) where: Base-Base interactions energy: -2020.077 where: short stacking energy: -868.394 Base-Backbone interact. energy: -1.863 local terms energy: -857.261107 where: bonds (distance) C4'-P energy: -161.412 bonds (distance) P-C4' energy: -152.960 flat angles C4'-P-C4' energy: -184.955 flat angles P-C4'-P energy: -130.190 tors. eta vs tors. theta energy: -227.744 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2843.571286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.571286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.908294 (E_RNA) where: Base-Base interactions energy: -1993.188 where: short stacking energy: -864.961 Base-Backbone interact. energy: -5.037 local terms energy: -845.682939 where: bonds (distance) C4'-P energy: -143.786 bonds (distance) P-C4' energy: -144.184 flat angles C4'-P-C4' energy: -193.465 flat angles P-C4'-P energy: -128.035 tors. eta vs tors. theta energy: -236.213 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2700.307945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.307945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.720028 (E_RNA) where: Base-Base interactions energy: -1865.923 where: short stacking energy: -794.254 Base-Backbone interact. energy: -2.742 local terms energy: -832.054516 where: bonds (distance) C4'-P energy: -145.139 bonds (distance) P-C4' energy: -159.462 flat angles C4'-P-C4' energy: -165.040 flat angles P-C4'-P energy: -133.022 tors. eta vs tors. theta energy: -229.391 Dist. restrs. and SS energy: 0.412 (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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2590.760942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.760942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.730468 (E_RNA) where: Base-Base interactions energy: -1794.810 where: short stacking energy: -758.975 Base-Backbone interact. energy: -3.678 local terms energy: -793.242275 where: bonds (distance) C4'-P energy: -148.931 bonds (distance) P-C4' energy: -146.945 flat angles C4'-P-C4' energy: -177.169 flat angles P-C4'-P energy: -106.329 tors. eta vs tors. theta energy: -213.868 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2304.785963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.785963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.393953 (E_RNA) where: Base-Base interactions energy: -1609.565 where: short stacking energy: -720.971 Base-Backbone interact. energy: -2.261 local terms energy: -693.568385 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -158.247 flat angles C4'-P-C4' energy: -150.369 flat angles P-C4'-P energy: -90.362 tors. eta vs tors. theta energy: -173.300 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2160.089359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.089359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.622079 (E_RNA) where: Base-Base interactions energy: -1469.054 where: short stacking energy: -667.230 Base-Backbone interact. energy: -2.348 local terms energy: -689.220190 where: bonds (distance) C4'-P energy: -135.471 bonds (distance) P-C4' energy: -152.305 flat angles C4'-P-C4' energy: -150.105 flat angles P-C4'-P energy: -86.519 tors. eta vs tors. theta energy: -164.820 Dist. restrs. and SS energy: 0.533 (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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1796.088698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.088698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.611763 (E_RNA) where: Base-Base interactions energy: -1225.597 where: short stacking energy: -541.410 Base-Backbone interact. energy: 6.772 local terms energy: -577.786668 where: bonds (distance) C4'-P energy: -127.936 bonds (distance) P-C4' energy: -131.836 flat angles C4'-P-C4' energy: -140.220 flat angles P-C4'-P energy: -76.347 tors. eta vs tors. theta energy: -101.447 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1642.252532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.252532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.159109 (E_RNA) where: Base-Base interactions energy: -1060.841 where: short stacking energy: -498.245 Base-Backbone interact. energy: 0.189 local terms energy: -582.507514 where: bonds (distance) C4'-P energy: -134.401 bonds (distance) P-C4' energy: -142.906 flat angles C4'-P-C4' energy: -133.956 flat angles P-C4'-P energy: -83.606 tors. eta vs tors. theta energy: -87.638 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1256.433960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.433960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.951709 (E_RNA) where: Base-Base interactions energy: -751.023 where: short stacking energy: -359.606 Base-Backbone interact. energy: -2.150 local terms energy: -503.778851 where: bonds (distance) C4'-P energy: -111.439 bonds (distance) P-C4' energy: -146.906 flat angles C4'-P-C4' energy: -134.464 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.518 (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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -3093.065269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.065269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.358870 (E_RNA) where: Base-Base interactions energy: -2202.922 where: short stacking energy: -907.706 Base-Backbone interact. energy: -4.634 local terms energy: -885.802916 where: bonds (distance) C4'-P energy: -167.755 bonds (distance) P-C4' energy: -167.809 flat angles C4'-P-C4' energy: -173.197 flat angles P-C4'-P energy: -135.145 tors. eta vs tors. theta energy: -241.896 Dist. restrs. and SS energy: 0.294 (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: 321 Temperature: 0.950000 Total energy: -2907.711123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.711123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.968411 (E_RNA) where: Base-Base interactions energy: -2051.670 where: short stacking energy: -860.859 Base-Backbone interact. energy: 0.480 local terms energy: -856.778467 where: bonds (distance) C4'-P energy: -158.024 bonds (distance) P-C4' energy: -142.007 flat angles C4'-P-C4' energy: -190.372 flat angles P-C4'-P energy: -125.664 tors. eta vs tors. theta energy: -240.712 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2903.534302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.534302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.050263 (E_RNA) where: Base-Base interactions energy: -2012.021 where: short stacking energy: -877.635 Base-Backbone interact. energy: -4.043 local terms energy: -887.985669 where: bonds (distance) C4'-P energy: -154.115 bonds (distance) P-C4' energy: -160.211 flat angles C4'-P-C4' energy: -189.288 flat angles P-C4'-P energy: -128.233 tors. eta vs tors. theta energy: -256.139 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2710.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.926394 (E_RNA) where: Base-Base interactions energy: -1882.421 where: short stacking energy: -799.074 Base-Backbone interact. energy: -4.711 local terms energy: -823.794815 where: bonds (distance) C4'-P energy: -153.316 bonds (distance) P-C4' energy: -159.811 flat angles C4'-P-C4' energy: -172.084 flat angles P-C4'-P energy: -116.974 tors. eta vs tors. theta energy: -221.610 Dist. restrs. and SS energy: 0.566 (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: 321 Temperature: 1.100000 Total energy: -2560.977817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.576706 (E_RNA) where: Base-Base interactions energy: -1785.573 where: short stacking energy: -751.916 Base-Backbone interact. energy: -3.053 local terms energy: -772.951015 where: bonds (distance) C4'-P energy: -134.875 bonds (distance) P-C4' energy: -148.958 flat angles C4'-P-C4' energy: -166.588 flat angles P-C4'-P energy: -110.786 tors. eta vs tors. theta energy: -211.745 Dist. restrs. and SS energy: 0.599 (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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2338.367137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.367137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.725374 (E_RNA) where: Base-Base interactions energy: -1636.678 where: short stacking energy: -691.217 Base-Backbone interact. energy: -2.718 local terms energy: -700.328652 where: bonds (distance) C4'-P energy: -136.447 bonds (distance) P-C4' energy: -155.901 flat angles C4'-P-C4' energy: -167.869 flat angles P-C4'-P energy: -69.754 tors. eta vs tors. theta energy: -170.358 Dist. restrs. and SS energy: 1.358 (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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2152.340458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.340458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.867629 (E_RNA) where: Base-Base interactions energy: -1510.575 where: short stacking energy: -635.237 Base-Backbone interact. energy: -2.863 local terms energy: -639.430404 where: bonds (distance) C4'-P energy: -129.599 bonds (distance) P-C4' energy: -130.055 flat angles C4'-P-C4' energy: -142.613 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -146.953 Dist. restrs. and SS energy: 0.527 (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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1839.617088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.617088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.493882 (E_RNA) where: Base-Base interactions energy: -1261.624 where: short stacking energy: -551.774 Base-Backbone interact. energy: 0.682 local terms energy: -579.551730 where: bonds (distance) C4'-P energy: -128.835 bonds (distance) P-C4' energy: -135.525 flat angles C4'-P-C4' energy: -119.362 flat angles P-C4'-P energy: -87.180 tors. eta vs tors. theta energy: -108.650 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1622.384162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.384162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.326141 (E_RNA) where: Base-Base interactions energy: -1050.220 where: short stacking energy: -478.256 Base-Backbone interact. energy: -1.598 local terms energy: -572.507427 where: bonds (distance) C4'-P energy: -118.324 bonds (distance) P-C4' energy: -141.985 flat angles C4'-P-C4' energy: -134.324 flat angles P-C4'-P energy: -90.728 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1275.857884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.857884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.698341 (E_RNA) where: Base-Base interactions energy: -754.886 where: short stacking energy: -349.624 Base-Backbone interact. energy: 0.940 local terms energy: -522.752475 where: bonds (distance) C4'-P energy: -131.032 bonds (distance) P-C4' energy: -142.894 flat angles C4'-P-C4' energy: -132.149 flat angles P-C4'-P energy: -83.995 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -3052.502729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.502729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.045669 (E_RNA) where: Base-Base interactions energy: -2151.134 where: short stacking energy: -900.005 Base-Backbone interact. energy: -4.186 local terms energy: -897.725869 where: bonds (distance) C4'-P energy: -166.309 bonds (distance) P-C4' energy: -171.628 flat angles C4'-P-C4' energy: -185.183 flat angles P-C4'-P energy: -128.472 tors. eta vs tors. theta energy: -246.135 Dist. restrs. and SS energy: 0.543 (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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2881.080401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.080401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.657218 (E_RNA) where: Base-Base interactions energy: -2028.245 where: short stacking energy: -855.748 Base-Backbone interact. energy: -2.880 local terms energy: -850.532487 where: bonds (distance) C4'-P energy: -160.806 bonds (distance) P-C4' energy: -163.028 flat angles C4'-P-C4' energy: -168.137 flat angles P-C4'-P energy: -125.646 tors. eta vs tors. theta energy: -232.915 Dist. restrs. and SS energy: 0.577 (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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2883.339908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.339908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.863923 (E_RNA) where: Base-Base interactions energy: -2013.834 where: short stacking energy: -882.441 Base-Backbone interact. energy: -4.293 local terms energy: -865.736368 where: bonds (distance) C4'-P energy: -146.361 bonds (distance) P-C4' energy: -156.992 flat angles C4'-P-C4' energy: -190.339 flat angles P-C4'-P energy: -117.263 tors. eta vs tors. theta energy: -254.781 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2666.299370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.299370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.889363 (E_RNA) where: Base-Base interactions energy: -1818.784 where: short stacking energy: -803.789 Base-Backbone interact. energy: -1.635 local terms energy: -846.470096 where: bonds (distance) C4'-P energy: -155.867 bonds (distance) P-C4' energy: -167.537 flat angles C4'-P-C4' energy: -183.372 flat angles P-C4'-P energy: -115.358 tors. eta vs tors. theta energy: -224.336 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2525.148339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.148339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.535313 (E_RNA) where: Base-Base interactions energy: -1746.478 where: short stacking energy: -768.965 Base-Backbone interact. energy: -3.179 local terms energy: -775.877785 where: bonds (distance) C4'-P energy: -158.997 bonds (distance) P-C4' energy: -136.775 flat angles C4'-P-C4' energy: -177.011 flat angles P-C4'-P energy: -107.799 tors. eta vs tors. theta energy: -195.297 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2443.787429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.787429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.147606 (E_RNA) where: Base-Base interactions energy: -1708.168 where: short stacking energy: -744.153 Base-Backbone interact. energy: -2.663 local terms energy: -733.317441 where: bonds (distance) C4'-P energy: -123.103 bonds (distance) P-C4' energy: -138.217 flat angles C4'-P-C4' energy: -164.863 flat angles P-C4'-P energy: -116.362 tors. eta vs tors. theta energy: -190.772 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2187.752014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.752014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.393704 (E_RNA) where: Base-Base interactions energy: -1496.325 where: short stacking energy: -636.323 Base-Backbone interact. energy: -5.285 local terms energy: -686.783548 where: bonds (distance) C4'-P energy: -142.015 bonds (distance) P-C4' energy: -145.147 flat angles C4'-P-C4' energy: -160.458 flat angles P-C4'-P energy: -84.034 tors. eta vs tors. theta energy: -155.129 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1899.030292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.030292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.995981 (E_RNA) where: Base-Base interactions energy: -1322.200 where: short stacking energy: -558.230 Base-Backbone interact. energy: 1.146 local terms energy: -578.942106 where: bonds (distance) C4'-P energy: -112.162 bonds (distance) P-C4' energy: -137.535 flat angles C4'-P-C4' energy: -147.967 flat angles P-C4'-P energy: -71.548 tors. eta vs tors. theta energy: -109.730 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1601.447377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.447377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.440885 (E_RNA) where: Base-Base interactions energy: -1028.657 where: short stacking energy: -500.293 Base-Backbone interact. energy: -0.946 local terms energy: -572.837309 where: bonds (distance) C4'-P energy: -124.000 bonds (distance) P-C4' energy: -126.092 flat angles C4'-P-C4' energy: -149.830 flat angles P-C4'-P energy: -80.627 tors. eta vs tors. theta energy: -92.289 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1263.787162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.787162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.241795 (E_RNA) where: Base-Base interactions energy: -745.760 where: short stacking energy: -366.941 Base-Backbone interact. energy: -0.595 local terms energy: -518.887051 where: bonds (distance) C4'-P energy: -134.305 bonds (distance) P-C4' energy: -134.594 flat angles C4'-P-C4' energy: -104.464 flat angles P-C4'-P energy: -85.273 tors. eta vs tors. theta energy: -60.251 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -3066.644306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.644306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.387492 (E_RNA) where: Base-Base interactions energy: -2181.362 where: short stacking energy: -927.309 Base-Backbone interact. energy: -6.348 local terms energy: -879.677106 where: bonds (distance) C4'-P energy: -166.677 bonds (distance) P-C4' energy: -166.946 flat angles C4'-P-C4' energy: -186.878 flat angles P-C4'-P energy: -112.282 tors. eta vs tors. theta energy: -246.894 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2937.970327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.970327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.260406 (E_RNA) where: Base-Base interactions energy: -2044.998 where: short stacking energy: -871.183 Base-Backbone interact. energy: -3.504 local terms energy: -889.758076 where: bonds (distance) C4'-P energy: -164.217 bonds (distance) P-C4' energy: -154.201 flat angles C4'-P-C4' energy: -194.079 flat angles P-C4'-P energy: -131.335 tors. eta vs tors. theta energy: -245.925 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2873.446517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.446517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.823037 (E_RNA) where: Base-Base interactions energy: -2020.256 where: short stacking energy: -848.612 Base-Backbone interact. energy: 2.290 local terms energy: -855.856826 where: bonds (distance) C4'-P energy: -153.867 bonds (distance) P-C4' energy: -165.273 flat angles C4'-P-C4' energy: -186.766 flat angles P-C4'-P energy: -117.988 tors. eta vs tors. theta energy: -231.962 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2706.278544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.278544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.525867 (E_RNA) where: Base-Base interactions energy: -1870.491 where: short stacking energy: -820.981 Base-Backbone interact. energy: -5.261 local terms energy: -830.773076 where: bonds (distance) C4'-P energy: -135.872 bonds (distance) P-C4' energy: -162.442 flat angles C4'-P-C4' energy: -186.748 flat angles P-C4'-P energy: -126.229 tors. eta vs tors. theta energy: -219.483 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2493.540776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.540776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.727366 (E_RNA) where: Base-Base interactions energy: -1733.256 where: short stacking energy: -732.505 Base-Backbone interact. energy: -2.263 local terms energy: -759.209094 where: bonds (distance) C4'-P energy: -143.870 bonds (distance) P-C4' energy: -153.013 flat angles C4'-P-C4' energy: -153.230 flat angles P-C4'-P energy: -109.759 tors. eta vs tors. theta energy: -199.336 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2316.976546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.976546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.952422 (E_RNA) where: Base-Base interactions energy: -1590.810 where: short stacking energy: -665.951 Base-Backbone interact. energy: -3.522 local terms energy: -723.620706 where: bonds (distance) C4'-P energy: -140.368 bonds (distance) P-C4' energy: -157.975 flat angles C4'-P-C4' energy: -176.481 flat angles P-C4'-P energy: -86.532 tors. eta vs tors. theta energy: -162.265 Dist. restrs. and SS energy: 0.976 (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: 323 Temperature: 1.200000 Total energy: -2086.857024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.857024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.559448 (E_RNA) where: Base-Base interactions energy: -1423.780 where: short stacking energy: -606.275 Base-Backbone interact. energy: -0.245 local terms energy: -663.534468 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -134.191 flat angles C4'-P-C4' energy: -151.947 flat angles P-C4'-P energy: -103.696 tors. eta vs tors. theta energy: -150.287 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1940.661279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.661279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.220762 (E_RNA) where: Base-Base interactions energy: -1321.329 where: short stacking energy: -572.016 Base-Backbone interact. energy: -3.453 local terms energy: -616.438367 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -129.272 flat angles C4'-P-C4' energy: -150.291 flat angles P-C4'-P energy: -85.613 tors. eta vs tors. theta energy: -127.838 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1608.498509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.498509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.991298 (E_RNA) where: Base-Base interactions energy: -1025.266 where: short stacking energy: -434.420 Base-Backbone interact. energy: 4.709 local terms energy: -588.434579 where: bonds (distance) C4'-P energy: -134.806 bonds (distance) P-C4' energy: -147.454 flat angles C4'-P-C4' energy: -130.426 flat angles P-C4'-P energy: -102.583 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1277.203325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.203325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.234952 (E_RNA) where: Base-Base interactions energy: -758.248 where: short stacking energy: -355.322 Base-Backbone interact. energy: -2.056 local terms energy: -517.930600 where: bonds (distance) C4'-P energy: -123.557 bonds (distance) P-C4' energy: -142.567 flat angles C4'-P-C4' energy: -110.090 flat angles P-C4'-P energy: -92.929 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 1.032 (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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -3060.282844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.282844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.762561 (E_RNA) where: Base-Base interactions energy: -2157.428 where: short stacking energy: -883.351 Base-Backbone interact. energy: -1.283 local terms energy: -902.051839 where: bonds (distance) C4'-P energy: -172.983 bonds (distance) P-C4' energy: -180.026 flat angles C4'-P-C4' energy: -180.916 flat angles P-C4'-P energy: -131.173 tors. eta vs tors. theta energy: -236.954 Dist. restrs. and SS energy: 0.480 (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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2926.998343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.998343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.341455 (E_RNA) where: Base-Base interactions energy: -2060.462 where: short stacking energy: -891.514 Base-Backbone interact. energy: -2.884 local terms energy: -863.995098 where: bonds (distance) C4'-P energy: -149.334 bonds (distance) P-C4' energy: -160.418 flat angles C4'-P-C4' energy: -200.910 flat angles P-C4'-P energy: -103.107 tors. eta vs tors. theta energy: -250.227 Dist. restrs. and SS energy: 0.343 (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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2859.511397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.511397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.655065 (E_RNA) where: Base-Base interactions energy: -2039.819 where: short stacking energy: -858.373 Base-Backbone interact. energy: -1.036 local terms energy: -818.799737 where: bonds (distance) C4'-P energy: -149.261 bonds (distance) P-C4' energy: -142.620 flat angles C4'-P-C4' energy: -176.145 flat angles P-C4'-P energy: -121.127 tors. eta vs tors. theta energy: -229.646 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2711.216195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.216195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.038580 (E_RNA) where: Base-Base interactions energy: -1866.303 where: short stacking energy: -822.987 Base-Backbone interact. energy: -4.124 local terms energy: -842.611404 where: bonds (distance) C4'-P energy: -158.251 bonds (distance) P-C4' energy: -156.701 flat angles C4'-P-C4' energy: -177.919 flat angles P-C4'-P energy: -135.078 tors. eta vs tors. theta energy: -214.662 Dist. restrs. and SS energy: 1.822 (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: 324 Temperature: 1.100000 Total energy: -2556.692196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.692196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.453367 (E_RNA) where: Base-Base interactions energy: -1788.275 where: short stacking energy: -765.672 Base-Backbone interact. energy: 0.911 local terms energy: -770.089384 where: bonds (distance) C4'-P energy: -137.927 bonds (distance) P-C4' energy: -140.906 flat angles C4'-P-C4' energy: -176.885 flat angles P-C4'-P energy: -109.300 tors. eta vs tors. theta energy: -205.071 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2339.863759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.863759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.665010 (E_RNA) where: Base-Base interactions energy: -1611.241 where: short stacking energy: -681.954 Base-Backbone interact. energy: -1.484 local terms energy: -727.939940 where: bonds (distance) C4'-P energy: -134.829 bonds (distance) P-C4' energy: -147.252 flat angles C4'-P-C4' energy: -145.030 flat angles P-C4'-P energy: -114.779 tors. eta vs tors. theta energy: -186.050 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2084.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.398636 (E_RNA) where: Base-Base interactions energy: -1392.543 where: short stacking energy: -588.531 Base-Backbone interact. energy: 1.057 local terms energy: -693.912959 where: bonds (distance) C4'-P energy: -129.580 bonds (distance) P-C4' energy: -143.902 flat angles C4'-P-C4' energy: -153.932 flat angles P-C4'-P energy: -112.243 tors. eta vs tors. theta energy: -154.255 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1970.906869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.906869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.072067 (E_RNA) where: Base-Base interactions energy: -1304.838 where: short stacking energy: -536.336 Base-Backbone interact. energy: 0.378 local terms energy: -667.612367 where: bonds (distance) C4'-P energy: -129.600 bonds (distance) P-C4' energy: -143.619 flat angles C4'-P-C4' energy: -153.385 flat angles P-C4'-P energy: -112.541 tors. eta vs tors. theta energy: -128.467 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1612.138657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.138657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.148681 (E_RNA) where: Base-Base interactions energy: -1052.137 where: short stacking energy: -476.681 Base-Backbone interact. energy: 4.361 local terms energy: -565.371999 where: bonds (distance) C4'-P energy: -140.174 bonds (distance) P-C4' energy: -124.823 flat angles C4'-P-C4' energy: -138.547 flat angles P-C4'-P energy: -71.704 tors. eta vs tors. theta energy: -90.124 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1253.681973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.681973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.689557 (E_RNA) where: Base-Base interactions energy: -749.901 where: short stacking energy: -352.028 Base-Backbone interact. energy: -1.518 local terms energy: -503.270301 where: bonds (distance) C4'-P energy: -119.083 bonds (distance) P-C4' energy: -143.329 flat angles C4'-P-C4' energy: -143.895 flat angles P-C4'-P energy: -69.441 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -3053.843577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.843577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.158347 (E_RNA) where: Base-Base interactions energy: -2140.101 where: short stacking energy: -863.538 Base-Backbone interact. energy: -5.443 local terms energy: -908.614362 where: bonds (distance) C4'-P energy: -161.067 bonds (distance) P-C4' energy: -181.521 flat angles C4'-P-C4' energy: -192.650 flat angles P-C4'-P energy: -129.458 tors. eta vs tors. theta energy: -243.919 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2963.776951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.776951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.037945 (E_RNA) where: Base-Base interactions energy: -2059.435 where: short stacking energy: -881.124 Base-Backbone interact. energy: 0.900 local terms energy: -905.503042 where: bonds (distance) C4'-P energy: -149.697 bonds (distance) P-C4' energy: -176.029 flat angles C4'-P-C4' energy: -187.844 flat angles P-C4'-P energy: -130.923 tors. eta vs tors. theta energy: -261.011 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2841.581089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.581089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.998500 (E_RNA) where: Base-Base interactions energy: -2003.818 where: short stacking energy: -845.562 Base-Backbone interact. energy: -2.401 local terms energy: -835.779010 where: bonds (distance) C4'-P energy: -141.466 bonds (distance) P-C4' energy: -155.069 flat angles C4'-P-C4' energy: -181.331 flat angles P-C4'-P energy: -128.605 tors. eta vs tors. theta energy: -229.307 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2733.302797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.302797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.436102 (E_RNA) where: Base-Base interactions energy: -1911.634 where: short stacking energy: -807.905 Base-Backbone interact. energy: -5.788 local terms energy: -816.014529 where: bonds (distance) C4'-P energy: -126.589 bonds (distance) P-C4' energy: -152.307 flat angles C4'-P-C4' energy: -182.707 flat angles P-C4'-P energy: -129.626 tors. eta vs tors. theta energy: -224.786 Dist. restrs. and SS energy: 0.133 (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: 325 Temperature: 1.100000 Total energy: -2522.278292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.278292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.321591 (E_RNA) where: Base-Base interactions energy: -1764.162 where: short stacking energy: -737.122 Base-Backbone interact. energy: 0.018 local terms energy: -759.177956 where: bonds (distance) C4'-P energy: -123.843 bonds (distance) P-C4' energy: -142.473 flat angles C4'-P-C4' energy: -169.055 flat angles P-C4'-P energy: -119.440 tors. eta vs tors. theta energy: -204.368 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2333.088297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.088297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.566716 (E_RNA) where: Base-Base interactions energy: -1581.603 where: short stacking energy: -664.226 Base-Backbone interact. energy: -2.438 local terms energy: -750.526485 where: bonds (distance) C4'-P energy: -148.627 bonds (distance) P-C4' energy: -153.366 flat angles C4'-P-C4' energy: -174.870 flat angles P-C4'-P energy: -103.725 tors. eta vs tors. theta energy: -169.938 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2046.504339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.504339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.078588 (E_RNA) where: Base-Base interactions energy: -1385.369 where: short stacking energy: -606.670 Base-Backbone interact. energy: -2.867 local terms energy: -658.842294 where: bonds (distance) C4'-P energy: -138.162 bonds (distance) P-C4' energy: -157.369 flat angles C4'-P-C4' energy: -157.096 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -136.669 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1923.927990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.927990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.703818 (E_RNA) where: Base-Base interactions energy: -1313.007 where: short stacking energy: -548.491 Base-Backbone interact. energy: -1.555 local terms energy: -610.141718 where: bonds (distance) C4'-P energy: -128.973 bonds (distance) P-C4' energy: -146.563 flat angles C4'-P-C4' energy: -136.150 flat angles P-C4'-P energy: -96.730 tors. eta vs tors. theta energy: -101.725 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1594.234378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.234378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.691377 (E_RNA) where: Base-Base interactions energy: -1003.537 where: short stacking energy: -483.157 Base-Backbone interact. energy: 7.142 local terms energy: -598.295937 where: bonds (distance) C4'-P energy: -154.883 bonds (distance) P-C4' energy: -140.236 flat angles C4'-P-C4' energy: -134.287 flat angles P-C4'-P energy: -87.490 tors. eta vs tors. theta energy: -81.399 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1228.512991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.512991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.818886 (E_RNA) where: Base-Base interactions energy: -705.019 where: short stacking energy: -372.343 Base-Backbone interact. energy: -1.795 local terms energy: -523.004654 where: bonds (distance) C4'-P energy: -150.976 bonds (distance) P-C4' energy: -138.670 flat angles C4'-P-C4' energy: -112.551 flat angles P-C4'-P energy: -73.009 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -3073.353424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.353424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.629810 (E_RNA) where: Base-Base interactions energy: -2158.780 where: short stacking energy: -898.268 Base-Backbone interact. energy: -2.884 local terms energy: -911.965614 where: bonds (distance) C4'-P energy: -159.283 bonds (distance) P-C4' energy: -166.260 flat angles C4'-P-C4' energy: -195.084 flat angles P-C4'-P energy: -142.811 tors. eta vs tors. theta energy: -248.528 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2948.794688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.794688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.087185 (E_RNA) where: Base-Base interactions energy: -2051.677 where: short stacking energy: -870.567 Base-Backbone interact. energy: -4.011 local terms energy: -893.399942 where: bonds (distance) C4'-P energy: -169.776 bonds (distance) P-C4' energy: -161.495 flat angles C4'-P-C4' energy: -186.908 flat angles P-C4'-P energy: -122.201 tors. eta vs tors. theta energy: -253.021 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2863.080665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.080665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.855606 (E_RNA) where: Base-Base interactions energy: -2006.582 where: short stacking energy: -841.409 Base-Backbone interact. energy: -1.931 local terms energy: -855.343343 where: bonds (distance) C4'-P energy: -149.486 bonds (distance) P-C4' energy: -167.308 flat angles C4'-P-C4' energy: -170.209 flat angles P-C4'-P energy: -127.961 tors. eta vs tors. theta energy: -240.379 Dist. restrs. and SS energy: 0.775 (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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2710.648540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.648540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.190567 (E_RNA) where: Base-Base interactions energy: -1867.266 where: short stacking energy: -799.957 Base-Backbone interact. energy: 3.251 local terms energy: -847.175507 where: bonds (distance) C4'-P energy: -146.588 bonds (distance) P-C4' energy: -167.837 flat angles C4'-P-C4' energy: -170.312 flat angles P-C4'-P energy: -127.150 tors. eta vs tors. theta energy: -235.289 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2552.485624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.485624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.268068 (E_RNA) where: Base-Base interactions energy: -1779.058 where: short stacking energy: -765.936 Base-Backbone interact. energy: 0.642 local terms energy: -774.852409 where: bonds (distance) C4'-P energy: -139.702 bonds (distance) P-C4' energy: -149.963 flat angles C4'-P-C4' energy: -162.374 flat angles P-C4'-P energy: -113.565 tors. eta vs tors. theta energy: -209.248 Dist. restrs. and SS energy: 0.782 (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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2310.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.764290 (E_RNA) where: Base-Base interactions energy: -1578.259 where: short stacking energy: -667.950 Base-Backbone interact. energy: -4.212 local terms energy: -729.293469 where: bonds (distance) C4'-P energy: -156.644 bonds (distance) P-C4' energy: -130.033 flat angles C4'-P-C4' energy: -169.673 flat angles P-C4'-P energy: -95.048 tors. eta vs tors. theta energy: -177.896 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2108.959002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.959002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.725762 (E_RNA) where: Base-Base interactions energy: -1434.194 where: short stacking energy: -629.508 Base-Backbone interact. energy: 3.414 local terms energy: -678.945736 where: bonds (distance) C4'-P energy: -149.504 bonds (distance) P-C4' energy: -122.070 flat angles C4'-P-C4' energy: -160.958 flat angles P-C4'-P energy: -96.904 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1878.712945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.712945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.078744 (E_RNA) where: Base-Base interactions energy: -1260.446 where: short stacking energy: -525.776 Base-Backbone interact. energy: 0.569 local terms energy: -619.202119 where: bonds (distance) C4'-P energy: -124.816 bonds (distance) P-C4' energy: -150.764 flat angles C4'-P-C4' energy: -148.437 flat angles P-C4'-P energy: -89.360 tors. eta vs tors. theta energy: -105.825 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1552.974995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.974995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.868835 (E_RNA) where: Base-Base interactions energy: -1008.614 where: short stacking energy: -485.685 Base-Backbone interact. energy: 1.187 local terms energy: -546.442166 where: bonds (distance) C4'-P energy: -105.229 bonds (distance) P-C4' energy: -123.416 flat angles C4'-P-C4' energy: -164.461 flat angles P-C4'-P energy: -78.625 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1209.815914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.815914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.307315 (E_RNA) where: Base-Base interactions energy: -716.467 where: short stacking energy: -333.829 Base-Backbone interact. energy: 2.664 local terms energy: -496.503911 where: bonds (distance) C4'-P energy: -119.508 bonds (distance) P-C4' energy: -143.987 flat angles C4'-P-C4' energy: -124.732 flat angles P-C4'-P energy: -79.563 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.491 (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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -3063.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.561620 (E_RNA) where: Base-Base interactions energy: -2185.465 where: short stacking energy: -905.949 Base-Backbone interact. energy: -6.439 local terms energy: -871.657850 where: bonds (distance) C4'-P energy: -157.903 bonds (distance) P-C4' energy: -173.641 flat angles C4'-P-C4' energy: -180.880 flat angles P-C4'-P energy: -119.180 tors. eta vs tors. theta energy: -240.055 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2943.645518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.645518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.173395 (E_RNA) where: Base-Base interactions energy: -2012.932 where: short stacking energy: -858.058 Base-Backbone interact. energy: -1.052 local terms energy: -930.188724 where: bonds (distance) C4'-P energy: -171.108 bonds (distance) P-C4' energy: -178.378 flat angles C4'-P-C4' energy: -198.640 flat angles P-C4'-P energy: -132.539 tors. eta vs tors. theta energy: -249.523 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2838.737234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.737234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.611084 (E_RNA) where: Base-Base interactions energy: -1992.221 where: short stacking energy: -872.806 Base-Backbone interact. energy: -3.006 local terms energy: -844.384115 where: bonds (distance) C4'-P energy: -142.441 bonds (distance) P-C4' energy: -153.400 flat angles C4'-P-C4' energy: -196.816 flat angles P-C4'-P energy: -124.539 tors. eta vs tors. theta energy: -227.188 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2683.354807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.354807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.634086 (E_RNA) where: Base-Base interactions energy: -1852.781 where: short stacking energy: -818.895 Base-Backbone interact. energy: -2.368 local terms energy: -828.485074 where: bonds (distance) C4'-P energy: -143.205 bonds (distance) P-C4' energy: -156.551 flat angles C4'-P-C4' energy: -182.822 flat angles P-C4'-P energy: -124.074 tors. eta vs tors. theta energy: -221.833 Dist. restrs. and SS energy: 0.279 (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: 327 Temperature: 1.100000 Total energy: -2584.758261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.758261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.246312 (E_RNA) where: Base-Base interactions energy: -1809.708 where: short stacking energy: -790.704 Base-Backbone interact. energy: -2.720 local terms energy: -774.818113 where: bonds (distance) C4'-P energy: -137.943 bonds (distance) P-C4' energy: -159.821 flat angles C4'-P-C4' energy: -159.095 flat angles P-C4'-P energy: -102.499 tors. eta vs tors. theta energy: -215.461 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2381.000079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.000079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.468428 (E_RNA) where: Base-Base interactions energy: -1624.019 where: short stacking energy: -693.040 Base-Backbone interact. energy: -3.798 local terms energy: -753.651128 where: bonds (distance) C4'-P energy: -138.329 bonds (distance) P-C4' energy: -142.955 flat angles C4'-P-C4' energy: -169.602 flat angles P-C4'-P energy: -109.337 tors. eta vs tors. theta energy: -193.428 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2170.897248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.897248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.904902 (E_RNA) where: Base-Base interactions energy: -1505.992 where: short stacking energy: -641.458 Base-Backbone interact. energy: -4.378 local terms energy: -661.534621 where: bonds (distance) C4'-P energy: -137.073 bonds (distance) P-C4' energy: -122.439 flat angles C4'-P-C4' energy: -160.796 flat angles P-C4'-P energy: -84.315 tors. eta vs tors. theta energy: -156.912 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1897.790715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.790715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.412083 (E_RNA) where: Base-Base interactions energy: -1275.259 where: short stacking energy: -543.526 Base-Backbone interact. energy: -1.384 local terms energy: -621.769045 where: bonds (distance) C4'-P energy: -154.935 bonds (distance) P-C4' energy: -114.871 flat angles C4'-P-C4' energy: -154.008 flat angles P-C4'-P energy: -88.665 tors. eta vs tors. theta energy: -109.290 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1605.671116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.671116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.869547 (E_RNA) where: Base-Base interactions energy: -1033.499 where: short stacking energy: -504.020 Base-Backbone interact. energy: 2.454 local terms energy: -575.824534 where: bonds (distance) C4'-P energy: -148.058 bonds (distance) P-C4' energy: -131.183 flat angles C4'-P-C4' energy: -124.887 flat angles P-C4'-P energy: -87.030 tors. eta vs tors. theta energy: -84.666 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1254.129470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.129470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.985448 (E_RNA) where: Base-Base interactions energy: -754.726 where: short stacking energy: -361.067 Base-Backbone interact. energy: 1.309 local terms energy: -502.567889 where: bonds (distance) C4'-P energy: -135.969 bonds (distance) P-C4' energy: -134.531 flat angles C4'-P-C4' energy: -137.295 flat angles P-C4'-P energy: -57.518 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -3076.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.395882 (E_RNA) where: Base-Base interactions energy: -2172.642 where: short stacking energy: -889.014 Base-Backbone interact. energy: -5.488 local terms energy: -898.265469 where: bonds (distance) C4'-P energy: -170.811 bonds (distance) P-C4' energy: -173.034 flat angles C4'-P-C4' energy: -190.343 flat angles P-C4'-P energy: -125.511 tors. eta vs tors. theta energy: -238.567 Dist. restrs. and SS energy: 0.174 (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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2917.562875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.562875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.830105 (E_RNA) where: Base-Base interactions energy: -2035.639 where: short stacking energy: -877.638 Base-Backbone interact. energy: -0.520 local terms energy: -881.671840 where: bonds (distance) C4'-P energy: -164.378 bonds (distance) P-C4' energy: -151.494 flat angles C4'-P-C4' energy: -189.105 flat angles P-C4'-P energy: -120.990 tors. eta vs tors. theta energy: -255.705 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2868.246613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.246613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.002167 (E_RNA) where: Base-Base interactions energy: -2022.741 where: short stacking energy: -876.254 Base-Backbone interact. energy: -1.322 local terms energy: -844.938637 where: bonds (distance) C4'-P energy: -138.239 bonds (distance) P-C4' energy: -155.531 flat angles C4'-P-C4' energy: -185.324 flat angles P-C4'-P energy: -116.924 tors. eta vs tors. theta energy: -248.920 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2682.972504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.972504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.530092 (E_RNA) where: Base-Base interactions energy: -1854.809 where: short stacking energy: -794.101 Base-Backbone interact. energy: -0.755 local terms energy: -827.965637 where: bonds (distance) C4'-P energy: -144.757 bonds (distance) P-C4' energy: -140.738 flat angles C4'-P-C4' energy: -199.312 flat angles P-C4'-P energy: -127.087 tors. eta vs tors. theta energy: -216.071 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2520.316901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.316901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.195412 (E_RNA) where: Base-Base interactions energy: -1741.685 where: short stacking energy: -744.363 Base-Backbone interact. energy: 2.143 local terms energy: -782.654148 where: bonds (distance) C4'-P energy: -145.726 bonds (distance) P-C4' energy: -164.958 flat angles C4'-P-C4' energy: -168.022 flat angles P-C4'-P energy: -106.502 tors. eta vs tors. theta energy: -197.447 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2393.060782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.060782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.564470 (E_RNA) where: Base-Base interactions energy: -1627.807 where: short stacking energy: -707.926 Base-Backbone interact. energy: -3.730 local terms energy: -762.027970 where: bonds (distance) C4'-P energy: -135.516 bonds (distance) P-C4' energy: -143.060 flat angles C4'-P-C4' energy: -177.338 flat angles P-C4'-P energy: -114.076 tors. eta vs tors. theta energy: -192.037 Dist. restrs. and SS energy: 0.504 (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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2135.564529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.564529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.334747 (E_RNA) where: Base-Base interactions energy: -1433.739 where: short stacking energy: -624.369 Base-Backbone interact. energy: -1.366 local terms energy: -701.229648 where: bonds (distance) C4'-P energy: -161.152 bonds (distance) P-C4' energy: -136.576 flat angles C4'-P-C4' energy: -157.643 flat angles P-C4'-P energy: -89.323 tors. eta vs tors. theta energy: -156.536 Dist. restrs. and SS energy: 0.770 (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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1945.591329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.643208 (E_RNA) where: Base-Base interactions energy: -1334.507 where: short stacking energy: -553.718 Base-Backbone interact. energy: -1.833 local terms energy: -610.303034 where: bonds (distance) C4'-P energy: -133.513 bonds (distance) P-C4' energy: -143.994 flat angles C4'-P-C4' energy: -140.509 flat angles P-C4'-P energy: -79.345 tors. eta vs tors. theta energy: -112.943 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1632.994308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.994308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.723572 (E_RNA) where: Base-Base interactions energy: -1050.107 where: short stacking energy: -494.791 Base-Backbone interact. energy: 3.685 local terms energy: -587.301821 where: bonds (distance) C4'-P energy: -121.009 bonds (distance) P-C4' energy: -134.782 flat angles C4'-P-C4' energy: -139.329 flat angles P-C4'-P energy: -89.789 tors. eta vs tors. theta energy: -102.393 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1254.919053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.919053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.412327 (E_RNA) where: Base-Base interactions energy: -752.000 where: short stacking energy: -370.072 Base-Backbone interact. energy: 6.564 local terms energy: -509.976229 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -160.147 flat angles C4'-P-C4' energy: -106.067 flat angles P-C4'-P energy: -71.306 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -3081.228654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.228654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.630384 (E_RNA) where: Base-Base interactions energy: -2198.072 where: short stacking energy: -906.478 Base-Backbone interact. energy: -3.336 local terms energy: -880.223057 where: bonds (distance) C4'-P energy: -159.300 bonds (distance) P-C4' energy: -174.851 flat angles C4'-P-C4' energy: -186.720 flat angles P-C4'-P energy: -119.953 tors. eta vs tors. theta energy: -239.399 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2926.583989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.583989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.041548 (E_RNA) where: Base-Base interactions energy: -2044.470 where: short stacking energy: -882.959 Base-Backbone interact. energy: -2.948 local terms energy: -879.623429 where: bonds (distance) C4'-P energy: -161.343 bonds (distance) P-C4' energy: -155.332 flat angles C4'-P-C4' energy: -190.028 flat angles P-C4'-P energy: -121.732 tors. eta vs tors. theta energy: -251.188 Dist. restrs. and SS energy: 0.458 (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: 329 Temperature: 1.000000 Total energy: -2905.993976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.993976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.589013 (E_RNA) where: Base-Base interactions energy: -2032.846 where: short stacking energy: -864.733 Base-Backbone interact. energy: -1.457 local terms energy: -872.285805 where: bonds (distance) C4'-P energy: -150.248 bonds (distance) P-C4' energy: -165.555 flat angles C4'-P-C4' energy: -193.538 flat angles P-C4'-P energy: -112.179 tors. eta vs tors. theta energy: -250.767 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2699.826212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.826212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.414527 (E_RNA) where: Base-Base interactions energy: -1871.130 where: short stacking energy: -840.389 Base-Backbone interact. energy: -4.046 local terms energy: -825.238799 where: bonds (distance) C4'-P energy: -119.606 bonds (distance) P-C4' energy: -168.733 flat angles C4'-P-C4' energy: -181.660 flat angles P-C4'-P energy: -121.206 tors. eta vs tors. theta energy: -234.033 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2549.708910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.708910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.215311 (E_RNA) where: Base-Base interactions energy: -1766.295 where: short stacking energy: -751.862 Base-Backbone interact. energy: 4.586 local terms energy: -790.506329 where: bonds (distance) C4'-P energy: -142.407 bonds (distance) P-C4' energy: -163.829 flat angles C4'-P-C4' energy: -162.940 flat angles P-C4'-P energy: -119.205 tors. eta vs tors. theta energy: -202.125 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2392.185596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.185596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.356255 (E_RNA) where: Base-Base interactions energy: -1656.798 where: short stacking energy: -710.996 Base-Backbone interact. energy: -3.399 local terms energy: -732.159482 where: bonds (distance) C4'-P energy: -141.637 bonds (distance) P-C4' energy: -151.103 flat angles C4'-P-C4' energy: -152.164 flat angles P-C4'-P energy: -101.588 tors. eta vs tors. theta energy: -185.668 Dist. restrs. and SS energy: 0.171 (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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2150.350179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.350179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.729951 (E_RNA) where: Base-Base interactions energy: -1475.113 where: short stacking energy: -643.822 Base-Backbone interact. energy: -2.304 local terms energy: -673.312197 where: bonds (distance) C4'-P energy: -122.176 bonds (distance) P-C4' energy: -147.278 flat angles C4'-P-C4' energy: -160.946 flat angles P-C4'-P energy: -93.615 tors. eta vs tors. theta energy: -149.297 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1992.708869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.708869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.150863 (E_RNA) where: Base-Base interactions energy: -1365.800 where: short stacking energy: -559.877 Base-Backbone interact. energy: 3.257 local terms energy: -630.607175 where: bonds (distance) C4'-P energy: -137.194 bonds (distance) P-C4' energy: -150.521 flat angles C4'-P-C4' energy: -130.380 flat angles P-C4'-P energy: -84.973 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1571.155158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.155158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.140056 (E_RNA) where: Base-Base interactions energy: -998.811 where: short stacking energy: -467.601 Base-Backbone interact. energy: -0.277 local terms energy: -573.052260 where: bonds (distance) C4'-P energy: -144.002 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -128.647 flat angles P-C4'-P energy: -87.426 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1201.855429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.855429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.280147 (E_RNA) where: Base-Base interactions energy: -734.324 where: short stacking energy: -360.397 Base-Backbone interact. energy: 3.397 local terms energy: -471.353706 where: bonds (distance) C4'-P energy: -117.352 bonds (distance) P-C4' energy: -133.893 flat angles C4'-P-C4' energy: -133.780 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.425 (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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -3053.446888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.446888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.081300 (E_RNA) where: Base-Base interactions energy: -2190.446 where: short stacking energy: -892.269 Base-Backbone interact. energy: -3.496 local terms energy: -860.138807 where: bonds (distance) C4'-P energy: -132.720 bonds (distance) P-C4' energy: -174.598 flat angles C4'-P-C4' energy: -194.703 flat angles P-C4'-P energy: -117.653 tors. eta vs tors. theta energy: -240.464 Dist. restrs. and SS energy: 0.634 (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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2922.880287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.880287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.263454 (E_RNA) where: Base-Base interactions energy: -2011.574 where: short stacking energy: -886.770 Base-Backbone interact. energy: -2.373 local terms energy: -909.317253 where: bonds (distance) C4'-P energy: -158.473 bonds (distance) P-C4' energy: -169.599 flat angles C4'-P-C4' energy: -194.856 flat angles P-C4'-P energy: -130.280 tors. eta vs tors. theta energy: -256.108 Dist. restrs. and SS energy: 0.383 (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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2839.577010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.577010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.915294 (E_RNA) where: Base-Base interactions energy: -2027.042 where: short stacking energy: -854.058 Base-Backbone interact. energy: -2.063 local terms energy: -810.810589 where: bonds (distance) C4'-P energy: -146.028 bonds (distance) P-C4' energy: -155.559 flat angles C4'-P-C4' energy: -162.644 flat angles P-C4'-P energy: -104.061 tors. eta vs tors. theta energy: -242.519 Dist. restrs. and SS energy: 0.338 (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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2708.939768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.939768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.452582 (E_RNA) where: Base-Base interactions energy: -1885.782 where: short stacking energy: -807.072 Base-Backbone interact. energy: -2.649 local terms energy: -821.021871 where: bonds (distance) C4'-P energy: -157.407 bonds (distance) P-C4' energy: -158.377 flat angles C4'-P-C4' energy: -178.178 flat angles P-C4'-P energy: -107.372 tors. eta vs tors. theta energy: -219.688 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2586.531485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.531485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.541566 (E_RNA) where: Base-Base interactions energy: -1779.919 where: short stacking energy: -753.662 Base-Backbone interact. energy: 2.426 local terms energy: -811.048355 where: bonds (distance) C4'-P energy: -147.397 bonds (distance) P-C4' energy: -167.778 flat angles C4'-P-C4' energy: -157.797 flat angles P-C4'-P energy: -129.462 tors. eta vs tors. theta energy: -208.615 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2290.985281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.985281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.954777 (E_RNA) where: Base-Base interactions energy: -1614.103 where: short stacking energy: -704.101 Base-Backbone interact. energy: 0.481 local terms energy: -678.333270 where: bonds (distance) C4'-P energy: -131.114 bonds (distance) P-C4' energy: -140.046 flat angles C4'-P-C4' energy: -176.838 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -161.196 Dist. restrs. and SS energy: 0.969 (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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2103.345593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.345593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.574659 (E_RNA) where: Base-Base interactions energy: -1448.388 where: short stacking energy: -620.680 Base-Backbone interact. energy: -0.051 local terms energy: -656.135513 where: bonds (distance) C4'-P energy: -117.243 bonds (distance) P-C4' energy: -144.770 flat angles C4'-P-C4' energy: -162.260 flat angles P-C4'-P energy: -75.751 tors. eta vs tors. theta energy: -156.111 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2011.948021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.948021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.343918 (E_RNA) where: Base-Base interactions energy: -1384.095 where: short stacking energy: -596.332 Base-Backbone interact. energy: 2.411 local terms energy: -630.660298 where: bonds (distance) C4'-P energy: -104.942 bonds (distance) P-C4' energy: -147.330 flat angles C4'-P-C4' energy: -153.161 flat angles P-C4'-P energy: -83.467 tors. eta vs tors. theta energy: -141.761 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1641.938820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.938820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.434508 (E_RNA) where: Base-Base interactions energy: -1094.941 where: short stacking energy: -491.727 Base-Backbone interact. energy: -1.390 local terms energy: -546.102943 where: bonds (distance) C4'-P energy: -120.114 bonds (distance) P-C4' energy: -128.449 flat angles C4'-P-C4' energy: -140.767 flat angles P-C4'-P energy: -69.279 tors. eta vs tors. theta energy: -87.493 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1256.436089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.436089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.284942 (E_RNA) where: Base-Base interactions energy: -736.113 where: short stacking energy: -380.408 Base-Backbone interact. energy: -0.651 local terms energy: -520.521140 where: bonds (distance) C4'-P energy: -127.090 bonds (distance) P-C4' energy: -125.517 flat angles C4'-P-C4' energy: -135.350 flat angles P-C4'-P energy: -86.130 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.849 (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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -3065.149045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.149045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.374298 (E_RNA) where: Base-Base interactions energy: -2157.204 where: short stacking energy: -908.714 Base-Backbone interact. energy: -7.383 local terms energy: -900.787978 where: bonds (distance) C4'-P energy: -168.449 bonds (distance) P-C4' energy: -184.187 flat angles C4'-P-C4' energy: -180.619 flat angles P-C4'-P energy: -121.461 tors. eta vs tors. theta energy: -246.071 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2961.874637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.874637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.113528 (E_RNA) where: Base-Base interactions energy: -2052.171 where: short stacking energy: -901.377 Base-Backbone interact. energy: -5.122 local terms energy: -904.820360 where: bonds (distance) C4'-P energy: -171.002 bonds (distance) P-C4' energy: -159.647 flat angles C4'-P-C4' energy: -208.753 flat angles P-C4'-P energy: -115.055 tors. eta vs tors. theta energy: -250.363 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2863.862728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.862728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.145464 (E_RNA) where: Base-Base interactions energy: -2021.077 where: short stacking energy: -833.975 Base-Backbone interact. energy: -0.674 local terms energy: -842.394609 where: bonds (distance) C4'-P energy: -159.611 bonds (distance) P-C4' energy: -161.296 flat angles C4'-P-C4' energy: -175.979 flat angles P-C4'-P energy: -113.167 tors. eta vs tors. theta energy: -232.342 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2729.164570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.164570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.670354 (E_RNA) where: Base-Base interactions energy: -1891.943 where: short stacking energy: -845.837 Base-Backbone interact. energy: -0.990 local terms energy: -836.737472 where: bonds (distance) C4'-P energy: -156.992 bonds (distance) P-C4' energy: -136.771 flat angles C4'-P-C4' energy: -187.660 flat angles P-C4'-P energy: -106.452 tors. eta vs tors. theta energy: -248.863 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2599.500149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.500149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.230681 (E_RNA) where: Base-Base interactions energy: -1806.695 where: short stacking energy: -757.981 Base-Backbone interact. energy: -2.869 local terms energy: -793.666554 where: bonds (distance) C4'-P energy: -139.654 bonds (distance) P-C4' energy: -171.348 flat angles C4'-P-C4' energy: -176.579 flat angles P-C4'-P energy: -95.516 tors. eta vs tors. theta energy: -210.569 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2305.099462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.099462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.971707 (E_RNA) where: Base-Base interactions energy: -1533.269 where: short stacking energy: -710.213 Base-Backbone interact. energy: -1.904 local terms energy: -770.798815 where: bonds (distance) C4'-P energy: -145.304 bonds (distance) P-C4' energy: -141.673 flat angles C4'-P-C4' energy: -175.132 flat angles P-C4'-P energy: -119.857 tors. eta vs tors. theta energy: -188.832 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2069.389379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.389379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.907554 (E_RNA) where: Base-Base interactions energy: -1402.392 where: short stacking energy: -603.286 Base-Backbone interact. energy: -2.147 local terms energy: -665.368761 where: bonds (distance) C4'-P energy: -129.370 bonds (distance) P-C4' energy: -147.913 flat angles C4'-P-C4' energy: -148.098 flat angles P-C4'-P energy: -80.038 tors. eta vs tors. theta energy: -159.949 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1972.887699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.887699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.586138 (E_RNA) where: Base-Base interactions energy: -1350.208 where: short stacking energy: -570.094 Base-Backbone interact. energy: 4.983 local terms energy: -628.361745 where: bonds (distance) C4'-P energy: -152.217 bonds (distance) P-C4' energy: -121.431 flat angles C4'-P-C4' energy: -138.277 flat angles P-C4'-P energy: -86.276 tors. eta vs tors. theta energy: -130.160 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1602.040646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.040646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.699710 (E_RNA) where: Base-Base interactions energy: -1049.976 where: short stacking energy: -451.710 Base-Backbone interact. energy: -1.628 local terms energy: -551.095011 where: bonds (distance) C4'-P energy: -139.741 bonds (distance) P-C4' energy: -139.916 flat angles C4'-P-C4' energy: -117.614 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -78.097 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1231.768722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.768722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.716641 (E_RNA) where: Base-Base interactions energy: -712.551 where: short stacking energy: -351.082 Base-Backbone interact. energy: 3.056 local terms energy: -523.221339 where: bonds (distance) C4'-P energy: -115.346 bonds (distance) P-C4' energy: -152.962 flat angles C4'-P-C4' energy: -128.151 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.948 (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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -3080.884066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.884066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.297788 (E_RNA) where: Base-Base interactions energy: -2184.663 where: short stacking energy: -900.989 Base-Backbone interact. energy: -5.476 local terms energy: -891.158684 where: bonds (distance) C4'-P energy: -165.383 bonds (distance) P-C4' energy: -167.835 flat angles C4'-P-C4' energy: -190.445 flat angles P-C4'-P energy: -127.769 tors. eta vs tors. theta energy: -239.727 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2951.854105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.854105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.516678 (E_RNA) where: Base-Base interactions energy: -2109.923 where: short stacking energy: -892.591 Base-Backbone interact. energy: -4.088 local terms energy: -838.505548 where: bonds (distance) C4'-P energy: -150.112 bonds (distance) P-C4' energy: -144.586 flat angles C4'-P-C4' energy: -179.856 flat angles P-C4'-P energy: -115.643 tors. eta vs tors. theta energy: -248.309 Dist. restrs. and SS energy: 0.663 (S_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: 332 Temperature: 1.000000 Total energy: -2846.022728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.022728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.281094 (E_RNA) where: Base-Base interactions energy: -1982.155 where: short stacking energy: -831.057 Base-Backbone interact. energy: -0.803 local terms energy: -863.323765 where: bonds (distance) C4'-P energy: -154.946 bonds (distance) P-C4' energy: -162.507 flat angles C4'-P-C4' energy: -176.819 flat angles P-C4'-P energy: -117.917 tors. eta vs tors. theta energy: -251.135 Dist. restrs. and SS energy: 0.258 (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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2664.639972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.639972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.108432 (E_RNA) where: Base-Base interactions energy: -1847.573 where: short stacking energy: -818.719 Base-Backbone interact. energy: -3.388 local terms energy: -814.147249 where: bonds (distance) C4'-P energy: -146.026 bonds (distance) P-C4' energy: -141.855 flat angles C4'-P-C4' energy: -167.576 flat angles P-C4'-P energy: -125.714 tors. eta vs tors. theta energy: -232.976 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2600.837958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.837958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.180052 (E_RNA) where: Base-Base interactions energy: -1787.196 where: short stacking energy: -759.026 Base-Backbone interact. energy: -0.498 local terms energy: -814.485863 where: bonds (distance) C4'-P energy: -160.392 bonds (distance) P-C4' energy: -159.517 flat angles C4'-P-C4' energy: -169.001 flat angles P-C4'-P energy: -110.852 tors. eta vs tors. theta energy: -214.724 Dist. restrs. and SS energy: 1.342 (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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2317.540350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.540350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.997362 (E_RNA) where: Base-Base interactions energy: -1569.545 where: short stacking energy: -708.474 Base-Backbone interact. energy: -4.670 local terms energy: -743.782355 where: bonds (distance) C4'-P energy: -132.699 bonds (distance) P-C4' energy: -157.816 flat angles C4'-P-C4' energy: -160.658 flat angles P-C4'-P energy: -97.693 tors. eta vs tors. theta energy: -194.915 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2094.359553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.359553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.803788 (E_RNA) where: Base-Base interactions energy: -1415.259 where: short stacking energy: -595.332 Base-Backbone interact. energy: -1.810 local terms energy: -678.734620 where: bonds (distance) C4'-P energy: -135.036 bonds (distance) P-C4' energy: -155.971 flat angles C4'-P-C4' energy: -147.361 flat angles P-C4'-P energy: -90.896 tors. eta vs tors. theta energy: -149.471 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1959.868890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.868890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.041856 (E_RNA) where: Base-Base interactions energy: -1306.349 where: short stacking energy: -572.619 Base-Backbone interact. energy: -0.379 local terms energy: -654.313956 where: bonds (distance) C4'-P energy: -128.892 bonds (distance) P-C4' energy: -146.336 flat angles C4'-P-C4' energy: -157.840 flat angles P-C4'-P energy: -100.771 tors. eta vs tors. theta energy: -120.474 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1641.544858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.544858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.292616 (E_RNA) where: Base-Base interactions energy: -1073.069 where: short stacking energy: -445.750 Base-Backbone interact. energy: 1.982 local terms energy: -571.205012 where: bonds (distance) C4'-P energy: -122.587 bonds (distance) P-C4' energy: -146.361 flat angles C4'-P-C4' energy: -124.204 flat angles P-C4'-P energy: -92.549 tors. eta vs tors. theta energy: -85.505 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1212.622994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.926923 (E_RNA) where: Base-Base interactions energy: -732.185 where: short stacking energy: -365.509 Base-Backbone interact. energy: -0.222 local terms energy: -481.519878 where: bonds (distance) C4'-P energy: -133.820 bonds (distance) P-C4' energy: -129.236 flat angles C4'-P-C4' energy: -122.613 flat angles P-C4'-P energy: -60.794 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -3092.245089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.245089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.342527 (E_RNA) where: Base-Base interactions energy: -2191.754 where: short stacking energy: -915.947 Base-Backbone interact. energy: -1.917 local terms energy: -898.671379 where: bonds (distance) C4'-P energy: -157.116 bonds (distance) P-C4' energy: -172.890 flat angles C4'-P-C4' energy: -192.161 flat angles P-C4'-P energy: -124.409 tors. eta vs tors. theta energy: -252.095 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2960.055817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.055817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.608962 (E_RNA) where: Base-Base interactions energy: -2079.346 where: short stacking energy: -898.423 Base-Backbone interact. energy: -4.006 local terms energy: -877.256564 where: bonds (distance) C4'-P energy: -150.091 bonds (distance) P-C4' energy: -160.716 flat angles C4'-P-C4' energy: -198.459 flat angles P-C4'-P energy: -113.533 tors. eta vs tors. theta energy: -254.457 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2796.915619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.915619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.254863 (E_RNA) where: Base-Base interactions energy: -1978.208 where: short stacking energy: -832.219 Base-Backbone interact. energy: -0.200 local terms energy: -818.846463 where: bonds (distance) C4'-P energy: -141.983 bonds (distance) P-C4' energy: -152.537 flat angles C4'-P-C4' energy: -181.140 flat angles P-C4'-P energy: -118.763 tors. eta vs tors. theta energy: -224.423 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2718.356759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.356759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.756204 (E_RNA) where: Base-Base interactions energy: -1863.523 where: short stacking energy: -810.982 Base-Backbone interact. energy: -5.929 local terms energy: -849.303976 where: bonds (distance) C4'-P energy: -149.188 bonds (distance) P-C4' energy: -160.222 flat angles C4'-P-C4' energy: -183.697 flat angles P-C4'-P energy: -122.799 tors. eta vs tors. theta energy: -233.398 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2580.074417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.074417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.528712 (E_RNA) where: Base-Base interactions energy: -1791.592 where: short stacking energy: -749.096 Base-Backbone interact. energy: -3.696 local terms energy: -786.241373 where: bonds (distance) C4'-P energy: -145.596 bonds (distance) P-C4' energy: -148.575 flat angles C4'-P-C4' energy: -161.962 flat angles P-C4'-P energy: -127.402 tors. eta vs tors. theta energy: -202.706 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2389.392334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.392334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.063342 (E_RNA) where: Base-Base interactions energy: -1661.420 where: short stacking energy: -720.650 Base-Backbone interact. energy: -0.813 local terms energy: -727.830841 where: bonds (distance) C4'-P energy: -131.155 bonds (distance) P-C4' energy: -148.849 flat angles C4'-P-C4' energy: -158.326 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -204.163 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2064.954295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.954295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.524191 (E_RNA) where: Base-Base interactions energy: -1374.300 where: short stacking energy: -601.511 Base-Backbone interact. energy: -3.396 local terms energy: -687.828166 where: bonds (distance) C4'-P energy: -130.635 bonds (distance) P-C4' energy: -161.206 flat angles C4'-P-C4' energy: -159.243 flat angles P-C4'-P energy: -95.603 tors. eta vs tors. theta energy: -141.142 Dist. restrs. and SS energy: 0.570 (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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1996.566839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.566839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.944145 (E_RNA) where: Base-Base interactions energy: -1364.780 where: short stacking energy: -620.088 Base-Backbone interact. energy: -4.035 local terms energy: -629.129280 where: bonds (distance) C4'-P energy: -137.760 bonds (distance) P-C4' energy: -122.895 flat angles C4'-P-C4' energy: -138.785 flat angles P-C4'-P energy: -93.059 tors. eta vs tors. theta energy: -136.631 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1549.053556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.598865 (E_RNA) where: Base-Base interactions energy: -1011.184 where: short stacking energy: -469.532 Base-Backbone interact. energy: -1.769 local terms energy: -536.645242 where: bonds (distance) C4'-P energy: -128.524 bonds (distance) P-C4' energy: -127.845 flat angles C4'-P-C4' energy: -138.640 flat angles P-C4'-P energy: -80.632 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1234.063634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.063634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.728690 (E_RNA) where: Base-Base interactions energy: -722.586 where: short stacking energy: -380.008 Base-Backbone interact. energy: 0.590 local terms energy: -512.732797 where: bonds (distance) C4'-P energy: -122.250 bonds (distance) P-C4' energy: -132.313 flat angles C4'-P-C4' energy: -119.308 flat angles P-C4'-P energy: -86.451 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -3098.321396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.321396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.627483 (E_RNA) where: Base-Base interactions energy: -2182.058 where: short stacking energy: -903.697 Base-Backbone interact. energy: 2.943 local terms energy: -919.512815 where: bonds (distance) C4'-P energy: -168.167 bonds (distance) P-C4' energy: -169.231 flat angles C4'-P-C4' energy: -196.705 flat angles P-C4'-P energy: -134.448 tors. eta vs tors. theta energy: -250.961 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2943.977986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.977986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.180931 (E_RNA) where: Base-Base interactions energy: -2066.659 where: short stacking energy: -893.324 Base-Backbone interact. energy: -3.805 local terms energy: -874.717049 where: bonds (distance) C4'-P energy: -163.423 bonds (distance) P-C4' energy: -150.970 flat angles C4'-P-C4' energy: -184.279 flat angles P-C4'-P energy: -129.180 tors. eta vs tors. theta energy: -246.865 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2860.042128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.042128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.512524 (E_RNA) where: Base-Base interactions energy: -2022.438 where: short stacking energy: -861.826 Base-Backbone interact. energy: 0.239 local terms energy: -838.313429 where: bonds (distance) C4'-P energy: -153.639 bonds (distance) P-C4' energy: -148.781 flat angles C4'-P-C4' energy: -183.784 flat angles P-C4'-P energy: -112.308 tors. eta vs tors. theta energy: -239.801 Dist. restrs. and SS energy: 0.470 (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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2687.110730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.110730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.373297 (E_RNA) where: Base-Base interactions energy: -1873.702 where: short stacking energy: -816.416 Base-Backbone interact. energy: -1.570 local terms energy: -812.101681 where: bonds (distance) C4'-P energy: -153.132 bonds (distance) P-C4' energy: -140.777 flat angles C4'-P-C4' energy: -177.423 flat angles P-C4'-P energy: -121.174 tors. eta vs tors. theta energy: -219.595 Dist. restrs. and SS energy: 0.263 (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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2485.335415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.335415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.454324 (E_RNA) where: Base-Base interactions energy: -1707.002 where: short stacking energy: -768.783 Base-Backbone interact. energy: -1.057 local terms energy: -777.395974 where: bonds (distance) C4'-P energy: -137.761 bonds (distance) P-C4' energy: -160.643 flat angles C4'-P-C4' energy: -157.555 flat angles P-C4'-P energy: -115.207 tors. eta vs tors. theta energy: -206.229 Dist. restrs. and SS energy: 0.119 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2532.876823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.876823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.512476 (E_RNA) where: Base-Base interactions energy: -1762.545 where: short stacking energy: -736.216 Base-Backbone interact. energy: -1.889 local terms energy: -770.079114 where: bonds (distance) C4'-P energy: -152.992 bonds (distance) P-C4' energy: -148.653 flat angles C4'-P-C4' energy: -158.727 flat angles P-C4'-P energy: -103.267 tors. eta vs tors. theta energy: -206.439 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2077.725789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.725789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.537427 (E_RNA) where: Base-Base interactions energy: -1393.109 where: short stacking energy: -638.883 Base-Backbone interact. energy: -4.858 local terms energy: -680.570128 where: bonds (distance) C4'-P energy: -115.349 bonds (distance) P-C4' energy: -152.024 flat angles C4'-P-C4' energy: -151.677 flat angles P-C4'-P energy: -109.285 tors. eta vs tors. theta energy: -152.235 Dist. restrs. and SS energy: 0.812 (S_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: 334 Temperature: 1.250000 Total energy: -1968.233452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.233452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.542910 (E_RNA) where: Base-Base interactions energy: -1319.512 where: short stacking energy: -549.817 Base-Backbone interact. energy: -0.868 local terms energy: -649.163091 where: bonds (distance) C4'-P energy: -129.456 bonds (distance) P-C4' energy: -141.742 flat angles C4'-P-C4' energy: -167.946 flat angles P-C4'-P energy: -90.768 tors. eta vs tors. theta energy: -119.252 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1566.667694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.667694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.277597 (E_RNA) where: Base-Base interactions energy: -1014.586 where: short stacking energy: -457.508 Base-Backbone interact. energy: 2.552 local terms energy: -555.243765 where: bonds (distance) C4'-P energy: -140.485 bonds (distance) P-C4' energy: -125.685 flat angles C4'-P-C4' energy: -125.482 flat angles P-C4'-P energy: -96.113 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1262.898231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.898231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.541653 (E_RNA) where: Base-Base interactions energy: -727.419 where: short stacking energy: -381.738 Base-Backbone interact. energy: -2.472 local terms energy: -533.650853 where: bonds (distance) C4'-P energy: -131.266 bonds (distance) P-C4' energy: -141.465 flat angles C4'-P-C4' energy: -123.789 flat angles P-C4'-P energy: -88.426 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -3060.138992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.138992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.504340 (E_RNA) where: Base-Base interactions energy: -2160.994 where: short stacking energy: -910.543 Base-Backbone interact. energy: -5.309 local terms energy: -894.200977 where: bonds (distance) C4'-P energy: -162.716 bonds (distance) P-C4' energy: -151.996 flat angles C4'-P-C4' energy: -194.820 flat angles P-C4'-P energy: -137.221 tors. eta vs tors. theta energy: -247.447 Dist. restrs. and SS energy: 0.365 (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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2916.809865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.809865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.651310 (E_RNA) where: Base-Base interactions energy: -2054.457 where: short stacking energy: -856.722 Base-Backbone interact. energy: -2.453 local terms energy: -860.741567 where: bonds (distance) C4'-P energy: -140.218 bonds (distance) P-C4' energy: -173.537 flat angles C4'-P-C4' energy: -191.449 flat angles P-C4'-P energy: -115.673 tors. eta vs tors. theta energy: -239.863 Dist. restrs. and SS energy: 0.841 (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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2823.346201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.346201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.077913 (E_RNA) where: Base-Base interactions energy: -2009.104 where: short stacking energy: -833.495 Base-Backbone interact. energy: -4.241 local terms energy: -810.732661 where: bonds (distance) C4'-P energy: -149.463 bonds (distance) P-C4' energy: -149.536 flat angles C4'-P-C4' energy: -167.509 flat angles P-C4'-P energy: -113.509 tors. eta vs tors. theta energy: -230.716 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2654.695528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.695528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.474722 (E_RNA) where: Base-Base interactions energy: -1814.882 where: short stacking energy: -798.382 Base-Backbone interact. energy: -3.087 local terms energy: -837.505023 where: bonds (distance) C4'-P energy: -153.367 bonds (distance) P-C4' energy: -161.938 flat angles C4'-P-C4' energy: -188.796 flat angles P-C4'-P energy: -117.711 tors. eta vs tors. theta energy: -215.693 Dist. restrs. and SS energy: 0.779 (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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2511.881306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.881306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.812142 (E_RNA) where: Base-Base interactions energy: -1737.661 where: short stacking energy: -750.117 Base-Backbone interact. energy: -4.730 local terms energy: -770.421170 where: bonds (distance) C4'-P energy: -138.327 bonds (distance) P-C4' energy: -158.589 flat angles C4'-P-C4' energy: -161.567 flat angles P-C4'-P energy: -110.074 tors. eta vs tors. theta energy: -201.865 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2436.558170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.558170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.996735 (E_RNA) where: Base-Base interactions energy: -1703.396 where: short stacking energy: -747.652 Base-Backbone interact. energy: 4.046 local terms energy: -738.646206 where: bonds (distance) C4'-P energy: -126.795 bonds (distance) P-C4' energy: -126.691 flat angles C4'-P-C4' energy: -158.003 flat angles P-C4'-P energy: -107.428 tors. eta vs tors. theta energy: -219.730 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2161.086158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.086158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.818206 (E_RNA) where: Base-Base interactions energy: -1470.897 where: short stacking energy: -626.204 Base-Backbone interact. energy: -3.779 local terms energy: -687.142002 where: bonds (distance) C4'-P energy: -145.580 bonds (distance) P-C4' energy: -114.287 flat angles C4'-P-C4' energy: -147.895 flat angles P-C4'-P energy: -105.957 tors. eta vs tors. theta energy: -173.424 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2031.550151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.550151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.847557 (E_RNA) where: Base-Base interactions energy: -1416.500 where: short stacking energy: -582.389 Base-Backbone interact. energy: -1.699 local terms energy: -613.648755 where: bonds (distance) C4'-P energy: -122.744 bonds (distance) P-C4' energy: -137.263 flat angles C4'-P-C4' energy: -134.091 flat angles P-C4'-P energy: -83.367 tors. eta vs tors. theta energy: -136.183 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1577.435068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.435068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.732859 (E_RNA) where: Base-Base interactions energy: -994.299 where: short stacking energy: -461.714 Base-Backbone interact. energy: 1.875 local terms energy: -586.309082 where: bonds (distance) C4'-P energy: -127.579 bonds (distance) P-C4' energy: -141.923 flat angles C4'-P-C4' energy: -140.467 flat angles P-C4'-P energy: -74.722 tors. eta vs tors. theta energy: -101.618 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1274.351383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.351383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.122891 (E_RNA) where: Base-Base interactions energy: -748.106 where: short stacking energy: -353.045 Base-Backbone interact. energy: 0.591 local terms energy: -527.608350 where: bonds (distance) C4'-P energy: -139.484 bonds (distance) P-C4' energy: -128.538 flat angles C4'-P-C4' energy: -141.879 flat angles P-C4'-P energy: -73.510 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.772 (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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -3092.020490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.020490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.457521 (E_RNA) where: Base-Base interactions energy: -2188.569 where: short stacking energy: -898.221 Base-Backbone interact. energy: -4.743 local terms energy: -899.145251 where: bonds (distance) C4'-P energy: -166.668 bonds (distance) P-C4' energy: -171.182 flat angles C4'-P-C4' energy: -189.137 flat angles P-C4'-P energy: -122.981 tors. eta vs tors. theta energy: -249.177 Dist. restrs. and SS energy: 0.437 (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: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2946.305087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.305087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.978842 (E_RNA) where: Base-Base interactions energy: -2056.623 where: short stacking energy: -917.444 Base-Backbone interact. energy: 0.009 local terms energy: -890.364582 where: bonds (distance) C4'-P energy: -152.770 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -199.872 flat angles P-C4'-P energy: -132.762 tors. eta vs tors. theta energy: -253.080 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2849.950355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.950355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.240499 (E_RNA) where: Base-Base interactions energy: -2018.367 where: short stacking energy: -831.740 Base-Backbone interact. energy: -3.061 local terms energy: -828.812747 where: bonds (distance) C4'-P energy: -150.479 bonds (distance) P-C4' energy: -155.027 flat angles C4'-P-C4' energy: -174.805 flat angles P-C4'-P energy: -118.558 tors. eta vs tors. theta energy: -229.945 Dist. restrs. and SS energy: 0.290 (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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2647.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.083797 (E_RNA) where: Base-Base interactions energy: -1811.380 where: short stacking energy: -786.919 Base-Backbone interact. energy: -1.130 local terms energy: -835.574347 where: bonds (distance) C4'-P energy: -158.545 bonds (distance) P-C4' energy: -156.897 flat angles C4'-P-C4' energy: -183.710 flat angles P-C4'-P energy: -125.687 tors. eta vs tors. theta energy: -210.734 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2460.691842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.691842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.889125 (E_RNA) where: Base-Base interactions energy: -1707.424 where: short stacking energy: -760.022 Base-Backbone interact. energy: -0.982 local terms energy: -752.483449 where: bonds (distance) C4'-P energy: -148.984 bonds (distance) P-C4' energy: -143.401 flat angles C4'-P-C4' energy: -161.425 flat angles P-C4'-P energy: -106.154 tors. eta vs tors. theta energy: -192.520 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2427.538255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.538255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.263947 (E_RNA) where: Base-Base interactions energy: -1661.207 where: short stacking energy: -691.840 Base-Backbone interact. energy: -5.326 local terms energy: -761.731793 where: bonds (distance) C4'-P energy: -141.150 bonds (distance) P-C4' energy: -172.200 flat angles C4'-P-C4' energy: -158.641 flat angles P-C4'-P energy: -100.770 tors. eta vs tors. theta energy: -188.970 Dist. restrs. and SS energy: 0.726 (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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2033.872736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.872736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.785066 (E_RNA) where: Base-Base interactions energy: -1389.208 where: short stacking energy: -581.402 Base-Backbone interact. energy: -3.067 local terms energy: -642.509785 where: bonds (distance) C4'-P energy: -113.199 bonds (distance) P-C4' energy: -147.850 flat angles C4'-P-C4' energy: -157.213 flat angles P-C4'-P energy: -83.786 tors. eta vs tors. theta energy: -140.463 Dist. restrs. and SS energy: 0.912 (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: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2013.698009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.698009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.169224 (E_RNA) where: Base-Base interactions energy: -1364.328 where: short stacking energy: -578.725 Base-Backbone interact. energy: 3.425 local terms energy: -654.266670 where: bonds (distance) C4'-P energy: -119.055 bonds (distance) P-C4' energy: -151.046 flat angles C4'-P-C4' energy: -135.798 flat angles P-C4'-P energy: -104.356 tors. eta vs tors. theta energy: -144.011 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1560.578396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.578396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.724511 (E_RNA) where: Base-Base interactions energy: -995.863 where: short stacking energy: -439.024 Base-Backbone interact. energy: 0.587 local terms energy: -567.447763 where: bonds (distance) C4'-P energy: -129.562 bonds (distance) P-C4' energy: -138.944 flat angles C4'-P-C4' energy: -140.460 flat angles P-C4'-P energy: -86.466 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1220.162182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.162182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.767379 (E_RNA) where: Base-Base interactions energy: -734.238 where: short stacking energy: -361.136 Base-Backbone interact. energy: -1.015 local terms energy: -485.514732 where: bonds (distance) C4'-P energy: -133.065 bonds (distance) P-C4' energy: -140.975 flat angles C4'-P-C4' energy: -118.515 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -3098.630128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.630128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.298814 (E_RNA) where: Base-Base interactions energy: -2187.936 where: short stacking energy: -909.916 Base-Backbone interact. energy: -4.169 local terms energy: -907.193103 where: bonds (distance) C4'-P energy: -164.813 bonds (distance) P-C4' energy: -178.752 flat angles C4'-P-C4' energy: -184.534 flat angles P-C4'-P energy: -128.199 tors. eta vs tors. theta energy: -250.895 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2957.136193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.136193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.431680 (E_RNA) where: Base-Base interactions energy: -2096.490 where: short stacking energy: -911.271 Base-Backbone interact. energy: 1.604 local terms energy: -862.545515 where: bonds (distance) C4'-P energy: -140.247 bonds (distance) P-C4' energy: -158.412 flat angles C4'-P-C4' energy: -190.418 flat angles P-C4'-P energy: -120.174 tors. eta vs tors. theta energy: -253.294 Dist. restrs. and SS energy: 0.295 (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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2858.860777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.860777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.292558 (E_RNA) where: Base-Base interactions energy: -2045.452 where: short stacking energy: -848.948 Base-Backbone interact. energy: -2.174 local terms energy: -811.666566 where: bonds (distance) C4'-P energy: -138.341 bonds (distance) P-C4' energy: -164.724 flat angles C4'-P-C4' energy: -185.304 flat angles P-C4'-P energy: -102.750 tors. eta vs tors. theta energy: -220.548 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2695.226556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.226556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.685662 (E_RNA) where: Base-Base interactions energy: -1861.900 where: short stacking energy: -792.083 Base-Backbone interact. energy: -3.664 local terms energy: -830.121793 where: bonds (distance) C4'-P energy: -167.668 bonds (distance) P-C4' energy: -141.566 flat angles C4'-P-C4' energy: -190.821 flat angles P-C4'-P energy: -112.232 tors. eta vs tors. theta energy: -217.835 Dist. restrs. and SS energy: 0.459 (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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2478.008279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.008279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.638459 (E_RNA) where: Base-Base interactions energy: -1715.330 where: short stacking energy: -748.952 Base-Backbone interact. energy: -2.599 local terms energy: -760.709501 where: bonds (distance) C4'-P energy: -151.136 bonds (distance) P-C4' energy: -142.065 flat angles C4'-P-C4' energy: -161.436 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -205.122 Dist. restrs. and SS energy: 0.630 (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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2427.687418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.687418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.254387 (E_RNA) where: Base-Base interactions energy: -1679.122 where: short stacking energy: -732.634 Base-Backbone interact. energy: -2.880 local terms energy: -746.252300 where: bonds (distance) C4'-P energy: -129.480 bonds (distance) P-C4' energy: -145.797 flat angles C4'-P-C4' energy: -151.090 flat angles P-C4'-P energy: -116.498 tors. eta vs tors. theta energy: -203.388 Dist. restrs. and SS energy: 0.567 (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: 337 Temperature: 1.200000 Total energy: -2147.901854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.329285 (E_RNA) where: Base-Base interactions energy: -1438.010 where: short stacking energy: -622.212 Base-Backbone interact. energy: -3.120 local terms energy: -707.199299 where: bonds (distance) C4'-P energy: -146.935 bonds (distance) P-C4' energy: -143.905 flat angles C4'-P-C4' energy: -156.051 flat angles P-C4'-P energy: -95.464 tors. eta vs tors. theta energy: -164.845 Dist. restrs. and SS energy: 0.427 (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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2065.239734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.239734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.179843 (E_RNA) where: Base-Base interactions energy: -1393.531 where: short stacking energy: -614.963 Base-Backbone interact. energy: 6.220 local terms energy: -678.868473 where: bonds (distance) C4'-P energy: -154.333 bonds (distance) P-C4' energy: -134.608 flat angles C4'-P-C4' energy: -152.242 flat angles P-C4'-P energy: -95.259 tors. eta vs tors. theta energy: -142.426 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1612.696486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.696486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.344858 (E_RNA) where: Base-Base interactions energy: -1056.634 where: short stacking energy: -496.946 Base-Backbone interact. energy: -1.648 local terms energy: -555.062209 where: bonds (distance) C4'-P energy: -119.194 bonds (distance) P-C4' energy: -114.866 flat angles C4'-P-C4' energy: -135.659 flat angles P-C4'-P energy: -84.573 tors. eta vs tors. theta energy: -100.771 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1214.481582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.481582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.180881 (E_RNA) where: Base-Base interactions energy: -719.338 where: short stacking energy: -357.106 Base-Backbone interact. energy: 1.777 local terms energy: -497.620271 where: bonds (distance) C4'-P energy: -109.744 bonds (distance) P-C4' energy: -134.050 flat angles C4'-P-C4' energy: -123.200 flat angles P-C4'-P energy: -91.394 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -3084.076377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.076377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.704618 (E_RNA) where: Base-Base interactions energy: -2191.986 where: short stacking energy: -917.448 Base-Backbone interact. energy: -4.394 local terms energy: -888.324525 where: bonds (distance) C4'-P energy: -162.332 bonds (distance) P-C4' energy: -164.791 flat angles C4'-P-C4' energy: -183.493 flat angles P-C4'-P energy: -131.970 tors. eta vs tors. theta energy: -245.739 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2938.626498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.626498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.079711 (E_RNA) where: Base-Base interactions energy: -2027.993 where: short stacking energy: -864.843 Base-Backbone interact. energy: -2.647 local terms energy: -908.440202 where: bonds (distance) C4'-P energy: -169.688 bonds (distance) P-C4' energy: -165.603 flat angles C4'-P-C4' energy: -195.626 flat angles P-C4'-P energy: -128.374 tors. eta vs tors. theta energy: -249.149 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2827.139338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.139338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.848240 (E_RNA) where: Base-Base interactions energy: -2000.099 where: short stacking energy: -836.456 Base-Backbone interact. energy: -1.425 local terms energy: -826.324313 where: bonds (distance) C4'-P energy: -132.222 bonds (distance) P-C4' energy: -178.752 flat angles C4'-P-C4' energy: -169.306 flat angles P-C4'-P energy: -117.924 tors. eta vs tors. theta energy: -228.120 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2671.345682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.345682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.918386 (E_RNA) where: Base-Base interactions energy: -1843.505 where: short stacking energy: -813.078 Base-Backbone interact. energy: -2.801 local terms energy: -825.611687 where: bonds (distance) C4'-P energy: -144.292 bonds (distance) P-C4' energy: -148.718 flat angles C4'-P-C4' energy: -182.070 flat angles P-C4'-P energy: -117.319 tors. eta vs tors. theta energy: -233.214 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2499.563070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.563070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.075116 (E_RNA) where: Base-Base interactions energy: -1696.944 where: short stacking energy: -739.068 Base-Backbone interact. energy: -2.848 local terms energy: -800.283344 where: bonds (distance) C4'-P energy: -158.561 bonds (distance) P-C4' energy: -151.798 flat angles C4'-P-C4' energy: -166.112 flat angles P-C4'-P energy: -120.138 tors. eta vs tors. theta energy: -203.674 Dist. restrs. and SS energy: 0.512 (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: 338 Temperature: 1.150000 Total energy: -2433.264034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.264034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.904024 (E_RNA) where: Base-Base interactions energy: -1660.441 where: short stacking energy: -718.235 Base-Backbone interact. energy: -4.701 local terms energy: -768.762531 where: bonds (distance) C4'-P energy: -143.993 bonds (distance) P-C4' energy: -159.429 flat angles C4'-P-C4' energy: -176.680 flat angles P-C4'-P energy: -103.293 tors. eta vs tors. theta energy: -185.368 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2201.852222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.852222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.949825 (E_RNA) where: Base-Base interactions energy: -1473.031 where: short stacking energy: -677.126 Base-Backbone interact. energy: -0.781 local terms energy: -729.138121 where: bonds (distance) C4'-P energy: -132.021 bonds (distance) P-C4' energy: -146.316 flat angles C4'-P-C4' energy: -167.683 flat angles P-C4'-P energy: -108.014 tors. eta vs tors. theta energy: -175.105 Dist. restrs. and SS energy: 1.098 (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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2046.011595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.011595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.847268 (E_RNA) where: Base-Base interactions energy: -1389.782 where: short stacking energy: -583.821 Base-Backbone interact. energy: 0.167 local terms energy: -657.231412 where: bonds (distance) C4'-P energy: -117.165 bonds (distance) P-C4' energy: -150.089 flat angles C4'-P-C4' energy: -156.881 flat angles P-C4'-P energy: -90.444 tors. eta vs tors. theta energy: -142.652 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1610.231786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.231786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.368870 (E_RNA) where: Base-Base interactions energy: -1054.007 where: short stacking energy: -483.019 Base-Backbone interact. energy: 0.076 local terms energy: -557.438242 where: bonds (distance) C4'-P energy: -123.646 bonds (distance) P-C4' energy: -131.234 flat angles C4'-P-C4' energy: -115.738 flat angles P-C4'-P energy: -94.836 tors. eta vs tors. theta energy: -91.985 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1229.975186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.975186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.673980 (E_RNA) where: Base-Base interactions energy: -744.614 where: short stacking energy: -381.999 Base-Backbone interact. energy: 2.305 local terms energy: -488.364510 where: bonds (distance) C4'-P energy: -120.039 bonds (distance) P-C4' energy: -147.036 flat angles C4'-P-C4' energy: -95.692 flat angles P-C4'-P energy: -61.039 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -3101.742917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.742917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.184697 (E_RNA) where: Base-Base interactions energy: -2196.217 where: short stacking energy: -900.336 Base-Backbone interact. energy: -1.972 local terms energy: -903.996065 where: bonds (distance) C4'-P energy: -153.238 bonds (distance) P-C4' energy: -171.473 flat angles C4'-P-C4' energy: -200.199 flat angles P-C4'-P energy: -132.076 tors. eta vs tors. theta energy: -247.010 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2928.457727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.457727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.751464 (E_RNA) where: Base-Base interactions energy: -2043.187 where: short stacking energy: -872.289 Base-Backbone interact. energy: -2.294 local terms energy: -883.270347 where: bonds (distance) C4'-P energy: -163.501 bonds (distance) P-C4' energy: -166.391 flat angles C4'-P-C4' energy: -184.805 flat angles P-C4'-P energy: -118.695 tors. eta vs tors. theta energy: -249.878 Dist. restrs. and SS energy: 0.294 (S_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: 339 Temperature: 1.000000 Total energy: -2843.513688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.513688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.751696 (E_RNA) where: Base-Base interactions energy: -2004.052 where: short stacking energy: -813.924 Base-Backbone interact. energy: 0.379 local terms energy: -840.078259 where: bonds (distance) C4'-P energy: -153.272 bonds (distance) P-C4' energy: -152.015 flat angles C4'-P-C4' energy: -176.750 flat angles P-C4'-P energy: -120.718 tors. eta vs tors. theta energy: -237.323 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2729.391080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.391080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.238382 (E_RNA) where: Base-Base interactions energy: -1896.147 where: short stacking energy: -829.398 Base-Backbone interact. energy: -2.087 local terms energy: -832.004925 where: bonds (distance) C4'-P energy: -163.403 bonds (distance) P-C4' energy: -151.430 flat angles C4'-P-C4' energy: -164.652 flat angles P-C4'-P energy: -109.586 tors. eta vs tors. theta energy: -242.933 Dist. restrs. and SS energy: 0.847 (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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2500.798853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.798853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.552993 (E_RNA) where: Base-Base interactions energy: -1695.435 where: short stacking energy: -738.828 Base-Backbone interact. energy: -6.388 local terms energy: -799.729648 where: bonds (distance) C4'-P energy: -163.211 bonds (distance) P-C4' energy: -165.137 flat angles C4'-P-C4' energy: -180.542 flat angles P-C4'-P energy: -86.077 tors. eta vs tors. theta energy: -204.762 Dist. restrs. and SS energy: 0.754 (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: 339 Temperature: 1.150000 Total energy: -2383.798612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.798612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.397675 (E_RNA) where: Base-Base interactions energy: -1624.235 where: short stacking energy: -712.114 Base-Backbone interact. energy: -4.426 local terms energy: -755.736804 where: bonds (distance) C4'-P energy: -136.174 bonds (distance) P-C4' energy: -151.877 flat angles C4'-P-C4' energy: -179.708 flat angles P-C4'-P energy: -99.690 tors. eta vs tors. theta energy: -188.288 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2188.344070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.344070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.977245 (E_RNA) where: Base-Base interactions energy: -1492.100 where: short stacking energy: -644.631 Base-Backbone interact. energy: 0.651 local terms energy: -697.528406 where: bonds (distance) C4'-P energy: -127.474 bonds (distance) P-C4' energy: -143.468 flat angles C4'-P-C4' energy: -154.547 flat angles P-C4'-P energy: -100.399 tors. eta vs tors. theta energy: -171.641 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2066.447110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.447110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.309606 (E_RNA) where: Base-Base interactions energy: -1396.034 where: short stacking energy: -615.718 Base-Backbone interact. energy: -3.683 local terms energy: -667.592888 where: bonds (distance) C4'-P energy: -139.882 bonds (distance) P-C4' energy: -134.881 flat angles C4'-P-C4' energy: -157.545 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -144.191 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1649.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.580650 (E_RNA) where: Base-Base interactions energy: -1059.685 where: short stacking energy: -481.163 Base-Backbone interact. energy: 3.212 local terms energy: -594.108125 where: bonds (distance) C4'-P energy: -112.023 bonds (distance) P-C4' energy: -158.129 flat angles C4'-P-C4' energy: -134.665 flat angles P-C4'-P energy: -93.044 tors. eta vs tors. theta energy: -96.247 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1248.215646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.215646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.636174 (E_RNA) where: Base-Base interactions energy: -789.810 where: short stacking energy: -386.091 Base-Backbone interact. energy: -1.177 local terms energy: -457.649395 where: bonds (distance) C4'-P energy: -124.129 bonds (distance) P-C4' energy: -122.809 flat angles C4'-P-C4' energy: -104.859 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -3074.835222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.835222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.359011 (E_RNA) where: Base-Base interactions energy: -2203.383 where: short stacking energy: -942.244 Base-Backbone interact. energy: -4.318 local terms energy: -867.658838 where: bonds (distance) C4'-P energy: -150.365 bonds (distance) P-C4' energy: -157.219 flat angles C4'-P-C4' energy: -194.869 flat angles P-C4'-P energy: -118.226 tors. eta vs tors. theta energy: -246.979 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2923.803219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.803219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.562103 (E_RNA) where: Base-Base interactions energy: -2037.694 where: short stacking energy: -865.966 Base-Backbone interact. energy: -0.382 local terms energy: -886.485458 where: bonds (distance) C4'-P energy: -166.628 bonds (distance) P-C4' energy: -166.681 flat angles C4'-P-C4' energy: -178.914 flat angles P-C4'-P energy: -130.302 tors. eta vs tors. theta energy: -243.960 Dist. restrs. and SS energy: 0.759 (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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2880.070452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.070452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.336653 (E_RNA) where: Base-Base interactions energy: -2036.965 where: short stacking energy: -837.892 Base-Backbone interact. energy: -1.833 local terms energy: -841.539148 where: bonds (distance) C4'-P energy: -149.139 bonds (distance) P-C4' energy: -173.055 flat angles C4'-P-C4' energy: -179.023 flat angles P-C4'-P energy: -114.665 tors. eta vs tors. theta energy: -225.657 Dist. restrs. and SS energy: 0.266 (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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2715.388835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.388835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.190606 (E_RNA) where: Base-Base interactions energy: -1879.857 where: short stacking energy: -836.857 Base-Backbone interact. energy: -4.510 local terms energy: -831.823705 where: bonds (distance) C4'-P energy: -136.773 bonds (distance) P-C4' energy: -162.065 flat angles C4'-P-C4' energy: -182.261 flat angles P-C4'-P energy: -123.292 tors. eta vs tors. theta energy: -227.432 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2494.523137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.523137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.880767 (E_RNA) where: Base-Base interactions energy: -1722.501 where: short stacking energy: -737.087 Base-Backbone interact. energy: -0.416 local terms energy: -771.964646 where: bonds (distance) C4'-P energy: -143.066 bonds (distance) P-C4' energy: -152.375 flat angles C4'-P-C4' energy: -180.428 flat angles P-C4'-P energy: -100.223 tors. eta vs tors. theta energy: -195.873 Dist. restrs. and SS energy: 0.358 (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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2365.278992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.278992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.657761 (E_RNA) where: Base-Base interactions energy: -1601.883 where: short stacking energy: -710.640 Base-Backbone interact. energy: -0.733 local terms energy: -763.041796 where: bonds (distance) C4'-P energy: -132.316 bonds (distance) P-C4' energy: -152.405 flat angles C4'-P-C4' energy: -180.737 flat angles P-C4'-P energy: -110.552 tors. eta vs tors. theta energy: -187.031 Dist. restrs. and SS energy: 0.379 (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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2214.117208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.117208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.059171 (E_RNA) where: Base-Base interactions energy: -1527.118 where: short stacking energy: -657.066 Base-Backbone interact. energy: 8.367 local terms energy: -696.308039 where: bonds (distance) C4'-P energy: -133.793 bonds (distance) P-C4' energy: -149.371 flat angles C4'-P-C4' energy: -153.464 flat angles P-C4'-P energy: -102.919 tors. eta vs tors. theta energy: -156.761 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2078.752057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.752057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.159544 (E_RNA) where: Base-Base interactions energy: -1446.371 where: short stacking energy: -617.758 Base-Backbone interact. energy: -2.467 local terms energy: -630.321842 where: bonds (distance) C4'-P energy: -128.315 bonds (distance) P-C4' energy: -133.825 flat angles C4'-P-C4' energy: -136.629 flat angles P-C4'-P energy: -88.706 tors. eta vs tors. theta energy: -142.847 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1711.635152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.635152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.932595 (E_RNA) where: Base-Base interactions energy: -1098.371 where: short stacking energy: -498.274 Base-Backbone interact. energy: -2.452 local terms energy: -611.109194 where: bonds (distance) C4'-P energy: -130.690 bonds (distance) P-C4' energy: -131.663 flat angles C4'-P-C4' energy: -147.668 flat angles P-C4'-P energy: -103.830 tors. eta vs tors. theta energy: -97.259 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1183.281080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.281080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.477217 (E_RNA) where: Base-Base interactions energy: -701.236 where: short stacking energy: -339.908 Base-Backbone interact. energy: 2.012 local terms energy: -485.253372 where: bonds (distance) C4'-P energy: -119.187 bonds (distance) P-C4' energy: -146.094 flat angles C4'-P-C4' energy: -116.053 flat angles P-C4'-P energy: -76.618 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -3032.299784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.299784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.613786 (E_RNA) where: Base-Base interactions energy: -2137.299 where: short stacking energy: -896.335 Base-Backbone interact. energy: -5.258 local terms energy: -890.056258 where: bonds (distance) C4'-P energy: -175.655 bonds (distance) P-C4' energy: -166.152 flat angles C4'-P-C4' energy: -188.373 flat angles P-C4'-P energy: -123.332 tors. eta vs tors. theta energy: -236.544 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2943.777022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.777022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.603136 (E_RNA) where: Base-Base interactions energy: -2048.602 where: short stacking energy: -883.792 Base-Backbone interact. energy: -3.758 local terms energy: -892.243334 where: bonds (distance) C4'-P energy: -168.805 bonds (distance) P-C4' energy: -170.365 flat angles C4'-P-C4' energy: -196.564 flat angles P-C4'-P energy: -102.653 tors. eta vs tors. theta energy: -253.857 Dist. restrs. and SS energy: 0.826 (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: 341 Temperature: 1.000000 Total energy: -2865.924545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.924545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.692596 (E_RNA) where: Base-Base interactions energy: -2001.490 where: short stacking energy: -819.493 Base-Backbone interact. energy: 0.687 local terms energy: -865.889652 where: bonds (distance) C4'-P energy: -168.108 bonds (distance) P-C4' energy: -166.820 flat angles C4'-P-C4' energy: -186.072 flat angles P-C4'-P energy: -116.204 tors. eta vs tors. theta energy: -228.686 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2613.167424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.167424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.490712 (E_RNA) where: Base-Base interactions energy: -1798.001 where: short stacking energy: -773.755 Base-Backbone interact. energy: -1.969 local terms energy: -813.519924 where: bonds (distance) C4'-P energy: -160.314 bonds (distance) P-C4' energy: -142.889 flat angles C4'-P-C4' energy: -176.163 flat angles P-C4'-P energy: -116.409 tors. eta vs tors. theta energy: -217.745 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2429.125138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.125138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.489326 (E_RNA) where: Base-Base interactions energy: -1682.795 where: short stacking energy: -752.879 Base-Backbone interact. energy: -3.945 local terms energy: -742.748760 where: bonds (distance) C4'-P energy: -136.452 bonds (distance) P-C4' energy: -159.770 flat angles C4'-P-C4' energy: -163.725 flat angles P-C4'-P energy: -99.671 tors. eta vs tors. theta energy: -183.132 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2407.342046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.342046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.818165 (E_RNA) where: Base-Base interactions energy: -1614.505 where: short stacking energy: -704.580 Base-Backbone interact. energy: -0.354 local terms energy: -792.958821 where: bonds (distance) C4'-P energy: -160.446 bonds (distance) P-C4' energy: -172.258 flat angles C4'-P-C4' energy: -162.902 flat angles P-C4'-P energy: -109.669 tors. eta vs tors. theta energy: -187.683 Dist. restrs. and SS energy: 0.476 (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: 341 Temperature: 1.200000 Total energy: -2183.208234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.208234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.709380 (E_RNA) where: Base-Base interactions energy: -1469.832 where: short stacking energy: -665.248 Base-Backbone interact. energy: -1.535 local terms energy: -713.342128 where: bonds (distance) C4'-P energy: -139.292 bonds (distance) P-C4' energy: -137.497 flat angles C4'-P-C4' energy: -165.385 flat angles P-C4'-P energy: -108.780 tors. eta vs tors. theta energy: -162.388 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2067.309962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.309962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.527665 (E_RNA) where: Base-Base interactions energy: -1436.071 where: short stacking energy: -601.306 Base-Backbone interact. energy: -1.124 local terms energy: -631.332529 where: bonds (distance) C4'-P energy: -130.171 bonds (distance) P-C4' energy: -141.787 flat angles C4'-P-C4' energy: -160.795 flat angles P-C4'-P energy: -65.076 tors. eta vs tors. theta energy: -133.504 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1604.913701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.913701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.498465 (E_RNA) where: Base-Base interactions energy: -1016.270 where: short stacking energy: -454.335 Base-Backbone interact. energy: 2.368 local terms energy: -592.596481 where: bonds (distance) C4'-P energy: -136.731 bonds (distance) P-C4' energy: -142.691 flat angles C4'-P-C4' energy: -136.821 flat angles P-C4'-P energy: -99.754 tors. eta vs tors. theta energy: -76.600 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1208.413447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.413447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.082888 (E_RNA) where: Base-Base interactions energy: -725.035 where: short stacking energy: -359.482 Base-Backbone interact. energy: 1.939 local terms energy: -486.986946 where: bonds (distance) C4'-P energy: -138.219 bonds (distance) P-C4' energy: -148.860 flat angles C4'-P-C4' energy: -98.458 flat angles P-C4'-P energy: -74.590 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -3024.091091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.091091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.564658 (E_RNA) where: Base-Base interactions energy: -2133.446 where: short stacking energy: -908.543 Base-Backbone interact. energy: 0.117 local terms energy: -891.236519 where: bonds (distance) C4'-P energy: -169.708 bonds (distance) P-C4' energy: -162.973 flat angles C4'-P-C4' energy: -190.499 flat angles P-C4'-P energy: -120.600 tors. eta vs tors. theta energy: -247.457 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2922.305853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.305853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.882114 (E_RNA) where: Base-Base interactions energy: -2015.574 where: short stacking energy: -861.216 Base-Backbone interact. energy: -1.737 local terms energy: -905.570911 where: bonds (distance) C4'-P energy: -175.154 bonds (distance) P-C4' energy: -174.173 flat angles C4'-P-C4' energy: -185.433 flat angles P-C4'-P energy: -121.187 tors. eta vs tors. theta energy: -249.623 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2859.787248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.787248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.526373 (E_RNA) where: Base-Base interactions energy: -2013.779 where: short stacking energy: -834.278 Base-Backbone interact. energy: -3.245 local terms energy: -843.502821 where: bonds (distance) C4'-P energy: -154.952 bonds (distance) P-C4' energy: -156.678 flat angles C4'-P-C4' energy: -182.132 flat angles P-C4'-P energy: -119.776 tors. eta vs tors. theta energy: -229.966 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2634.188663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.188663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.776592 (E_RNA) where: Base-Base interactions energy: -1812.428 where: short stacking energy: -786.921 Base-Backbone interact. energy: -1.906 local terms energy: -820.443264 where: bonds (distance) C4'-P energy: -154.012 bonds (distance) P-C4' energy: -158.873 flat angles C4'-P-C4' energy: -176.653 flat angles P-C4'-P energy: -115.295 tors. eta vs tors. theta energy: -215.610 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2455.859423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.859423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.291485 (E_RNA) where: Base-Base interactions energy: -1679.139 where: short stacking energy: -726.296 Base-Backbone interact. energy: -4.343 local terms energy: -772.808957 where: bonds (distance) C4'-P energy: -135.605 bonds (distance) P-C4' energy: -161.496 flat angles C4'-P-C4' energy: -166.737 flat angles P-C4'-P energy: -115.380 tors. eta vs tors. theta energy: -193.591 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2411.519685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.519685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.765310 (E_RNA) where: Base-Base interactions energy: -1642.328 where: short stacking energy: -695.278 Base-Backbone interact. energy: 1.150 local terms energy: -770.586497 where: bonds (distance) C4'-P energy: -140.247 bonds (distance) P-C4' energy: -145.900 flat angles C4'-P-C4' energy: -167.947 flat angles P-C4'-P energy: -124.335 tors. eta vs tors. theta energy: -192.157 Dist. restrs. and SS energy: 0.246 (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: 342 Temperature: 1.200000 Total energy: -2148.568024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.568024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.125760 (E_RNA) where: Base-Base interactions energy: -1417.955 where: short stacking energy: -622.140 Base-Backbone interact. energy: -1.307 local terms energy: -730.863587 where: bonds (distance) C4'-P energy: -153.719 bonds (distance) P-C4' energy: -139.006 flat angles C4'-P-C4' energy: -161.123 flat angles P-C4'-P energy: -105.863 tors. eta vs tors. theta energy: -171.153 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2084.635720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.635720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.635889 (E_RNA) where: Base-Base interactions energy: -1437.869 where: short stacking energy: -595.602 Base-Backbone interact. energy: 0.645 local terms energy: -648.411649 where: bonds (distance) C4'-P energy: -138.773 bonds (distance) P-C4' energy: -138.766 flat angles C4'-P-C4' energy: -155.021 flat angles P-C4'-P energy: -80.893 tors. eta vs tors. theta energy: -134.959 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1655.547350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.547350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.722983 (E_RNA) where: Base-Base interactions energy: -1075.958 where: short stacking energy: -492.425 Base-Backbone interact. energy: 0.221 local terms energy: -580.986481 where: bonds (distance) C4'-P energy: -115.943 bonds (distance) P-C4' energy: -142.554 flat angles C4'-P-C4' energy: -157.503 flat angles P-C4'-P energy: -81.752 tors. eta vs tors. theta energy: -83.234 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1192.128849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.479304 (E_RNA) where: Base-Base interactions energy: -704.865 where: short stacking energy: -358.580 Base-Backbone interact. energy: -2.001 local terms energy: -486.614019 where: bonds (distance) C4'-P energy: -116.738 bonds (distance) P-C4' energy: -150.785 flat angles C4'-P-C4' energy: -122.715 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -3042.177331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.177331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.490200 (E_RNA) where: Base-Base interactions energy: -2143.620 where: short stacking energy: -885.019 Base-Backbone interact. energy: -4.661 local terms energy: -894.209253 where: bonds (distance) C4'-P energy: -164.912 bonds (distance) P-C4' energy: -159.814 flat angles C4'-P-C4' energy: -198.627 flat angles P-C4'-P energy: -130.036 tors. eta vs tors. theta energy: -240.821 Dist. restrs. and SS energy: 0.313 (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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2945.468396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.468396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.811710 (E_RNA) where: Base-Base interactions energy: -2052.615 where: short stacking energy: -890.175 Base-Backbone interact. energy: -3.399 local terms energy: -889.798000 where: bonds (distance) C4'-P energy: -158.649 bonds (distance) P-C4' energy: -163.218 flat angles C4'-P-C4' energy: -190.580 flat angles P-C4'-P energy: -131.094 tors. eta vs tors. theta energy: -246.257 Dist. restrs. and SS energy: 0.343 (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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2846.079920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.079920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.510742 (E_RNA) where: Base-Base interactions energy: -2005.068 where: short stacking energy: -852.786 Base-Backbone interact. energy: -0.797 local terms energy: -840.645595 where: bonds (distance) C4'-P energy: -147.345 bonds (distance) P-C4' energy: -150.085 flat angles C4'-P-C4' energy: -193.361 flat angles P-C4'-P energy: -126.353 tors. eta vs tors. theta energy: -223.502 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2694.476532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.476532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.138889 (E_RNA) where: Base-Base interactions energy: -1873.222 where: short stacking energy: -805.032 Base-Backbone interact. energy: -1.139 local terms energy: -820.778178 where: bonds (distance) C4'-P energy: -153.104 bonds (distance) P-C4' energy: -143.429 flat angles C4'-P-C4' energy: -179.130 flat angles P-C4'-P energy: -117.715 tors. eta vs tors. theta energy: -227.400 Dist. restrs. and SS energy: 0.662 (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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2404.727157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.727157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.470234 (E_RNA) where: Base-Base interactions energy: -1633.872 where: short stacking energy: -746.546 Base-Backbone interact. energy: -1.793 local terms energy: -769.805535 where: bonds (distance) C4'-P energy: -147.390 bonds (distance) P-C4' energy: -145.790 flat angles C4'-P-C4' energy: -171.186 flat angles P-C4'-P energy: -112.101 tors. eta vs tors. theta energy: -193.339 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2348.065049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.065049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.748412 (E_RNA) where: Base-Base interactions energy: -1645.678 where: short stacking energy: -732.196 Base-Backbone interact. energy: -5.789 local terms energy: -697.280816 where: bonds (distance) C4'-P energy: -129.171 bonds (distance) P-C4' energy: -129.030 flat angles C4'-P-C4' energy: -159.420 flat angles P-C4'-P energy: -82.753 tors. eta vs tors. theta energy: -196.907 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2149.077068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.077068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.660751 (E_RNA) where: Base-Base interactions energy: -1459.859 where: short stacking energy: -635.315 Base-Backbone interact. energy: -5.302 local terms energy: -684.499531 where: bonds (distance) C4'-P energy: -148.149 bonds (distance) P-C4' energy: -133.622 flat angles C4'-P-C4' energy: -140.837 flat angles P-C4'-P energy: -104.792 tors. eta vs tors. theta energy: -157.099 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1973.328110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.328110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.309224 (E_RNA) where: Base-Base interactions energy: -1341.613 where: short stacking energy: -584.662 Base-Backbone interact. energy: 2.844 local terms energy: -635.539700 where: bonds (distance) C4'-P energy: -144.145 bonds (distance) P-C4' energy: -138.643 flat angles C4'-P-C4' energy: -134.922 flat angles P-C4'-P energy: -82.353 tors. eta vs tors. theta energy: -135.477 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1663.935670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.935670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.763826 (E_RNA) where: Base-Base interactions energy: -1097.611 where: short stacking energy: -483.648 Base-Backbone interact. energy: 4.557 local terms energy: -571.710670 where: bonds (distance) C4'-P energy: -148.896 bonds (distance) P-C4' energy: -115.455 flat angles C4'-P-C4' energy: -140.928 flat angles P-C4'-P energy: -82.271 tors. eta vs tors. theta energy: -84.161 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1253.137203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.137203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.110261 (E_RNA) where: Base-Base interactions energy: -753.072 where: short stacking energy: -394.255 Base-Backbone interact. energy: 1.012 local terms energy: -502.050173 where: bonds (distance) C4'-P energy: -115.283 bonds (distance) P-C4' energy: -141.836 flat angles C4'-P-C4' energy: -126.537 flat angles P-C4'-P energy: -74.653 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -3093.338401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.338401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.728291 (E_RNA) where: Base-Base interactions energy: -2204.219 where: short stacking energy: -933.805 Base-Backbone interact. energy: -3.039 local terms energy: -886.469649 where: bonds (distance) C4'-P energy: -160.660 bonds (distance) P-C4' energy: -175.279 flat angles C4'-P-C4' energy: -173.121 flat angles P-C4'-P energy: -127.169 tors. eta vs tors. theta energy: -250.241 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2953.028967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.809912 (E_RNA) where: Base-Base interactions energy: -2058.574 where: short stacking energy: -879.750 Base-Backbone interact. energy: -1.669 local terms energy: -893.567013 where: bonds (distance) C4'-P energy: -155.869 bonds (distance) P-C4' energy: -174.689 flat angles C4'-P-C4' energy: -182.235 flat angles P-C4'-P energy: -130.137 tors. eta vs tors. theta energy: -250.636 Dist. restrs. and SS energy: 0.781 (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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2827.381490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.381490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.822136 (E_RNA) where: Base-Base interactions energy: -1977.104 where: short stacking energy: -843.707 Base-Backbone interact. energy: -2.607 local terms energy: -848.110268 where: bonds (distance) C4'-P energy: -152.013 bonds (distance) P-C4' energy: -159.668 flat angles C4'-P-C4' energy: -168.107 flat angles P-C4'-P energy: -125.448 tors. eta vs tors. theta energy: -242.875 Dist. restrs. and SS energy: 0.441 (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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2675.193954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.193954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.588416 (E_RNA) where: Base-Base interactions energy: -1849.882 where: short stacking energy: -808.646 Base-Backbone interact. energy: -2.136 local terms energy: -823.570898 where: bonds (distance) C4'-P energy: -140.023 bonds (distance) P-C4' energy: -160.819 flat angles C4'-P-C4' energy: -185.333 flat angles P-C4'-P energy: -115.408 tors. eta vs tors. theta energy: -221.988 Dist. restrs. and SS energy: 0.394 (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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2416.101818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.101818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.073804 (E_RNA) where: Base-Base interactions energy: -1650.192 where: short stacking energy: -724.667 Base-Backbone interact. energy: 0.422 local terms energy: -767.303783 where: bonds (distance) C4'-P energy: -146.809 bonds (distance) P-C4' energy: -149.938 flat angles C4'-P-C4' energy: -168.849 flat angles P-C4'-P energy: -115.147 tors. eta vs tors. theta energy: -186.561 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2372.439425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.439425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.350751 (E_RNA) where: Base-Base interactions energy: -1643.814 where: short stacking energy: -715.113 Base-Backbone interact. energy: -0.309 local terms energy: -729.228073 where: bonds (distance) C4'-P energy: -139.668 bonds (distance) P-C4' energy: -137.429 flat angles C4'-P-C4' energy: -169.983 flat angles P-C4'-P energy: -101.529 tors. eta vs tors. theta energy: -180.619 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2066.039644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.039644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.492867 (E_RNA) where: Base-Base interactions energy: -1381.110 where: short stacking energy: -587.859 Base-Backbone interact. energy: -3.850 local terms energy: -681.532970 where: bonds (distance) C4'-P energy: -113.692 bonds (distance) P-C4' energy: -161.867 flat angles C4'-P-C4' energy: -160.058 flat angles P-C4'-P energy: -94.951 tors. eta vs tors. theta energy: -150.965 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1983.108733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.108733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.027300 (E_RNA) where: Base-Base interactions energy: -1345.557 where: short stacking energy: -581.057 Base-Backbone interact. energy: -0.180 local terms energy: -638.289685 where: bonds (distance) C4'-P energy: -136.332 bonds (distance) P-C4' energy: -143.077 flat angles C4'-P-C4' energy: -140.553 flat angles P-C4'-P energy: -94.206 tors. eta vs tors. theta energy: -124.122 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1588.429086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.429086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.917128 (E_RNA) where: Base-Base interactions energy: -992.455 where: short stacking energy: -438.912 Base-Backbone interact. energy: 1.691 local terms energy: -598.153150 where: bonds (distance) C4'-P energy: -148.752 bonds (distance) P-C4' energy: -140.226 flat angles C4'-P-C4' energy: -147.252 flat angles P-C4'-P energy: -71.517 tors. eta vs tors. theta energy: -90.407 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1402.805703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.805703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.034498 (E_RNA) where: Base-Base interactions energy: -873.282 where: short stacking energy: -426.437 Base-Backbone interact. energy: -0.058 local terms energy: -530.694679 where: bonds (distance) C4'-P energy: -124.971 bonds (distance) P-C4' energy: -114.776 flat angles C4'-P-C4' energy: -135.035 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -3079.899591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.899591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.924706 (E_RNA) where: Base-Base interactions energy: -2177.472 where: short stacking energy: -916.483 Base-Backbone interact. energy: -6.605 local terms energy: -895.847771 where: bonds (distance) C4'-P energy: -163.433 bonds (distance) P-C4' energy: -162.103 flat angles C4'-P-C4' energy: -181.006 flat angles P-C4'-P energy: -131.214 tors. eta vs tors. theta energy: -258.092 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2912.084284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.084284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.440722 (E_RNA) where: Base-Base interactions energy: -2053.026 where: short stacking energy: -881.602 Base-Backbone interact. energy: -0.854 local terms energy: -858.560772 where: bonds (distance) C4'-P energy: -164.578 bonds (distance) P-C4' energy: -159.166 flat angles C4'-P-C4' energy: -182.793 flat angles P-C4'-P energy: -113.888 tors. eta vs tors. theta energy: -238.135 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2870.088294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.088294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.610101 (E_RNA) where: Base-Base interactions energy: -1961.496 where: short stacking energy: -835.629 Base-Backbone interact. energy: -3.126 local terms energy: -905.988341 where: bonds (distance) C4'-P energy: -160.972 bonds (distance) P-C4' energy: -161.304 flat angles C4'-P-C4' energy: -200.569 flat angles P-C4'-P energy: -128.010 tors. eta vs tors. theta energy: -255.134 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2645.110103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.110103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.958085 (E_RNA) where: Base-Base interactions energy: -1825.645 where: short stacking energy: -795.703 Base-Backbone interact. energy: -2.682 local terms energy: -817.630577 where: bonds (distance) C4'-P energy: -156.857 bonds (distance) P-C4' energy: -169.684 flat angles C4'-P-C4' energy: -171.449 flat angles P-C4'-P energy: -114.513 tors. eta vs tors. theta energy: -205.127 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2456.800369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.800369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.612830 (E_RNA) where: Base-Base interactions energy: -1673.052 where: short stacking energy: -736.067 Base-Backbone interact. energy: -0.087 local terms energy: -784.473198 where: bonds (distance) C4'-P energy: -150.299 bonds (distance) P-C4' energy: -158.360 flat angles C4'-P-C4' energy: -176.827 flat angles P-C4'-P energy: -106.574 tors. eta vs tors. theta energy: -192.414 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2338.338981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.338981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.078039 (E_RNA) where: Base-Base interactions energy: -1593.353 where: short stacking energy: -684.412 Base-Backbone interact. energy: 0.399 local terms energy: -746.124112 where: bonds (distance) C4'-P energy: -137.358 bonds (distance) P-C4' energy: -137.998 flat angles C4'-P-C4' energy: -179.619 flat angles P-C4'-P energy: -114.940 tors. eta vs tors. theta energy: -176.209 Dist. restrs. and SS energy: 0.739 (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: 345 Temperature: 1.200000 Total energy: -2055.671631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.671631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.060517 (E_RNA) where: Base-Base interactions energy: -1407.537 where: short stacking energy: -583.932 Base-Backbone interact. energy: -4.352 local terms energy: -644.171634 where: bonds (distance) C4'-P energy: -139.159 bonds (distance) P-C4' energy: -144.675 flat angles C4'-P-C4' energy: -151.061 flat angles P-C4'-P energy: -71.027 tors. eta vs tors. theta energy: -138.249 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1935.871209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.871209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.771900 (E_RNA) where: Base-Base interactions energy: -1296.981 where: short stacking energy: -573.762 Base-Backbone interact. energy: -1.366 local terms energy: -638.425270 where: bonds (distance) C4'-P energy: -133.102 bonds (distance) P-C4' energy: -122.705 flat angles C4'-P-C4' energy: -154.378 flat angles P-C4'-P energy: -94.528 tors. eta vs tors. theta energy: -133.713 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1638.181367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.181367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.730069 (E_RNA) where: Base-Base interactions energy: -1066.966 where: short stacking energy: -466.261 Base-Backbone interact. energy: -2.899 local terms energy: -568.865495 where: bonds (distance) C4'-P energy: -134.515 bonds (distance) P-C4' energy: -129.919 flat angles C4'-P-C4' energy: -125.989 flat angles P-C4'-P energy: -87.387 tors. eta vs tors. theta energy: -91.056 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1385.066953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.066953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.566425 (E_RNA) where: Base-Base interactions energy: -889.115 where: short stacking energy: -405.662 Base-Backbone interact. energy: 10.760 local terms energy: -508.211159 where: bonds (distance) C4'-P energy: -133.964 bonds (distance) P-C4' energy: -117.698 flat angles C4'-P-C4' energy: -120.852 flat angles P-C4'-P energy: -76.597 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -3061.002953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.002953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.601736 (E_RNA) where: Base-Base interactions energy: -2174.527 where: short stacking energy: -924.026 Base-Backbone interact. energy: -3.306 local terms energy: -883.768444 where: bonds (distance) C4'-P energy: -150.686 bonds (distance) P-C4' energy: -172.765 flat angles C4'-P-C4' energy: -186.391 flat angles P-C4'-P energy: -116.273 tors. eta vs tors. theta energy: -257.653 Dist. restrs. and SS energy: 0.599 (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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2946.205767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.205767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.391798 (E_RNA) where: Base-Base interactions energy: -2079.694 where: short stacking energy: -872.979 Base-Backbone interact. energy: -2.073 local terms energy: -864.624860 where: bonds (distance) C4'-P energy: -163.730 bonds (distance) P-C4' energy: -140.100 flat angles C4'-P-C4' energy: -184.167 flat angles P-C4'-P energy: -138.165 tors. eta vs tors. theta energy: -238.462 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2865.971612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.971612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.684404 (E_RNA) where: Base-Base interactions energy: -2005.588 where: short stacking energy: -843.887 Base-Backbone interact. energy: 2.566 local terms energy: -863.662073 where: bonds (distance) C4'-P energy: -164.850 bonds (distance) P-C4' energy: -165.573 flat angles C4'-P-C4' energy: -180.340 flat angles P-C4'-P energy: -104.171 tors. eta vs tors. theta energy: -248.729 Dist. restrs. and SS energy: 0.713 (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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2633.066791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.066791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.550657 (E_RNA) where: Base-Base interactions energy: -1846.911 where: short stacking energy: -792.819 Base-Backbone interact. energy: 2.411 local terms energy: -789.050074 where: bonds (distance) C4'-P energy: -163.290 bonds (distance) P-C4' energy: -144.952 flat angles C4'-P-C4' energy: -164.546 flat angles P-C4'-P energy: -98.294 tors. eta vs tors. theta energy: -217.968 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2395.488197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.488197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.412912 (E_RNA) where: Base-Base interactions energy: -1642.652 where: short stacking energy: -709.767 Base-Backbone interact. energy: -1.631 local terms energy: -752.130589 where: bonds (distance) C4'-P energy: -135.410 bonds (distance) P-C4' energy: -149.285 flat angles C4'-P-C4' energy: -166.356 flat angles P-C4'-P energy: -122.400 tors. eta vs tors. theta energy: -178.679 Dist. restrs. and SS energy: 0.925 (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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2372.548357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.548357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.833839 (E_RNA) where: Base-Base interactions energy: -1663.941 where: short stacking energy: -749.513 Base-Backbone interact. energy: -3.082 local terms energy: -705.810558 where: bonds (distance) C4'-P energy: -129.241 bonds (distance) P-C4' energy: -123.490 flat angles C4'-P-C4' energy: -168.787 flat angles P-C4'-P energy: -87.132 tors. eta vs tors. theta energy: -197.161 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2105.155814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.155814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.066534 (E_RNA) where: Base-Base interactions energy: -1406.171 where: short stacking energy: -629.893 Base-Backbone interact. energy: 0.418 local terms energy: -700.313098 where: bonds (distance) C4'-P energy: -143.648 bonds (distance) P-C4' energy: -153.487 flat angles C4'-P-C4' energy: -160.773 flat angles P-C4'-P energy: -97.709 tors. eta vs tors. theta energy: -144.696 Dist. restrs. and SS energy: 0.911 (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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2032.775571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.775571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.809386 (E_RNA) where: Base-Base interactions energy: -1373.492 where: short stacking energy: -598.805 Base-Backbone interact. energy: -2.395 local terms energy: -658.921736 where: bonds (distance) C4'-P energy: -132.396 bonds (distance) P-C4' energy: -126.721 flat angles C4'-P-C4' energy: -157.167 flat angles P-C4'-P energy: -94.159 tors. eta vs tors. theta energy: -148.479 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1672.322648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.322648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.405579 (E_RNA) where: Base-Base interactions energy: -1093.920 where: short stacking energy: -487.824 Base-Backbone interact. energy: -2.807 local terms energy: -576.679291 where: bonds (distance) C4'-P energy: -135.905 bonds (distance) P-C4' energy: -143.084 flat angles C4'-P-C4' energy: -129.573 flat angles P-C4'-P energy: -76.336 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1337.592298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.592298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.090032 (E_RNA) where: Base-Base interactions energy: -825.261 where: short stacking energy: -389.401 Base-Backbone interact. energy: 0.233 local terms energy: -513.062004 where: bonds (distance) C4'-P energy: -134.661 bonds (distance) P-C4' energy: -150.824 flat angles C4'-P-C4' energy: -120.991 flat angles P-C4'-P energy: -62.006 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -3083.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.883501 (E_RNA) where: Base-Base interactions energy: -2206.772 where: short stacking energy: -915.128 Base-Backbone interact. energy: 1.586 local terms energy: -878.697707 where: bonds (distance) C4'-P energy: -151.147 bonds (distance) P-C4' energy: -169.443 flat angles C4'-P-C4' energy: -184.709 flat angles P-C4'-P energy: -123.700 tors. eta vs tors. theta energy: -249.699 Dist. restrs. and SS energy: 0.535 (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: 347 Temperature: 0.950000 Total energy: -2932.138236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.138236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.506787 (E_RNA) where: Base-Base interactions energy: -2059.706 where: short stacking energy: -887.976 Base-Backbone interact. energy: -0.211 local terms energy: -872.589693 where: bonds (distance) C4'-P energy: -162.001 bonds (distance) P-C4' energy: -159.402 flat angles C4'-P-C4' energy: -189.661 flat angles P-C4'-P energy: -125.433 tors. eta vs tors. theta energy: -236.093 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2856.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.478421 (E_RNA) where: Base-Base interactions energy: -1983.320 where: short stacking energy: -866.720 Base-Backbone interact. energy: -5.271 local terms energy: -868.887201 where: bonds (distance) C4'-P energy: -154.092 bonds (distance) P-C4' energy: -151.350 flat angles C4'-P-C4' energy: -182.632 flat angles P-C4'-P energy: -124.288 tors. eta vs tors. theta energy: -256.526 Dist. restrs. and SS energy: 0.908 (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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2744.577315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.577315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.860518 (E_RNA) where: Base-Base interactions energy: -1892.966 where: short stacking energy: -841.027 Base-Backbone interact. energy: -4.411 local terms energy: -847.483637 where: bonds (distance) C4'-P energy: -161.317 bonds (distance) P-C4' energy: -149.375 flat angles C4'-P-C4' energy: -180.976 flat angles P-C4'-P energy: -124.827 tors. eta vs tors. theta energy: -230.989 Dist. restrs. and SS energy: 0.283 (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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2393.011589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.011589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.522432 (E_RNA) where: Base-Base interactions energy: -1628.275 where: short stacking energy: -718.845 Base-Backbone interact. energy: -0.690 local terms energy: -764.557323 where: bonds (distance) C4'-P energy: -165.411 bonds (distance) P-C4' energy: -164.093 flat angles C4'-P-C4' energy: -144.015 flat angles P-C4'-P energy: -100.694 tors. eta vs tors. theta energy: -190.344 Dist. restrs. and SS energy: 0.511 (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: 347 Temperature: 1.150000 Total energy: -2387.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.184616 (E_RNA) where: Base-Base interactions energy: -1636.910 where: short stacking energy: -724.973 Base-Backbone interact. energy: -3.060 local terms energy: -748.214014 where: bonds (distance) C4'-P energy: -129.068 bonds (distance) P-C4' energy: -140.320 flat angles C4'-P-C4' energy: -158.252 flat angles P-C4'-P energy: -117.787 tors. eta vs tors. theta energy: -202.786 Dist. restrs. and SS energy: 0.621 (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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2117.534993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.534993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.661083 (E_RNA) where: Base-Base interactions energy: -1426.379 where: short stacking energy: -637.732 Base-Backbone interact. energy: -0.442 local terms energy: -691.840193 where: bonds (distance) C4'-P energy: -150.372 bonds (distance) P-C4' energy: -132.918 flat angles C4'-P-C4' energy: -142.572 flat angles P-C4'-P energy: -105.402 tors. eta vs tors. theta energy: -160.575 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2033.351138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.351138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.909231 (E_RNA) where: Base-Base interactions energy: -1407.093 where: short stacking energy: -611.640 Base-Backbone interact. energy: -0.160 local terms energy: -627.655772 where: bonds (distance) C4'-P energy: -120.338 bonds (distance) P-C4' energy: -135.135 flat angles C4'-P-C4' energy: -152.505 flat angles P-C4'-P energy: -82.817 tors. eta vs tors. theta energy: -136.862 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1646.644743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.058725 (E_RNA) where: Base-Base interactions energy: -1048.249 where: short stacking energy: -469.097 Base-Backbone interact. energy: 2.422 local terms energy: -601.232407 where: bonds (distance) C4'-P energy: -143.120 bonds (distance) P-C4' energy: -120.709 flat angles C4'-P-C4' energy: -148.773 flat angles P-C4'-P energy: -97.614 tors. eta vs tors. theta energy: -91.016 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1296.059483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.059483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.708971 (E_RNA) where: Base-Base interactions energy: -807.049 where: short stacking energy: -399.404 Base-Backbone interact. energy: -2.858 local terms energy: -486.801500 where: bonds (distance) C4'-P energy: -134.347 bonds (distance) P-C4' energy: -105.265 flat angles C4'-P-C4' energy: -117.243 flat angles P-C4'-P energy: -73.515 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.649 (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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -3028.153373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.153373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.472525 (E_RNA) where: Base-Base interactions energy: -2161.269 where: short stacking energy: -885.823 Base-Backbone interact. energy: -0.092 local terms energy: -867.111974 where: bonds (distance) C4'-P energy: -150.092 bonds (distance) P-C4' energy: -162.808 flat angles C4'-P-C4' energy: -187.680 flat angles P-C4'-P energy: -118.406 tors. eta vs tors. theta energy: -248.127 Dist. restrs. and SS energy: 0.319 (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: 0.950000 Total energy: -2911.034500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.034500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.185578 (E_RNA) where: Base-Base interactions energy: -2018.448 where: short stacking energy: -849.524 Base-Backbone interact. energy: -1.159 local terms energy: -891.578024 where: bonds (distance) C4'-P energy: -158.285 bonds (distance) P-C4' energy: -170.707 flat angles C4'-P-C4' energy: -188.783 flat angles P-C4'-P energy: -137.656 tors. eta vs tors. theta energy: -236.147 Dist. restrs. and SS energy: 0.151 (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: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2847.990002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.990002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.474588 (E_RNA) where: Base-Base interactions energy: -2004.927 where: short stacking energy: -848.093 Base-Backbone interact. energy: -2.422 local terms energy: -841.125677 where: bonds (distance) C4'-P energy: -165.441 bonds (distance) P-C4' energy: -138.837 flat angles C4'-P-C4' energy: -185.878 flat angles P-C4'-P energy: -112.467 tors. eta vs tors. theta energy: -238.503 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2699.189130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.189130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.656047 (E_RNA) where: Base-Base interactions energy: -1859.324 where: short stacking energy: -815.784 Base-Backbone interact. energy: -1.532 local terms energy: -838.800759 where: bonds (distance) C4'-P energy: -170.387 bonds (distance) P-C4' energy: -154.673 flat angles C4'-P-C4' energy: -173.021 flat angles P-C4'-P energy: -101.836 tors. eta vs tors. theta energy: -238.883 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2499.440523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.440523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.755704 (E_RNA) where: Base-Base interactions energy: -1703.576 where: short stacking energy: -749.735 Base-Backbone interact. energy: -3.912 local terms energy: -792.267628 where: bonds (distance) C4'-P energy: -154.560 bonds (distance) P-C4' energy: -136.185 flat angles C4'-P-C4' energy: -176.899 flat angles P-C4'-P energy: -119.756 tors. eta vs tors. theta energy: -204.867 Dist. restrs. and SS energy: 0.315 (S_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: 348 Temperature: 1.150000 Total energy: -2337.941204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.941204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.288344 (E_RNA) where: Base-Base interactions energy: -1561.471 where: short stacking energy: -697.798 Base-Backbone interact. energy: 0.754 local terms energy: -777.571800 where: bonds (distance) C4'-P energy: -126.339 bonds (distance) P-C4' energy: -173.063 flat angles C4'-P-C4' energy: -169.573 flat angles P-C4'-P energy: -116.578 tors. eta vs tors. theta energy: -192.018 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2086.832753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.832753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.514892 (E_RNA) where: Base-Base interactions energy: -1396.196 where: short stacking energy: -629.409 Base-Backbone interact. energy: 0.420 local terms energy: -691.739074 where: bonds (distance) C4'-P energy: -143.300 bonds (distance) P-C4' energy: -134.728 flat angles C4'-P-C4' energy: -159.772 flat angles P-C4'-P energy: -106.174 tors. eta vs tors. theta energy: -147.766 Dist. restrs. and SS energy: 0.682 (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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2018.507924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.507924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.409338 (E_RNA) where: Base-Base interactions energy: -1361.726 where: short stacking energy: -599.480 Base-Backbone interact. energy: -0.085 local terms energy: -657.598120 where: bonds (distance) C4'-P energy: -136.917 bonds (distance) P-C4' energy: -146.207 flat angles C4'-P-C4' energy: -131.317 flat angles P-C4'-P energy: -109.053 tors. eta vs tors. theta energy: -134.104 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1761.585808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.585808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.367176 (E_RNA) where: Base-Base interactions energy: -1135.557 where: short stacking energy: -550.450 Base-Backbone interact. energy: -1.671 local terms energy: -625.139389 where: bonds (distance) C4'-P energy: -134.854 bonds (distance) P-C4' energy: -131.800 flat angles C4'-P-C4' energy: -145.128 flat angles P-C4'-P energy: -97.438 tors. eta vs tors. theta energy: -115.920 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1270.886601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.886601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.826673 (E_RNA) where: Base-Base interactions energy: -744.584 where: short stacking energy: -334.234 Base-Backbone interact. energy: 0.029 local terms energy: -527.271595 where: bonds (distance) C4'-P energy: -134.759 bonds (distance) P-C4' energy: -141.809 flat angles C4'-P-C4' energy: -122.452 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.940 (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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -3047.264375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.264375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.567790 (E_RNA) where: Base-Base interactions energy: -2139.749 where: short stacking energy: -896.833 Base-Backbone interact. energy: -1.823 local terms energy: -905.996367 where: bonds (distance) C4'-P energy: -183.075 bonds (distance) P-C4' energy: -163.143 flat angles C4'-P-C4' energy: -190.963 flat angles P-C4'-P energy: -123.190 tors. eta vs tors. theta energy: -245.626 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2904.760666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.760666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.977635 (E_RNA) where: Base-Base interactions energy: -2048.663 where: short stacking energy: -837.584 Base-Backbone interact. energy: -2.556 local terms energy: -853.759269 where: bonds (distance) C4'-P energy: -152.165 bonds (distance) P-C4' energy: -153.206 flat angles C4'-P-C4' energy: -174.961 flat angles P-C4'-P energy: -126.207 tors. eta vs tors. theta energy: -247.219 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2812.507966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.507966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.083666 (E_RNA) where: Base-Base interactions energy: -1994.548 where: short stacking energy: -826.306 Base-Backbone interact. energy: -3.684 local terms energy: -814.851603 where: bonds (distance) C4'-P energy: -145.960 bonds (distance) P-C4' energy: -145.387 flat angles C4'-P-C4' energy: -182.333 flat angles P-C4'-P energy: -123.413 tors. eta vs tors. theta energy: -217.758 Dist. restrs. and SS energy: 0.576 (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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2669.780872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.780872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.382227 (E_RNA) where: Base-Base interactions energy: -1809.694 where: short stacking energy: -809.495 Base-Backbone interact. energy: -3.126 local terms energy: -857.561947 where: bonds (distance) C4'-P energy: -163.000 bonds (distance) P-C4' energy: -156.315 flat angles C4'-P-C4' energy: -180.346 flat angles P-C4'-P energy: -132.239 tors. eta vs tors. theta energy: -225.662 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2430.361253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.361253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.619049 (E_RNA) where: Base-Base interactions energy: -1641.556 where: short stacking energy: -714.709 Base-Backbone interact. energy: -3.203 local terms energy: -785.859945 where: bonds (distance) C4'-P energy: -150.854 bonds (distance) P-C4' energy: -162.135 flat angles C4'-P-C4' energy: -158.358 flat angles P-C4'-P energy: -103.787 tors. eta vs tors. theta energy: -210.727 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2227.295470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.295470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.054612 (E_RNA) where: Base-Base interactions energy: -1536.996 where: short stacking energy: -651.782 Base-Backbone interact. energy: -0.163 local terms energy: -690.895138 where: bonds (distance) C4'-P energy: -119.877 bonds (distance) P-C4' energy: -128.610 flat angles C4'-P-C4' energy: -154.846 flat angles P-C4'-P energy: -115.196 tors. eta vs tors. theta energy: -172.366 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2031.813786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.813786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.511503 (E_RNA) where: Base-Base interactions energy: -1387.673 where: short stacking energy: -609.502 Base-Backbone interact. energy: -0.924 local terms energy: -643.914529 where: bonds (distance) C4'-P energy: -116.833 bonds (distance) P-C4' energy: -146.481 flat angles C4'-P-C4' energy: -151.938 flat angles P-C4'-P energy: -88.336 tors. eta vs tors. theta energy: -140.326 Dist. restrs. and SS energy: 0.698 (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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1955.020949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.020949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.603120 (E_RNA) where: Base-Base interactions energy: -1314.178 where: short stacking energy: -571.411 Base-Backbone interact. energy: -2.636 local terms energy: -639.789394 where: bonds (distance) C4'-P energy: -142.219 bonds (distance) P-C4' energy: -142.930 flat angles C4'-P-C4' energy: -137.747 flat angles P-C4'-P energy: -83.232 tors. eta vs tors. theta energy: -133.661 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1692.916133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.916133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.730416 (E_RNA) where: Base-Base interactions energy: -1106.625 where: short stacking energy: -493.214 Base-Backbone interact. energy: -0.679 local terms energy: -586.425800 where: bonds (distance) C4'-P energy: -109.375 bonds (distance) P-C4' energy: -137.888 flat angles C4'-P-C4' energy: -165.566 flat angles P-C4'-P energy: -88.002 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1262.044822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.044822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.766197 (E_RNA) where: Base-Base interactions energy: -729.615 where: short stacking energy: -366.170 Base-Backbone interact. energy: 1.200 local terms energy: -534.351395 where: bonds (distance) C4'-P energy: -146.874 bonds (distance) P-C4' energy: -141.012 flat angles C4'-P-C4' energy: -104.645 flat angles P-C4'-P energy: -85.623 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 0.721 (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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -3039.941821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.941821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.642793 (E_RNA) where: Base-Base interactions energy: -2135.012 where: short stacking energy: -902.650 Base-Backbone interact. energy: -2.590 local terms energy: -903.039872 where: bonds (distance) C4'-P energy: -169.383 bonds (distance) P-C4' energy: -169.435 flat angles C4'-P-C4' energy: -185.440 flat angles P-C4'-P energy: -130.642 tors. eta vs tors. theta energy: -248.140 Dist. restrs. and SS energy: 0.701 (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: 350 Temperature: 0.950000 Total energy: -2922.876953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.876953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.045268 (E_RNA) where: Base-Base interactions energy: -2071.869 where: short stacking energy: -881.884 Base-Backbone interact. energy: -2.454 local terms energy: -848.722178 where: bonds (distance) C4'-P energy: -154.478 bonds (distance) P-C4' energy: -150.693 flat angles C4'-P-C4' energy: -176.604 flat angles P-C4'-P energy: -121.346 tors. eta vs tors. theta energy: -245.600 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2860.753005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.753005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.419649 (E_RNA) where: Base-Base interactions energy: -2000.040 where: short stacking energy: -858.877 Base-Backbone interact. energy: -4.426 local terms energy: -856.953030 where: bonds (distance) C4'-P energy: -162.070 bonds (distance) P-C4' energy: -140.328 flat angles C4'-P-C4' energy: -185.927 flat angles P-C4'-P energy: -129.231 tors. eta vs tors. theta energy: -239.396 Dist. restrs. and SS energy: 0.667 (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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2652.435964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.435964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.156949 (E_RNA) where: Base-Base interactions energy: -1825.263 where: short stacking energy: -791.938 Base-Backbone interact. energy: -2.094 local terms energy: -825.799434 where: bonds (distance) C4'-P energy: -145.268 bonds (distance) P-C4' energy: -165.081 flat angles C4'-P-C4' energy: -190.278 flat angles P-C4'-P energy: -112.673 tors. eta vs tors. theta energy: -212.498 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2424.777871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.777871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.330567 (E_RNA) where: Base-Base interactions energy: -1675.344 where: short stacking energy: -737.478 Base-Backbone interact. energy: -1.671 local terms energy: -748.316430 where: bonds (distance) C4'-P energy: -121.493 bonds (distance) P-C4' energy: -149.961 flat angles C4'-P-C4' energy: -163.446 flat angles P-C4'-P energy: -104.306 tors. eta vs tors. theta energy: -209.111 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2306.667987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.667987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.070645 (E_RNA) where: Base-Base interactions energy: -1583.612 where: short stacking energy: -715.614 Base-Backbone interact. energy: 2.091 local terms energy: -725.550238 where: bonds (distance) C4'-P energy: -143.157 bonds (distance) P-C4' energy: -143.173 flat angles C4'-P-C4' energy: -158.037 flat angles P-C4'-P energy: -104.954 tors. eta vs tors. theta energy: -176.230 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2079.209670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.209670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.649366 (E_RNA) where: Base-Base interactions energy: -1402.986 where: short stacking energy: -598.134 Base-Backbone interact. energy: -1.124 local terms energy: -675.539636 where: bonds (distance) C4'-P energy: -141.210 bonds (distance) P-C4' energy: -133.701 flat angles C4'-P-C4' energy: -152.697 flat angles P-C4'-P energy: -97.956 tors. eta vs tors. theta energy: -149.976 Dist. restrs. and SS energy: 0.440 (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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1988.788875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.788875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.033843 (E_RNA) where: Base-Base interactions energy: -1356.816 where: short stacking energy: -582.487 Base-Backbone interact. energy: -5.459 local terms energy: -628.758577 where: bonds (distance) C4'-P energy: -115.578 bonds (distance) P-C4' energy: -133.710 flat angles C4'-P-C4' energy: -151.316 flat angles P-C4'-P energy: -84.054 tors. eta vs tors. theta energy: -144.101 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1637.207384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.207384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.651530 (E_RNA) where: Base-Base interactions energy: -1038.309 where: short stacking energy: -445.835 Base-Backbone interact. energy: 2.205 local terms energy: -602.547467 where: bonds (distance) C4'-P energy: -140.087 bonds (distance) P-C4' energy: -132.746 flat angles C4'-P-C4' energy: -138.006 flat angles P-C4'-P energy: -95.287 tors. eta vs tors. theta energy: -96.421 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1238.734936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.734936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.422488 (E_RNA) where: Base-Base interactions energy: -738.711 where: short stacking energy: -376.781 Base-Backbone interact. energy: -3.603 local terms energy: -497.107949 where: bonds (distance) C4'-P energy: -134.427 bonds (distance) P-C4' energy: -126.051 flat angles C4'-P-C4' energy: -122.465 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.688 (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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -3045.870896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.870896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.330816 (E_RNA) where: Base-Base interactions energy: -2163.247 where: short stacking energy: -883.936 Base-Backbone interact. energy: -4.584 local terms energy: -878.499856 where: bonds (distance) C4'-P energy: -148.245 bonds (distance) P-C4' energy: -163.684 flat angles C4'-P-C4' energy: -184.778 flat angles P-C4'-P energy: -144.934 tors. eta vs tors. theta energy: -236.859 Dist. restrs. and SS energy: 0.460 (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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2934.226308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.226308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.597374 (E_RNA) where: Base-Base interactions energy: -2043.892 where: short stacking energy: -862.162 Base-Backbone interact. energy: -5.001 local terms energy: -885.704729 where: bonds (distance) C4'-P energy: -164.539 bonds (distance) P-C4' energy: -167.272 flat angles C4'-P-C4' energy: -180.165 flat angles P-C4'-P energy: -139.082 tors. eta vs tors. theta energy: -234.647 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2829.051739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.051739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.840262 (E_RNA) where: Base-Base interactions energy: -1988.487 where: short stacking energy: -839.722 Base-Backbone interact. energy: -5.897 local terms energy: -835.456592 where: bonds (distance) C4'-P energy: -150.613 bonds (distance) P-C4' energy: -145.349 flat angles C4'-P-C4' energy: -183.555 flat angles P-C4'-P energy: -125.776 tors. eta vs tors. theta energy: -230.164 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2701.981583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.981583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.322957 (E_RNA) where: Base-Base interactions energy: -1884.552 where: short stacking energy: -826.906 Base-Backbone interact. energy: -2.430 local terms energy: -815.340345 where: bonds (distance) C4'-P energy: -138.649 bonds (distance) P-C4' energy: -143.662 flat angles C4'-P-C4' energy: -183.550 flat angles P-C4'-P energy: -118.294 tors. eta vs tors. theta energy: -231.185 Dist. restrs. and SS energy: 0.341 (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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2471.634915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.634915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.543392 (E_RNA) where: Base-Base interactions energy: -1697.476 where: short stacking energy: -734.361 Base-Backbone interact. energy: -4.190 local terms energy: -770.877921 where: bonds (distance) C4'-P energy: -154.196 bonds (distance) P-C4' energy: -143.891 flat angles C4'-P-C4' energy: -182.359 flat angles P-C4'-P energy: -85.011 tors. eta vs tors. theta energy: -205.420 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2279.140505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.140505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.890751 (E_RNA) where: Base-Base interactions energy: -1534.320 where: short stacking energy: -664.312 Base-Backbone interact. energy: -0.751 local terms energy: -744.819577 where: bonds (distance) C4'-P energy: -124.497 bonds (distance) P-C4' energy: -158.157 flat angles C4'-P-C4' energy: -177.407 flat angles P-C4'-P energy: -102.512 tors. eta vs tors. theta energy: -182.247 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2103.552211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.552211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.503736 (E_RNA) where: Base-Base interactions energy: -1421.765 where: short stacking energy: -620.751 Base-Backbone interact. energy: -1.507 local terms energy: -681.231826 where: bonds (distance) C4'-P energy: -125.663 bonds (distance) P-C4' energy: -133.645 flat angles C4'-P-C4' energy: -165.959 flat angles P-C4'-P energy: -106.324 tors. eta vs tors. theta energy: -149.640 Dist. restrs. and SS energy: 0.952 (S_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: 351 Temperature: 1.250000 Total energy: -1997.094363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.094363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.280415 (E_RNA) where: Base-Base interactions energy: -1380.911 where: short stacking energy: -578.447 Base-Backbone interact. energy: 0.145 local terms energy: -617.514527 where: bonds (distance) C4'-P energy: -147.179 bonds (distance) P-C4' energy: -140.523 flat angles C4'-P-C4' energy: -134.449 flat angles P-C4'-P energy: -85.742 tors. eta vs tors. theta energy: -109.622 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1615.797811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.797811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.594672 (E_RNA) where: Base-Base interactions energy: -1057.440 where: short stacking energy: -469.862 Base-Backbone interact. energy: 2.284 local terms energy: -561.438771 where: bonds (distance) C4'-P energy: -128.572 bonds (distance) P-C4' energy: -127.774 flat angles C4'-P-C4' energy: -127.206 flat angles P-C4'-P energy: -79.866 tors. eta vs tors. theta energy: -98.022 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1280.623799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.623799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.508508 (E_RNA) where: Base-Base interactions energy: -766.793 where: short stacking energy: -370.021 Base-Backbone interact. energy: 0.778 local terms energy: -515.493034 where: bonds (distance) C4'-P energy: -119.558 bonds (distance) P-C4' energy: -138.521 flat angles C4'-P-C4' energy: -150.308 flat angles P-C4'-P energy: -77.384 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -3056.575778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.575778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.973361 (E_RNA) where: Base-Base interactions energy: -2129.709 where: short stacking energy: -879.375 Base-Backbone interact. energy: -6.044 local terms energy: -921.219635 where: bonds (distance) C4'-P energy: -167.071 bonds (distance) P-C4' energy: -175.728 flat angles C4'-P-C4' energy: -190.946 flat angles P-C4'-P energy: -141.538 tors. eta vs tors. theta energy: -245.936 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2963.149588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.149588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.421467 (E_RNA) where: Base-Base interactions energy: -2073.773 where: short stacking energy: -866.136 Base-Backbone interact. energy: -3.939 local terms energy: -885.709901 where: bonds (distance) C4'-P energy: -169.951 bonds (distance) P-C4' energy: -169.771 flat angles C4'-P-C4' energy: -172.278 flat angles P-C4'-P energy: -122.805 tors. eta vs tors. theta energy: -250.904 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2808.471809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.471809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.130882 (E_RNA) where: Base-Base interactions energy: -1953.332 where: short stacking energy: -831.873 Base-Backbone interact. energy: -2.503 local terms energy: -853.296186 where: bonds (distance) C4'-P energy: -158.600 bonds (distance) P-C4' energy: -174.018 flat angles C4'-P-C4' energy: -176.002 flat angles P-C4'-P energy: -117.898 tors. eta vs tors. theta energy: -226.778 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2687.645479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.645479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.304169 (E_RNA) where: Base-Base interactions energy: -1866.460 where: short stacking energy: -828.318 Base-Backbone interact. energy: -2.650 local terms energy: -819.194253 where: bonds (distance) C4'-P energy: -155.268 bonds (distance) P-C4' energy: -155.256 flat angles C4'-P-C4' energy: -174.757 flat angles P-C4'-P energy: -115.548 tors. eta vs tors. theta energy: -218.365 Dist. restrs. and SS energy: 0.659 (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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2563.854938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.854938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.357760 (E_RNA) where: Base-Base interactions energy: -1758.167 where: short stacking energy: -779.643 Base-Backbone interact. energy: -4.667 local terms energy: -802.523656 where: bonds (distance) C4'-P energy: -132.738 bonds (distance) P-C4' energy: -157.983 flat angles C4'-P-C4' energy: -194.328 flat angles P-C4'-P energy: -98.331 tors. eta vs tors. theta energy: -219.143 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2304.713350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.713350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.517186 (E_RNA) where: Base-Base interactions energy: -1554.684 where: short stacking energy: -716.494 Base-Backbone interact. energy: -2.396 local terms energy: -748.436990 where: bonds (distance) C4'-P energy: -131.741 bonds (distance) P-C4' energy: -150.159 flat angles C4'-P-C4' energy: -161.272 flat angles P-C4'-P energy: -100.116 tors. eta vs tors. theta energy: -205.149 Dist. restrs. and SS energy: 0.804 (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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2118.978577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.978577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.982162 (E_RNA) where: Base-Base interactions energy: -1405.413 where: short stacking energy: -618.502 Base-Backbone interact. energy: -2.420 local terms energy: -712.149327 where: bonds (distance) C4'-P energy: -142.553 bonds (distance) P-C4' energy: -160.757 flat angles C4'-P-C4' energy: -152.901 flat angles P-C4'-P energy: -106.431 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1940.288490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.288490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.737150 (E_RNA) where: Base-Base interactions energy: -1305.487 where: short stacking energy: -590.812 Base-Backbone interact. energy: -2.145 local terms energy: -633.105016 where: bonds (distance) C4'-P energy: -146.639 bonds (distance) P-C4' energy: -113.995 flat angles C4'-P-C4' energy: -138.764 flat angles P-C4'-P energy: -78.908 tors. eta vs tors. theta energy: -154.800 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1631.445251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.445251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.372170 (E_RNA) where: Base-Base interactions energy: -1072.620 where: short stacking energy: -460.688 Base-Backbone interact. energy: 5.104 local terms energy: -564.855866 where: bonds (distance) C4'-P energy: -120.408 bonds (distance) P-C4' energy: -140.963 flat angles C4'-P-C4' energy: -137.104 flat angles P-C4'-P energy: -86.400 tors. eta vs tors. theta energy: -79.981 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1326.358491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.358491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.305823 (E_RNA) where: Base-Base interactions energy: -795.432 where: short stacking energy: -361.416 Base-Backbone interact. energy: 3.204 local terms energy: -539.077612 where: bonds (distance) C4'-P energy: -135.948 bonds (distance) P-C4' energy: -139.617 flat angles C4'-P-C4' energy: -123.597 flat angles P-C4'-P energy: -81.194 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -3058.174950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.174950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.715649 (E_RNA) where: Base-Base interactions energy: -2143.715 where: short stacking energy: -909.569 Base-Backbone interact. energy: -0.490 local terms energy: -915.511381 where: bonds (distance) C4'-P energy: -161.584 bonds (distance) P-C4' energy: -166.441 flat angles C4'-P-C4' energy: -193.103 flat angles P-C4'-P energy: -142.575 tors. eta vs tors. theta energy: -251.809 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2954.478730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.478730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.837904 (E_RNA) where: Base-Base interactions energy: -2098.551 where: short stacking energy: -881.266 Base-Backbone interact. energy: -2.860 local terms energy: -853.427439 where: bonds (distance) C4'-P energy: -146.215 bonds (distance) P-C4' energy: -153.946 flat angles C4'-P-C4' energy: -189.473 flat angles P-C4'-P energy: -124.135 tors. eta vs tors. theta energy: -239.658 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2815.062454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.062454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.449155 (E_RNA) where: Base-Base interactions energy: -1983.211 where: short stacking energy: -819.098 Base-Backbone interact. energy: -3.504 local terms energy: -828.733296 where: bonds (distance) C4'-P energy: -139.362 bonds (distance) P-C4' energy: -158.726 flat angles C4'-P-C4' energy: -184.606 flat angles P-C4'-P energy: -109.913 tors. eta vs tors. theta energy: -236.127 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2675.490765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.490765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.089828 (E_RNA) where: Base-Base interactions energy: -1832.100 where: short stacking energy: -799.437 Base-Backbone interact. energy: -1.316 local terms energy: -842.673684 where: bonds (distance) C4'-P energy: -152.281 bonds (distance) P-C4' energy: -168.853 flat angles C4'-P-C4' energy: -175.139 flat angles P-C4'-P energy: -117.487 tors. eta vs tors. theta energy: -228.915 Dist. restrs. and SS energy: 0.599 (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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2462.697741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.697741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.292287 (E_RNA) where: Base-Base interactions energy: -1693.419 where: short stacking energy: -773.166 Base-Backbone interact. energy: -0.595 local terms energy: -769.278363 where: bonds (distance) C4'-P energy: -148.405 bonds (distance) P-C4' energy: -134.808 flat angles C4'-P-C4' energy: -167.216 flat angles P-C4'-P energy: -104.413 tors. eta vs tors. theta energy: -214.436 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2208.720158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.720158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.636748 (E_RNA) where: Base-Base interactions energy: -1497.263 where: short stacking energy: -681.735 Base-Backbone interact. energy: 1.142 local terms energy: -714.515553 where: bonds (distance) C4'-P energy: -143.810 bonds (distance) P-C4' energy: -151.402 flat angles C4'-P-C4' energy: -157.218 flat angles P-C4'-P energy: -92.428 tors. eta vs tors. theta energy: -169.657 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2127.831320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.831320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.791609 (E_RNA) where: Base-Base interactions energy: -1463.281 where: short stacking energy: -635.549 Base-Backbone interact. energy: -2.014 local terms energy: -664.496588 where: bonds (distance) C4'-P energy: -124.135 bonds (distance) P-C4' energy: -125.050 flat angles C4'-P-C4' energy: -153.443 flat angles P-C4'-P energy: -104.069 tors. eta vs tors. theta energy: -157.798 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1978.014767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.014767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.863324 (E_RNA) where: Base-Base interactions energy: -1351.966 where: short stacking energy: -601.361 Base-Backbone interact. energy: 7.710 local terms energy: -634.607499 where: bonds (distance) C4'-P energy: -104.751 bonds (distance) P-C4' energy: -143.404 flat angles C4'-P-C4' energy: -144.957 flat angles P-C4'-P energy: -94.880 tors. eta vs tors. theta energy: -146.615 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1673.469984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.469984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.180911 (E_RNA) where: Base-Base interactions energy: -1086.484 where: short stacking energy: -504.987 Base-Backbone interact. energy: 2.469 local terms energy: -590.165335 where: bonds (distance) C4'-P energy: -126.610 bonds (distance) P-C4' energy: -134.086 flat angles C4'-P-C4' energy: -149.831 flat angles P-C4'-P energy: -87.649 tors. eta vs tors. theta energy: -91.989 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1231.348444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.348444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.837113 (E_RNA) where: Base-Base interactions energy: -721.495 where: short stacking energy: -365.293 Base-Backbone interact. energy: 1.168 local terms energy: -513.509638 where: bonds (distance) C4'-P energy: -126.591 bonds (distance) P-C4' energy: -144.271 flat angles C4'-P-C4' energy: -127.794 flat angles P-C4'-P energy: -70.323 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -3083.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.081752 (E_RNA) where: Base-Base interactions energy: -2179.520 where: short stacking energy: -899.544 Base-Backbone interact. energy: -1.350 local terms energy: -903.211661 where: bonds (distance) C4'-P energy: -162.890 bonds (distance) P-C4' energy: -173.356 flat angles C4'-P-C4' energy: -188.284 flat angles P-C4'-P energy: -142.904 tors. eta vs tors. theta energy: -235.779 Dist. restrs. and SS energy: 0.250 (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: 354 Temperature: 0.950000 Total energy: -2996.009306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.009306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.457705 (E_RNA) where: Base-Base interactions energy: -2098.428 where: short stacking energy: -870.223 Base-Backbone interact. energy: -5.020 local terms energy: -893.009568 where: bonds (distance) C4'-P energy: -156.835 bonds (distance) P-C4' energy: -176.735 flat angles C4'-P-C4' energy: -185.315 flat angles P-C4'-P energy: -128.556 tors. eta vs tors. theta energy: -245.569 Dist. restrs. and SS energy: 0.448 (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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2829.607211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.607211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.121376 (E_RNA) where: Base-Base interactions energy: -1955.838 where: short stacking energy: -829.432 Base-Backbone interact. energy: 3.506 local terms energy: -877.789096 where: bonds (distance) C4'-P energy: -155.314 bonds (distance) P-C4' energy: -175.315 flat angles C4'-P-C4' energy: -179.179 flat angles P-C4'-P energy: -133.177 tors. eta vs tors. theta energy: -234.803 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2668.794313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.794313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.231113 (E_RNA) where: Base-Base interactions energy: -1842.944 where: short stacking energy: -779.524 Base-Backbone interact. energy: -0.170 local terms energy: -826.116831 where: bonds (distance) C4'-P energy: -133.150 bonds (distance) P-C4' energy: -149.696 flat angles C4'-P-C4' energy: -187.246 flat angles P-C4'-P energy: -124.680 tors. eta vs tors. theta energy: -231.345 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2511.012140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.012140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.592649 (E_RNA) where: Base-Base interactions energy: -1730.533 where: short stacking energy: -749.240 Base-Backbone interact. energy: -1.809 local terms energy: -779.251393 where: bonds (distance) C4'-P energy: -139.316 bonds (distance) P-C4' energy: -148.832 flat angles C4'-P-C4' energy: -178.000 flat angles P-C4'-P energy: -99.013 tors. eta vs tors. theta energy: -214.091 Dist. restrs. and SS energy: 0.581 (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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2250.256588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.554986 (E_RNA) where: Base-Base interactions energy: -1496.913 where: short stacking energy: -657.306 Base-Backbone interact. energy: -2.188 local terms energy: -751.453746 where: bonds (distance) C4'-P energy: -153.913 bonds (distance) P-C4' energy: -144.781 flat angles C4'-P-C4' energy: -163.059 flat angles P-C4'-P energy: -108.892 tors. eta vs tors. theta energy: -180.809 Dist. restrs. and SS energy: 0.298 (S_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: 354 Temperature: 1.200000 Total energy: -2119.588161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.588161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.256060 (E_RNA) where: Base-Base interactions energy: -1447.652 where: short stacking energy: -639.869 Base-Backbone interact. energy: -0.000 local terms energy: -673.603617 where: bonds (distance) C4'-P energy: -127.269 bonds (distance) P-C4' energy: -162.221 flat angles C4'-P-C4' energy: -149.911 flat angles P-C4'-P energy: -69.322 tors. eta vs tors. theta energy: -164.881 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1958.992625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.992625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.239409 (E_RNA) where: Base-Base interactions energy: -1325.235 where: short stacking energy: -597.219 Base-Backbone interact. energy: 4.123 local terms energy: -638.126938 where: bonds (distance) C4'-P energy: -137.046 bonds (distance) P-C4' energy: -139.855 flat angles C4'-P-C4' energy: -147.800 flat angles P-C4'-P energy: -80.798 tors. eta vs tors. theta energy: -132.629 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1642.364098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.364098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.783611 (E_RNA) where: Base-Base interactions energy: -1028.963 where: short stacking energy: -469.259 Base-Backbone interact. energy: -1.776 local terms energy: -612.044532 where: bonds (distance) C4'-P energy: -144.221 bonds (distance) P-C4' energy: -158.313 flat angles C4'-P-C4' energy: -146.275 flat angles P-C4'-P energy: -74.750 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1235.675189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.675189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.564115 (E_RNA) where: Base-Base interactions energy: -758.649 where: short stacking energy: -389.872 Base-Backbone interact. energy: 5.766 local terms energy: -484.681411 where: bonds (distance) C4'-P energy: -131.519 bonds (distance) P-C4' energy: -133.117 flat angles C4'-P-C4' energy: -123.600 flat angles P-C4'-P energy: -73.984 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -3075.290154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.290154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.433587 (E_RNA) where: Base-Base interactions energy: -2167.030 where: short stacking energy: -914.438 Base-Backbone interact. energy: -5.223 local terms energy: -903.180865 where: bonds (distance) C4'-P energy: -176.400 bonds (distance) P-C4' energy: -152.380 flat angles C4'-P-C4' energy: -190.032 flat angles P-C4'-P energy: -121.673 tors. eta vs tors. theta energy: -262.696 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2914.095192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.095192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.466427 (E_RNA) where: Base-Base interactions energy: -2083.229 where: short stacking energy: -847.406 Base-Backbone interact. energy: -1.552 local terms energy: -829.684737 where: bonds (distance) C4'-P energy: -155.393 bonds (distance) P-C4' energy: -160.235 flat angles C4'-P-C4' energy: -170.957 flat angles P-C4'-P energy: -106.460 tors. eta vs tors. theta energy: -236.641 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2810.528939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.528939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.433146 (E_RNA) where: Base-Base interactions energy: -1977.407 where: short stacking energy: -859.582 Base-Backbone interact. energy: -4.128 local terms energy: -829.898569 where: bonds (distance) C4'-P energy: -136.226 bonds (distance) P-C4' energy: -155.445 flat angles C4'-P-C4' energy: -179.304 flat angles P-C4'-P energy: -116.115 tors. eta vs tors. theta energy: -242.809 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2669.783283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.783283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.096779 (E_RNA) where: Base-Base interactions energy: -1845.831 where: short stacking energy: -776.223 Base-Backbone interact. energy: -1.968 local terms energy: -822.298268 where: bonds (distance) C4'-P energy: -150.829 bonds (distance) P-C4' energy: -159.576 flat angles C4'-P-C4' energy: -172.862 flat angles P-C4'-P energy: -112.073 tors. eta vs tors. theta energy: -226.958 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2493.224613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.224613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.619908 (E_RNA) where: Base-Base interactions energy: -1739.080 where: short stacking energy: -757.546 Base-Backbone interact. energy: 0.162 local terms energy: -754.701566 where: bonds (distance) C4'-P energy: -130.535 bonds (distance) P-C4' energy: -143.459 flat angles C4'-P-C4' energy: -169.722 flat angles P-C4'-P energy: -98.456 tors. eta vs tors. theta energy: -212.529 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2272.758437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.758437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.309267 (E_RNA) where: Base-Base interactions energy: -1536.420 where: short stacking energy: -683.878 Base-Backbone interact. energy: 3.501 local terms energy: -740.390332 where: bonds (distance) C4'-P energy: -116.003 bonds (distance) P-C4' energy: -139.464 flat angles C4'-P-C4' energy: -185.581 flat angles P-C4'-P energy: -121.500 tors. eta vs tors. theta energy: -177.843 Dist. restrs. and SS energy: 0.551 (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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2083.926435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.926435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.159959 (E_RNA) where: Base-Base interactions energy: -1406.568 where: short stacking energy: -618.750 Base-Backbone interact. energy: -2.739 local terms energy: -677.852689 where: bonds (distance) C4'-P energy: -130.747 bonds (distance) P-C4' energy: -141.451 flat angles C4'-P-C4' energy: -173.930 flat angles P-C4'-P energy: -88.774 tors. eta vs tors. theta energy: -142.950 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1937.396487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.396487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.546190 (E_RNA) where: Base-Base interactions energy: -1287.232 where: short stacking energy: -544.014 Base-Backbone interact. energy: 1.944 local terms energy: -653.257736 where: bonds (distance) C4'-P energy: -147.210 bonds (distance) P-C4' energy: -139.410 flat angles C4'-P-C4' energy: -145.146 flat angles P-C4'-P energy: -99.312 tors. eta vs tors. theta energy: -122.181 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1728.929743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.929743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.849417 (E_RNA) where: Base-Base interactions energy: -1172.556 where: short stacking energy: -516.005 Base-Backbone interact. energy: 2.666 local terms energy: -559.959008 where: bonds (distance) C4'-P energy: -115.688 bonds (distance) P-C4' energy: -136.204 flat angles C4'-P-C4' energy: -130.387 flat angles P-C4'-P energy: -86.622 tors. eta vs tors. theta energy: -91.058 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1260.235550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.235550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.114692 (E_RNA) where: Base-Base interactions energy: -773.313 where: short stacking energy: -406.156 Base-Backbone interact. energy: 0.653 local terms energy: -488.454956 where: bonds (distance) C4'-P energy: -127.013 bonds (distance) P-C4' energy: -126.805 flat angles C4'-P-C4' energy: -119.787 flat angles P-C4'-P energy: -76.604 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -3092.891127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.891127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.046819 (E_RNA) where: Base-Base interactions energy: -2194.324 where: short stacking energy: -925.821 Base-Backbone interact. energy: -3.623 local terms energy: -895.099929 where: bonds (distance) C4'-P energy: -164.451 bonds (distance) P-C4' energy: -166.266 flat angles C4'-P-C4' energy: -195.670 flat angles P-C4'-P energy: -115.521 tors. eta vs tors. theta energy: -253.192 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2921.871340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.871340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.948362 (E_RNA) where: Base-Base interactions energy: -2072.937 where: short stacking energy: -858.499 Base-Backbone interact. energy: -1.105 local terms energy: -847.906455 where: bonds (distance) C4'-P energy: -156.702 bonds (distance) P-C4' energy: -151.842 flat angles C4'-P-C4' energy: -186.830 flat angles P-C4'-P energy: -120.029 tors. eta vs tors. theta energy: -232.503 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2888.117417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.117417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.714348 (E_RNA) where: Base-Base interactions energy: -2000.732 where: short stacking energy: -844.064 Base-Backbone interact. energy: -2.887 local terms energy: -885.095326 where: bonds (distance) C4'-P energy: -156.967 bonds (distance) P-C4' energy: -168.436 flat angles C4'-P-C4' energy: -188.767 flat angles P-C4'-P energy: -124.458 tors. eta vs tors. theta energy: -246.467 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2662.984025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.984025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.181094 (E_RNA) where: Base-Base interactions energy: -1856.743 where: short stacking energy: -825.008 Base-Backbone interact. energy: -3.023 local terms energy: -803.414982 where: bonds (distance) C4'-P energy: -135.772 bonds (distance) P-C4' energy: -144.650 flat angles C4'-P-C4' energy: -171.575 flat angles P-C4'-P energy: -117.417 tors. eta vs tors. theta energy: -234.001 Dist. restrs. and SS energy: 0.197 (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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2535.750281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.750281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.331470 (E_RNA) where: Base-Base interactions energy: -1708.077 where: short stacking energy: -749.970 Base-Backbone interact. energy: -2.258 local terms energy: -825.996709 where: bonds (distance) C4'-P energy: -153.245 bonds (distance) P-C4' energy: -164.345 flat angles C4'-P-C4' energy: -165.067 flat angles P-C4'-P energy: -132.440 tors. eta vs tors. theta energy: -210.899 Dist. restrs. and SS energy: 0.581 (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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2272.000208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.000208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.554649 (E_RNA) where: Base-Base interactions energy: -1560.903 where: short stacking energy: -679.594 Base-Backbone interact. energy: -1.393 local terms energy: -710.259450 where: bonds (distance) C4'-P energy: -126.729 bonds (distance) P-C4' energy: -137.001 flat angles C4'-P-C4' energy: -157.207 flat angles P-C4'-P energy: -101.880 tors. eta vs tors. theta energy: -187.443 Dist. restrs. and SS energy: 0.554 (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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2120.027310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.027310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.332421 (E_RNA) where: Base-Base interactions energy: -1426.081 where: short stacking energy: -617.575 Base-Backbone interact. energy: 5.938 local terms energy: -701.189132 where: bonds (distance) C4'-P energy: -132.371 bonds (distance) P-C4' energy: -166.907 flat angles C4'-P-C4' energy: -150.566 flat angles P-C4'-P energy: -92.853 tors. eta vs tors. theta energy: -158.491 Dist. restrs. and SS energy: 1.305 (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: 356 Temperature: 1.250000 Total energy: -2007.646631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.646631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.866514 (E_RNA) where: Base-Base interactions energy: -1387.894 where: short stacking energy: -605.441 Base-Backbone interact. energy: -5.395 local terms energy: -615.577719 where: bonds (distance) C4'-P energy: -127.732 bonds (distance) P-C4' energy: -123.018 flat angles C4'-P-C4' energy: -137.795 flat angles P-C4'-P energy: -84.930 tors. eta vs tors. theta energy: -142.103 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1724.672837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.672837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.379398 (E_RNA) where: Base-Base interactions energy: -1124.226 where: short stacking energy: -504.568 Base-Backbone interact. energy: -2.624 local terms energy: -598.529176 where: bonds (distance) C4'-P energy: -130.847 bonds (distance) P-C4' energy: -128.889 flat angles C4'-P-C4' energy: -138.229 flat angles P-C4'-P energy: -97.102 tors. eta vs tors. theta energy: -103.462 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1362.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.289415 (E_RNA) where: Base-Base interactions energy: -845.858 where: short stacking energy: -390.591 Base-Backbone interact. energy: 4.912 local terms energy: -522.343626 where: bonds (distance) C4'-P energy: -120.017 bonds (distance) P-C4' energy: -131.081 flat angles C4'-P-C4' energy: -125.006 flat angles P-C4'-P energy: -85.731 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: 1.032 (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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -3061.227841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.227841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.532062 (E_RNA) where: Base-Base interactions energy: -2173.772 where: short stacking energy: -875.667 Base-Backbone interact. energy: -4.341 local terms energy: -883.419180 where: bonds (distance) C4'-P energy: -169.956 bonds (distance) P-C4' energy: -160.982 flat angles C4'-P-C4' energy: -185.677 flat angles P-C4'-P energy: -127.605 tors. eta vs tors. theta energy: -239.199 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2940.006207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.006207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.420895 (E_RNA) where: Base-Base interactions energy: -2093.130 where: short stacking energy: -851.507 Base-Backbone interact. energy: -2.729 local terms energy: -844.561894 where: bonds (distance) C4'-P energy: -157.064 bonds (distance) P-C4' energy: -153.009 flat angles C4'-P-C4' energy: -172.793 flat angles P-C4'-P energy: -124.664 tors. eta vs tors. theta energy: -237.033 Dist. restrs. and SS energy: 0.415 (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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2885.729444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.729444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.980366 (E_RNA) where: Base-Base interactions energy: -2001.288 where: short stacking energy: -859.766 Base-Backbone interact. energy: -5.715 local terms energy: -878.977302 where: bonds (distance) C4'-P energy: -152.584 bonds (distance) P-C4' energy: -178.838 flat angles C4'-P-C4' energy: -181.200 flat angles P-C4'-P energy: -116.755 tors. eta vs tors. theta energy: -249.601 Dist. restrs. and SS energy: 0.251 (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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2667.989948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.989948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.381160 (E_RNA) where: Base-Base interactions energy: -1854.318 where: short stacking energy: -817.165 Base-Backbone interact. energy: 1.463 local terms energy: -815.525758 where: bonds (distance) C4'-P energy: -161.940 bonds (distance) P-C4' energy: -146.869 flat angles C4'-P-C4' energy: -159.841 flat angles P-C4'-P energy: -121.389 tors. eta vs tors. theta energy: -225.486 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2500.630618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.630618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.403305 (E_RNA) where: Base-Base interactions energy: -1676.228 where: short stacking energy: -731.401 Base-Backbone interact. energy: -3.331 local terms energy: -821.844673 where: bonds (distance) C4'-P energy: -165.757 bonds (distance) P-C4' energy: -158.595 flat angles C4'-P-C4' energy: -178.282 flat angles P-C4'-P energy: -111.561 tors. eta vs tors. theta energy: -207.649 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2313.446717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.446717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.413663 (E_RNA) where: Base-Base interactions energy: -1570.436 where: short stacking energy: -679.880 Base-Backbone interact. energy: -0.477 local terms energy: -743.500265 where: bonds (distance) C4'-P energy: -155.775 bonds (distance) P-C4' energy: -149.554 flat angles C4'-P-C4' energy: -156.489 flat angles P-C4'-P energy: -105.330 tors. eta vs tors. theta energy: -176.353 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2102.907342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.907342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.535653 (E_RNA) where: Base-Base interactions energy: -1439.721 where: short stacking energy: -652.067 Base-Backbone interact. energy: -5.455 local terms energy: -658.359047 where: bonds (distance) C4'-P energy: -126.902 bonds (distance) P-C4' energy: -141.102 flat angles C4'-P-C4' energy: -151.976 flat angles P-C4'-P energy: -80.506 tors. eta vs tors. theta energy: -157.874 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2012.599272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.599272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.236879 (E_RNA) where: Base-Base interactions energy: -1372.316 where: short stacking energy: -598.202 Base-Backbone interact. energy: 9.491 local terms energy: -650.411307 where: bonds (distance) C4'-P energy: -146.203 bonds (distance) P-C4' energy: -135.601 flat angles C4'-P-C4' energy: -148.990 flat angles P-C4'-P energy: -79.905 tors. eta vs tors. theta energy: -139.712 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1847.374319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.374319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.996392 (E_RNA) where: Base-Base interactions energy: -1208.489 where: short stacking energy: -541.558 Base-Backbone interact. energy: -1.844 local terms energy: -637.663380 where: bonds (distance) C4'-P energy: -129.980 bonds (distance) P-C4' energy: -143.034 flat angles C4'-P-C4' energy: -138.337 flat angles P-C4'-P energy: -97.685 tors. eta vs tors. theta energy: -128.629 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1394.949427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.949427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.883684 (E_RNA) where: Base-Base interactions energy: -904.234 where: short stacking energy: -414.245 Base-Backbone interact. energy: 0.012 local terms energy: -491.661496 where: bonds (distance) C4'-P energy: -137.340 bonds (distance) P-C4' energy: -113.833 flat angles C4'-P-C4' energy: -127.629 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -3068.436210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.436210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.813455 (E_RNA) where: Base-Base interactions energy: -2199.267 where: short stacking energy: -879.079 Base-Backbone interact. energy: -4.536 local terms energy: -865.010615 where: bonds (distance) C4'-P energy: -163.901 bonds (distance) P-C4' energy: -162.980 flat angles C4'-P-C4' energy: -185.078 flat angles P-C4'-P energy: -110.571 tors. eta vs tors. theta energy: -242.480 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2963.040571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.040571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.629043 (E_RNA) where: Base-Base interactions energy: -2077.756 where: short stacking energy: -864.108 Base-Backbone interact. energy: -4.139 local terms energy: -881.734271 where: bonds (distance) C4'-P energy: -161.235 bonds (distance) P-C4' energy: -173.284 flat angles C4'-P-C4' energy: -180.147 flat angles P-C4'-P energy: -124.774 tors. eta vs tors. theta energy: -242.295 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2898.251980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.251980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.752094 (E_RNA) where: Base-Base interactions energy: -2026.584 where: short stacking energy: -843.931 Base-Backbone interact. energy: -3.858 local terms energy: -868.309962 where: bonds (distance) C4'-P energy: -175.064 bonds (distance) P-C4' energy: -146.051 flat angles C4'-P-C4' energy: -187.532 flat angles P-C4'-P energy: -113.336 tors. eta vs tors. theta energy: -246.327 Dist. restrs. and SS energy: 0.500 (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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2607.722183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.722183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.209733 (E_RNA) where: Base-Base interactions energy: -1800.564 where: short stacking energy: -797.336 Base-Backbone interact. energy: -3.074 local terms energy: -804.572274 where: bonds (distance) C4'-P energy: -138.100 bonds (distance) P-C4' energy: -166.191 flat angles C4'-P-C4' energy: -175.117 flat angles P-C4'-P energy: -117.410 tors. eta vs tors. theta energy: -207.756 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2508.715997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.715997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.255314 (E_RNA) where: Base-Base interactions energy: -1756.088 where: short stacking energy: -753.597 Base-Backbone interact. energy: -3.113 local terms energy: -750.054134 where: bonds (distance) C4'-P energy: -125.621 bonds (distance) P-C4' energy: -154.887 flat angles C4'-P-C4' energy: -157.722 flat angles P-C4'-P energy: -101.838 tors. eta vs tors. theta energy: -209.986 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2257.578154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.578154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.303499 (E_RNA) where: Base-Base interactions energy: -1528.752 where: short stacking energy: -654.747 Base-Backbone interact. energy: -1.060 local terms energy: -728.491993 where: bonds (distance) C4'-P energy: -143.893 bonds (distance) P-C4' energy: -155.512 flat angles C4'-P-C4' energy: -166.504 flat angles P-C4'-P energy: -92.076 tors. eta vs tors. theta energy: -170.507 Dist. restrs. and SS energy: 0.725 (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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2060.311639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.311639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.287622 (E_RNA) where: Base-Base interactions energy: -1407.248 where: short stacking energy: -601.961 Base-Backbone interact. energy: 1.741 local terms energy: -655.780629 where: bonds (distance) C4'-P energy: -130.928 bonds (distance) P-C4' energy: -133.246 flat angles C4'-P-C4' energy: -151.056 flat angles P-C4'-P energy: -103.009 tors. eta vs tors. theta energy: -137.541 Dist. restrs. and SS energy: 0.976 (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: 358 Temperature: 1.250000 Total energy: -2032.132212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.132212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.976422 (E_RNA) where: Base-Base interactions energy: -1359.447 where: short stacking energy: -599.575 Base-Backbone interact. energy: -3.447 local terms energy: -670.082153 where: bonds (distance) C4'-P energy: -143.148 bonds (distance) P-C4' energy: -138.578 flat angles C4'-P-C4' energy: -138.043 flat angles P-C4'-P energy: -96.572 tors. eta vs tors. theta energy: -153.742 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1783.962470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.962470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.713190 (E_RNA) where: Base-Base interactions energy: -1178.819 where: short stacking energy: -523.960 Base-Backbone interact. energy: -0.781 local terms energy: -605.113165 where: bonds (distance) C4'-P energy: -132.290 bonds (distance) P-C4' energy: -137.628 flat angles C4'-P-C4' energy: -137.542 flat angles P-C4'-P energy: -79.975 tors. eta vs tors. theta energy: -117.678 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1352.947680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.947680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.381790 (E_RNA) where: Base-Base interactions energy: -852.929 where: short stacking energy: -387.790 Base-Backbone interact. energy: -0.286 local terms energy: -500.167038 where: bonds (distance) C4'-P energy: -128.060 bonds (distance) P-C4' energy: -116.950 flat angles C4'-P-C4' energy: -130.327 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -3063.000930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.000930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.260937 (E_RNA) where: Base-Base interactions energy: -2188.238 where: short stacking energy: -882.332 Base-Backbone interact. energy: -6.193 local terms energy: -868.829068 where: bonds (distance) C4'-P energy: -160.191 bonds (distance) P-C4' energy: -165.671 flat angles C4'-P-C4' energy: -177.153 flat angles P-C4'-P energy: -125.640 tors. eta vs tors. theta energy: -240.174 Dist. restrs. and SS energy: 0.260 (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: 359 Temperature: 0.950000 Total energy: -2935.094180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.094180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.917846 (E_RNA) where: Base-Base interactions energy: -2086.231 where: short stacking energy: -861.049 Base-Backbone interact. energy: -4.999 local terms energy: -844.687674 where: bonds (distance) C4'-P energy: -149.154 bonds (distance) P-C4' energy: -162.033 flat angles C4'-P-C4' energy: -173.262 flat angles P-C4'-P energy: -127.845 tors. eta vs tors. theta energy: -232.393 Dist. restrs. and SS energy: 0.824 (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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2895.154118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.154118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.412122 (E_RNA) where: Base-Base interactions energy: -1993.704 where: short stacking energy: -857.438 Base-Backbone interact. energy: -5.017 local terms energy: -896.691261 where: bonds (distance) C4'-P energy: -157.078 bonds (distance) P-C4' energy: -163.614 flat angles C4'-P-C4' energy: -191.226 flat angles P-C4'-P energy: -125.849 tors. eta vs tors. theta energy: -258.924 Dist. restrs. and SS energy: 0.258 (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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2667.741205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.741205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.110765 (E_RNA) where: Base-Base interactions energy: -1826.606 where: short stacking energy: -793.819 Base-Backbone interact. energy: -2.339 local terms energy: -839.165727 where: bonds (distance) C4'-P energy: -147.179 bonds (distance) P-C4' energy: -162.087 flat angles C4'-P-C4' energy: -182.551 flat angles P-C4'-P energy: -120.966 tors. eta vs tors. theta energy: -226.382 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2516.116801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.116801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.330623 (E_RNA) where: Base-Base interactions energy: -1754.637 where: short stacking energy: -763.321 Base-Backbone interact. energy: -3.121 local terms energy: -759.572659 where: bonds (distance) C4'-P energy: -137.798 bonds (distance) P-C4' energy: -138.936 flat angles C4'-P-C4' energy: -155.736 flat angles P-C4'-P energy: -99.974 tors. eta vs tors. theta energy: -227.129 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2309.137178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.137178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.500441 (E_RNA) where: Base-Base interactions energy: -1566.527 where: short stacking energy: -702.126 Base-Backbone interact. energy: 0.724 local terms energy: -743.697882 where: bonds (distance) C4'-P energy: -154.460 bonds (distance) P-C4' energy: -143.947 flat angles C4'-P-C4' energy: -165.803 flat angles P-C4'-P energy: -98.856 tors. eta vs tors. theta energy: -180.631 Dist. restrs. and SS energy: 0.363 (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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2062.416848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.416848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.275968 (E_RNA) where: Base-Base interactions energy: -1383.625 where: short stacking energy: -594.166 Base-Backbone interact. energy: -0.928 local terms energy: -678.722590 where: bonds (distance) C4'-P energy: -154.806 bonds (distance) P-C4' energy: -132.579 flat angles C4'-P-C4' energy: -164.478 flat angles P-C4'-P energy: -95.172 tors. eta vs tors. theta energy: -131.687 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1983.002950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.002950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.316074 (E_RNA) where: Base-Base interactions energy: -1368.422 where: short stacking energy: -570.004 Base-Backbone interact. energy: 1.261 local terms energy: -616.155125 where: bonds (distance) C4'-P energy: -120.467 bonds (distance) P-C4' energy: -139.787 flat angles C4'-P-C4' energy: -142.965 flat angles P-C4'-P energy: -85.366 tors. eta vs tors. theta energy: -127.571 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1790.841466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.841466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.252697 (E_RNA) where: Base-Base interactions energy: -1165.753 where: short stacking energy: -520.655 Base-Backbone interact. energy: 2.132 local terms energy: -627.631919 where: bonds (distance) C4'-P energy: -141.424 bonds (distance) P-C4' energy: -147.667 flat angles C4'-P-C4' energy: -151.898 flat angles P-C4'-P energy: -85.517 tors. eta vs tors. theta energy: -101.125 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1359.744326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.744326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.816009 (E_RNA) where: Base-Base interactions energy: -851.406 where: short stacking energy: -429.777 Base-Backbone interact. energy: 2.078 local terms energy: -512.488569 where: bonds (distance) C4'-P energy: -128.425 bonds (distance) P-C4' energy: -141.973 flat angles C4'-P-C4' energy: -108.793 flat angles P-C4'-P energy: -69.334 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -3056.764496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.764496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.135414 (E_RNA) where: Base-Base interactions energy: -2161.133 where: short stacking energy: -885.571 Base-Backbone interact. energy: -5.563 local terms energy: -890.439904 where: bonds (distance) C4'-P energy: -166.392 bonds (distance) P-C4' energy: -159.683 flat angles C4'-P-C4' energy: -186.211 flat angles P-C4'-P energy: -127.376 tors. eta vs tors. theta energy: -250.777 Dist. restrs. and SS energy: 0.371 (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: 360 Temperature: 0.950000 Total energy: -2964.625106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.625106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.508698 (E_RNA) where: Base-Base interactions energy: -2068.174 where: short stacking energy: -871.983 Base-Backbone interact. energy: -3.501 local terms energy: -893.833296 where: bonds (distance) C4'-P energy: -159.999 bonds (distance) P-C4' energy: -162.486 flat angles C4'-P-C4' energy: -190.909 flat angles P-C4'-P energy: -127.546 tors. eta vs tors. theta energy: -252.893 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2894.988961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.988961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.391005 (E_RNA) where: Base-Base interactions energy: -2031.488 where: short stacking energy: -885.531 Base-Backbone interact. energy: -4.840 local terms energy: -859.063002 where: bonds (distance) C4'-P energy: -143.146 bonds (distance) P-C4' energy: -144.358 flat angles C4'-P-C4' energy: -196.400 flat angles P-C4'-P energy: -132.163 tors. eta vs tors. theta energy: -242.996 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2728.016491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.016491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.384312 (E_RNA) where: Base-Base interactions energy: -1886.141 where: short stacking energy: -814.046 Base-Backbone interact. energy: -4.401 local terms energy: -837.842069 where: bonds (distance) C4'-P energy: -157.045 bonds (distance) P-C4' energy: -153.632 flat angles C4'-P-C4' energy: -166.071 flat angles P-C4'-P energy: -131.931 tors. eta vs tors. theta energy: -229.162 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2619.705193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.705193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.326455 (E_RNA) where: Base-Base interactions energy: -1850.039 where: short stacking energy: -792.326 Base-Backbone interact. energy: 2.540 local terms energy: -773.827358 where: bonds (distance) C4'-P energy: -119.186 bonds (distance) P-C4' energy: -153.796 flat angles C4'-P-C4' energy: -169.415 flat angles P-C4'-P energy: -110.491 tors. eta vs tors. theta energy: -220.939 Dist. restrs. and SS energy: 1.621 (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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2301.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.924072 (E_RNA) where: Base-Base interactions energy: -1579.356 where: short stacking energy: -708.571 Base-Backbone interact. energy: -2.357 local terms energy: -720.211292 where: bonds (distance) C4'-P energy: -132.709 bonds (distance) P-C4' energy: -154.306 flat angles C4'-P-C4' energy: -161.550 flat angles P-C4'-P energy: -100.177 tors. eta vs tors. theta energy: -171.469 Dist. restrs. and SS energy: 0.358 (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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2065.422753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.422753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.799737 (E_RNA) where: Base-Base interactions energy: -1412.308 where: short stacking energy: -619.081 Base-Backbone interact. energy: -2.423 local terms energy: -652.069120 where: bonds (distance) C4'-P energy: -136.371 bonds (distance) P-C4' energy: -147.579 flat angles C4'-P-C4' energy: -153.404 flat angles P-C4'-P energy: -90.748 tors. eta vs tors. theta energy: -123.967 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1988.909587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.909587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.680351 (E_RNA) where: Base-Base interactions energy: -1387.197 where: short stacking energy: -569.831 Base-Backbone interact. energy: 6.114 local terms energy: -608.597178 where: bonds (distance) C4'-P energy: -126.707 bonds (distance) P-C4' energy: -140.598 flat angles C4'-P-C4' energy: -131.205 flat angles P-C4'-P energy: -97.160 tors. eta vs tors. theta energy: -112.927 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1706.097114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.097114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.362708 (E_RNA) where: Base-Base interactions energy: -1133.338 where: short stacking energy: -500.845 Base-Backbone interact. energy: -0.457 local terms energy: -573.567900 where: bonds (distance) C4'-P energy: -100.321 bonds (distance) P-C4' energy: -138.107 flat angles C4'-P-C4' energy: -151.843 flat angles P-C4'-P energy: -76.793 tors. eta vs tors. theta energy: -106.504 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1380.806589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.806589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.671404 (E_RNA) where: Base-Base interactions energy: -846.618 where: short stacking energy: -380.678 Base-Backbone interact. energy: -1.216 local terms energy: -533.838175 where: bonds (distance) C4'-P energy: -119.454 bonds (distance) P-C4' energy: -122.671 flat angles C4'-P-C4' energy: -137.110 flat angles P-C4'-P energy: -92.010 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -3082.104428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.104428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.783566 (E_RNA) where: Base-Base interactions energy: -2200.561 where: short stacking energy: -912.908 Base-Backbone interact. energy: -3.496 local terms energy: -878.726623 where: bonds (distance) C4'-P energy: -156.117 bonds (distance) P-C4' energy: -163.070 flat angles C4'-P-C4' energy: -180.181 flat angles P-C4'-P energy: -131.140 tors. eta vs tors. theta energy: -248.219 Dist. restrs. and SS energy: 0.679 (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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2960.482940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.482940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.976013 (E_RNA) where: Base-Base interactions energy: -2082.186 where: short stacking energy: -862.094 Base-Backbone interact. energy: 1.374 local terms energy: -880.164044 where: bonds (distance) C4'-P energy: -146.783 bonds (distance) P-C4' energy: -156.255 flat angles C4'-P-C4' energy: -191.319 flat angles P-C4'-P energy: -135.933 tors. eta vs tors. theta energy: -249.874 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2876.245141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.245141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.933262 (E_RNA) where: Base-Base interactions energy: -2037.266 where: short stacking energy: -847.470 Base-Backbone interact. energy: -3.960 local terms energy: -835.706930 where: bonds (distance) C4'-P energy: -151.395 bonds (distance) P-C4' energy: -143.237 flat angles C4'-P-C4' energy: -182.804 flat angles P-C4'-P energy: -115.558 tors. eta vs tors. theta energy: -242.713 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2702.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.421723 (E_RNA) where: Base-Base interactions energy: -1869.442 where: short stacking energy: -827.913 Base-Backbone interact. energy: -1.009 local terms energy: -831.970817 where: bonds (distance) C4'-P energy: -135.174 bonds (distance) P-C4' energy: -162.888 flat angles C4'-P-C4' energy: -180.644 flat angles P-C4'-P energy: -124.547 tors. eta vs tors. theta energy: -228.718 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2575.491330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.491330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.168835 (E_RNA) where: Base-Base interactions energy: -1809.533 where: short stacking energy: -735.298 Base-Backbone interact. energy: -5.046 local terms energy: -762.589622 where: bonds (distance) C4'-P energy: -132.500 bonds (distance) P-C4' energy: -135.964 flat angles C4'-P-C4' energy: -176.745 flat angles P-C4'-P energy: -110.510 tors. eta vs tors. theta energy: -206.871 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2303.602750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.602750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.361456 (E_RNA) where: Base-Base interactions energy: -1586.755 where: short stacking energy: -677.057 Base-Backbone interact. energy: 2.300 local terms energy: -719.906555 where: bonds (distance) C4'-P energy: -129.382 bonds (distance) P-C4' energy: -146.140 flat angles C4'-P-C4' energy: -173.546 flat angles P-C4'-P energy: -95.880 tors. eta vs tors. theta energy: -174.958 Dist. restrs. and SS energy: 0.759 (S_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: 361 Temperature: 1.200000 Total energy: -2110.761236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.761236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.625953 (E_RNA) where: Base-Base interactions energy: -1416.360 where: short stacking energy: -630.258 Base-Backbone interact. energy: -3.168 local terms energy: -692.097703 where: bonds (distance) C4'-P energy: -128.140 bonds (distance) P-C4' energy: -139.521 flat angles C4'-P-C4' energy: -148.779 flat angles P-C4'-P energy: -115.297 tors. eta vs tors. theta energy: -160.360 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1905.144763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.144763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.697012 (E_RNA) where: Base-Base interactions energy: -1270.609 where: short stacking energy: -571.995 Base-Backbone interact. energy: -0.468 local terms energy: -634.620418 where: bonds (distance) C4'-P energy: -129.744 bonds (distance) P-C4' energy: -123.148 flat angles C4'-P-C4' energy: -150.126 flat angles P-C4'-P energy: -104.886 tors. eta vs tors. theta energy: -126.716 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1733.775899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.775899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.075170 (E_RNA) where: Base-Base interactions energy: -1151.119 where: short stacking energy: -510.563 Base-Backbone interact. energy: 2.007 local terms energy: -584.963136 where: bonds (distance) C4'-P energy: -114.932 bonds (distance) P-C4' energy: -148.747 flat angles C4'-P-C4' energy: -150.550 flat angles P-C4'-P energy: -76.957 tors. eta vs tors. theta energy: -93.776 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1340.417852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.417852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.023052 (E_RNA) where: Base-Base interactions energy: -831.469 where: short stacking energy: -382.201 Base-Backbone interact. energy: 1.578 local terms energy: -511.131848 where: bonds (distance) C4'-P energy: -140.017 bonds (distance) P-C4' energy: -120.852 flat angles C4'-P-C4' energy: -124.487 flat angles P-C4'-P energy: -74.504 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -3087.074948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.074948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.326453 (E_RNA) where: Base-Base interactions energy: -2189.491 where: short stacking energy: -888.644 Base-Backbone interact. energy: -2.383 local terms energy: -895.453041 where: bonds (distance) C4'-P energy: -150.677 bonds (distance) P-C4' energy: -166.949 flat angles C4'-P-C4' energy: -190.869 flat angles P-C4'-P energy: -131.769 tors. eta vs tors. theta energy: -255.190 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2951.858862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.858862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.183625 (E_RNA) where: Base-Base interactions energy: -2057.822 where: short stacking energy: -836.790 Base-Backbone interact. energy: -4.020 local terms energy: -890.341432 where: bonds (distance) C4'-P energy: -164.954 bonds (distance) P-C4' energy: -168.701 flat angles C4'-P-C4' energy: -188.411 flat angles P-C4'-P energy: -128.041 tors. eta vs tors. theta energy: -240.234 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2871.236060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.236060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.908290 (E_RNA) where: Base-Base interactions energy: -2006.070 where: short stacking energy: -870.367 Base-Backbone interact. energy: -4.821 local terms energy: -861.017473 where: bonds (distance) C4'-P energy: -155.924 bonds (distance) P-C4' energy: -150.661 flat angles C4'-P-C4' energy: -182.354 flat angles P-C4'-P energy: -121.368 tors. eta vs tors. theta energy: -250.710 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2669.916375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.916375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.454818 (E_RNA) where: Base-Base interactions energy: -1856.095 where: short stacking energy: -803.523 Base-Backbone interact. energy: -5.247 local terms energy: -809.112509 where: bonds (distance) C4'-P energy: -151.255 bonds (distance) P-C4' energy: -153.045 flat angles C4'-P-C4' energy: -172.398 flat angles P-C4'-P energy: -116.512 tors. eta vs tors. theta energy: -215.902 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2540.747325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.747325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.014019 (E_RNA) where: Base-Base interactions energy: -1791.625 where: short stacking energy: -770.852 Base-Backbone interact. energy: -2.315 local terms energy: -749.074132 where: bonds (distance) C4'-P energy: -129.162 bonds (distance) P-C4' energy: -137.942 flat angles C4'-P-C4' energy: -172.858 flat angles P-C4'-P energy: -96.170 tors. eta vs tors. theta energy: -212.943 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2347.017551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.017551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.922024 (E_RNA) where: Base-Base interactions energy: -1601.586 where: short stacking energy: -674.416 Base-Backbone interact. energy: 1.963 local terms energy: -748.299314 where: bonds (distance) C4'-P energy: -137.859 bonds (distance) P-C4' energy: -158.954 flat angles C4'-P-C4' energy: -159.707 flat angles P-C4'-P energy: -108.014 tors. eta vs tors. theta energy: -183.765 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2102.508196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.508196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.101266 (E_RNA) where: Base-Base interactions energy: -1454.898 where: short stacking energy: -650.128 Base-Backbone interact. energy: -1.702 local terms energy: -646.501280 where: bonds (distance) C4'-P energy: -119.762 bonds (distance) P-C4' energy: -133.926 flat angles C4'-P-C4' energy: -161.424 flat angles P-C4'-P energy: -87.259 tors. eta vs tors. theta energy: -144.131 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1906.359086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.359086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.106351 (E_RNA) where: Base-Base interactions energy: -1281.348 where: short stacking energy: -592.679 Base-Backbone interact. energy: 0.730 local terms energy: -626.487616 where: bonds (distance) C4'-P energy: -135.390 bonds (distance) P-C4' energy: -139.787 flat angles C4'-P-C4' energy: -138.492 flat angles P-C4'-P energy: -83.952 tors. eta vs tors. theta energy: -128.867 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1769.327192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.327192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.443371 (E_RNA) where: Base-Base interactions energy: -1165.068 where: short stacking energy: -501.633 Base-Backbone interact. energy: -3.039 local terms energy: -602.335551 where: bonds (distance) C4'-P energy: -125.537 bonds (distance) P-C4' energy: -145.642 flat angles C4'-P-C4' energy: -134.403 flat angles P-C4'-P energy: -82.612 tors. eta vs tors. theta energy: -114.141 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1336.798251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.798251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.879876 (E_RNA) where: Base-Base interactions energy: -834.396 where: short stacking energy: -371.048 Base-Backbone interact. energy: 9.829 local terms energy: -513.313329 where: bonds (distance) C4'-P energy: -128.400 bonds (distance) P-C4' energy: -147.040 flat angles C4'-P-C4' energy: -113.259 flat angles P-C4'-P energy: -91.483 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 1.082 (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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -3069.145957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.145957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.506887 (E_RNA) where: Base-Base interactions energy: -2143.095 where: short stacking energy: -893.537 Base-Backbone interact. energy: -3.876 local terms energy: -922.535859 where: bonds (distance) C4'-P energy: -166.618 bonds (distance) P-C4' energy: -170.846 flat angles C4'-P-C4' energy: -196.722 flat angles P-C4'-P energy: -130.258 tors. eta vs tors. theta energy: -258.091 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2951.948842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.948842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.371184 (E_RNA) where: Base-Base interactions energy: -2097.817 where: short stacking energy: -901.681 Base-Backbone interact. energy: -3.599 local terms energy: -850.955164 where: bonds (distance) C4'-P energy: -155.771 bonds (distance) P-C4' energy: -148.837 flat angles C4'-P-C4' energy: -169.821 flat angles P-C4'-P energy: -122.882 tors. eta vs tors. theta energy: -253.644 Dist. restrs. and SS energy: 0.422 (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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2832.266981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.266981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.223130 (E_RNA) where: Base-Base interactions energy: -1959.313 where: short stacking energy: -862.499 Base-Backbone interact. energy: 0.460 local terms energy: -874.369310 where: bonds (distance) C4'-P energy: -163.500 bonds (distance) P-C4' energy: -147.913 flat angles C4'-P-C4' energy: -184.873 flat angles P-C4'-P energy: -127.407 tors. eta vs tors. theta energy: -250.677 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2697.808094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.808094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.264021 (E_RNA) where: Base-Base interactions energy: -1870.837 where: short stacking energy: -820.006 Base-Backbone interact. energy: -4.604 local terms energy: -822.822766 where: bonds (distance) C4'-P energy: -135.821 bonds (distance) P-C4' energy: -146.887 flat angles C4'-P-C4' energy: -194.761 flat angles P-C4'-P energy: -112.243 tors. eta vs tors. theta energy: -233.110 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2557.849301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.190044 (E_RNA) where: Base-Base interactions energy: -1757.818 where: short stacking energy: -757.784 Base-Backbone interact. energy: -1.154 local terms energy: -800.218177 where: bonds (distance) C4'-P energy: -154.553 bonds (distance) P-C4' energy: -159.964 flat angles C4'-P-C4' energy: -161.094 flat angles P-C4'-P energy: -108.426 tors. eta vs tors. theta energy: -216.181 Dist. restrs. and SS energy: 1.341 (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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2371.915077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.857315 (E_RNA) where: Base-Base interactions energy: -1634.097 where: short stacking energy: -714.505 Base-Backbone interact. energy: -5.126 local terms energy: -733.633448 where: bonds (distance) C4'-P energy: -154.639 bonds (distance) P-C4' energy: -137.284 flat angles C4'-P-C4' energy: -166.630 flat angles P-C4'-P energy: -76.756 tors. eta vs tors. theta energy: -198.324 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2160.248675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.248675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.635635 (E_RNA) where: Base-Base interactions energy: -1502.788 where: short stacking energy: -646.355 Base-Backbone interact. energy: -0.329 local terms energy: -657.518550 where: bonds (distance) C4'-P energy: -139.280 bonds (distance) P-C4' energy: -135.915 flat angles C4'-P-C4' energy: -148.978 flat angles P-C4'-P energy: -81.988 tors. eta vs tors. theta energy: -151.358 Dist. restrs. and SS energy: 0.387 (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: 363 Temperature: 1.250000 Total energy: -1941.404234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.404234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.708082 (E_RNA) where: Base-Base interactions energy: -1289.856 where: short stacking energy: -556.322 Base-Backbone interact. energy: -4.234 local terms energy: -647.618003 where: bonds (distance) C4'-P energy: -156.380 bonds (distance) P-C4' energy: -129.897 flat angles C4'-P-C4' energy: -123.061 flat angles P-C4'-P energy: -109.167 tors. eta vs tors. theta energy: -129.113 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1808.522059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.522059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.029099 (E_RNA) where: Base-Base interactions energy: -1161.497 where: short stacking energy: -493.700 Base-Backbone interact. energy: -2.959 local terms energy: -645.573491 where: bonds (distance) C4'-P energy: -142.736 bonds (distance) P-C4' energy: -142.836 flat angles C4'-P-C4' energy: -129.034 flat angles P-C4'-P energy: -112.018 tors. eta vs tors. theta energy: -118.949 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1427.448711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.448711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.270175 (E_RNA) where: Base-Base interactions energy: -894.171 where: short stacking energy: -444.286 Base-Backbone interact. energy: -2.523 local terms energy: -532.576413 where: bonds (distance) C4'-P energy: -125.744 bonds (distance) P-C4' energy: -143.353 flat angles C4'-P-C4' energy: -131.276 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -3088.993872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.471886 (E_RNA) where: Base-Base interactions energy: -2165.982 where: short stacking energy: -906.815 Base-Backbone interact. energy: -3.094 local terms energy: -920.395061 where: bonds (distance) C4'-P energy: -169.689 bonds (distance) P-C4' energy: -186.036 flat angles C4'-P-C4' energy: -188.176 flat angles P-C4'-P energy: -125.308 tors. eta vs tors. theta energy: -251.186 Dist. restrs. and SS energy: 0.478 (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: 364 Temperature: 0.950000 Total energy: -2951.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.619951 (E_RNA) where: Base-Base interactions energy: -2079.335 where: short stacking energy: -870.273 Base-Backbone interact. energy: -5.262 local terms energy: -867.023671 where: bonds (distance) C4'-P energy: -171.504 bonds (distance) P-C4' energy: -151.158 flat angles C4'-P-C4' energy: -186.697 flat angles P-C4'-P energy: -117.381 tors. eta vs tors. theta energy: -240.283 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2877.778022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.778022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.595720 (E_RNA) where: Base-Base interactions energy: -2022.607 where: short stacking energy: -871.250 Base-Backbone interact. energy: -1.576 local terms energy: -854.412680 where: bonds (distance) C4'-P energy: -146.544 bonds (distance) P-C4' energy: -157.206 flat angles C4'-P-C4' energy: -178.202 flat angles P-C4'-P energy: -117.386 tors. eta vs tors. theta energy: -255.075 Dist. restrs. and SS energy: 0.818 (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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2677.959025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.959025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.814398 (E_RNA) where: Base-Base interactions energy: -1853.350 where: short stacking energy: -821.136 Base-Backbone interact. energy: -0.786 local terms energy: -824.677950 where: bonds (distance) C4'-P energy: -149.833 bonds (distance) P-C4' energy: -166.318 flat angles C4'-P-C4' energy: -178.594 flat angles P-C4'-P energy: -101.689 tors. eta vs tors. theta energy: -228.244 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2501.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.652943 (E_RNA) where: Base-Base interactions energy: -1711.485 where: short stacking energy: -748.102 Base-Backbone interact. energy: -4.763 local terms energy: -786.405245 where: bonds (distance) C4'-P energy: -139.252 bonds (distance) P-C4' energy: -160.328 flat angles C4'-P-C4' energy: -175.457 flat angles P-C4'-P energy: -97.509 tors. eta vs tors. theta energy: -213.859 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2324.536447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.489285 (E_RNA) where: Base-Base interactions energy: -1576.081 where: short stacking energy: -695.772 Base-Backbone interact. energy: -3.046 local terms energy: -746.361757 where: bonds (distance) C4'-P energy: -125.152 bonds (distance) P-C4' energy: -162.169 flat angles C4'-P-C4' energy: -173.035 flat angles P-C4'-P energy: -104.649 tors. eta vs tors. theta energy: -181.356 Dist. restrs. and SS energy: 0.953 (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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2186.878094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.878094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.830219 (E_RNA) where: Base-Base interactions energy: -1494.047 where: short stacking energy: -661.676 Base-Backbone interact. energy: -0.202 local terms energy: -693.580933 where: bonds (distance) C4'-P energy: -123.161 bonds (distance) P-C4' energy: -146.186 flat angles C4'-P-C4' energy: -155.679 flat angles P-C4'-P energy: -97.113 tors. eta vs tors. theta energy: -171.442 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -1952.370237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.370237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.954837 (E_RNA) where: Base-Base interactions energy: -1307.682 where: short stacking energy: -549.528 Base-Backbone interact. energy: 0.558 local terms energy: -645.831200 where: bonds (distance) C4'-P energy: -137.777 bonds (distance) P-C4' energy: -139.405 flat angles C4'-P-C4' energy: -152.659 flat angles P-C4'-P energy: -93.926 tors. eta vs tors. theta energy: -122.064 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1778.753745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.753745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.557321 (E_RNA) where: Base-Base interactions energy: -1169.938 where: short stacking energy: -517.800 Base-Backbone interact. energy: 0.352 local terms energy: -609.971665 where: bonds (distance) C4'-P energy: -119.794 bonds (distance) P-C4' energy: -139.244 flat angles C4'-P-C4' energy: -155.613 flat angles P-C4'-P energy: -80.979 tors. eta vs tors. theta energy: -114.342 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1388.335709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.335709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.586333 (E_RNA) where: Base-Base interactions energy: -889.461 where: short stacking energy: -410.717 Base-Backbone interact. energy: -4.057 local terms energy: -495.068031 where: bonds (distance) C4'-P energy: -122.016 bonds (distance) P-C4' energy: -129.287 flat angles C4'-P-C4' energy: -138.756 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -3094.384925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.384925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.754908 (E_RNA) where: Base-Base interactions energy: -2179.558 where: short stacking energy: -909.832 Base-Backbone interact. energy: -5.731 local terms energy: -909.466725 where: bonds (distance) C4'-P energy: -165.019 bonds (distance) P-C4' energy: -167.561 flat angles C4'-P-C4' energy: -192.875 flat angles P-C4'-P energy: -136.440 tors. eta vs tors. theta energy: -247.571 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2925.764709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.764709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.958350 (E_RNA) where: Base-Base interactions energy: -2052.298 where: short stacking energy: -856.871 Base-Backbone interact. energy: -2.603 local terms energy: -871.057202 where: bonds (distance) C4'-P energy: -146.129 bonds (distance) P-C4' energy: -156.199 flat angles C4'-P-C4' energy: -178.430 flat angles P-C4'-P energy: -127.478 tors. eta vs tors. theta energy: -262.821 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2842.084915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.084915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.184254 (E_RNA) where: Base-Base interactions energy: -1978.647 where: short stacking energy: -837.906 Base-Backbone interact. energy: -2.862 local terms energy: -860.674483 where: bonds (distance) C4'-P energy: -149.903 bonds (distance) P-C4' energy: -150.431 flat angles C4'-P-C4' energy: -187.166 flat angles P-C4'-P energy: -128.713 tors. eta vs tors. theta energy: -244.460 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2705.143605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.143605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.887818 (E_RNA) where: Base-Base interactions energy: -1892.553 where: short stacking energy: -818.240 Base-Backbone interact. energy: -4.717 local terms energy: -808.617821 where: bonds (distance) C4'-P energy: -152.348 bonds (distance) P-C4' energy: -162.099 flat angles C4'-P-C4' energy: -158.704 flat angles P-C4'-P energy: -107.176 tors. eta vs tors. theta energy: -228.290 Dist. restrs. and SS energy: 0.744 (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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2499.155815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.155815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.085735 (E_RNA) where: Base-Base interactions energy: -1705.266 where: short stacking energy: -741.247 Base-Backbone interact. energy: -2.292 local terms energy: -793.527594 where: bonds (distance) C4'-P energy: -153.709 bonds (distance) P-C4' energy: -152.053 flat angles C4'-P-C4' energy: -176.710 flat angles P-C4'-P energy: -106.170 tors. eta vs tors. theta energy: -204.886 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2315.641991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.641991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.387750 (E_RNA) where: Base-Base interactions energy: -1542.642 where: short stacking energy: -680.129 Base-Backbone interact. energy: -1.749 local terms energy: -771.997174 where: bonds (distance) C4'-P energy: -152.896 bonds (distance) P-C4' energy: -156.009 flat angles C4'-P-C4' energy: -172.535 flat angles P-C4'-P energy: -113.315 tors. eta vs tors. theta energy: -177.243 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2119.900220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.900220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.109129 (E_RNA) where: Base-Base interactions energy: -1429.213 where: short stacking energy: -651.608 Base-Backbone interact. energy: -0.019 local terms energy: -691.877514 where: bonds (distance) C4'-P energy: -122.445 bonds (distance) P-C4' energy: -150.153 flat angles C4'-P-C4' energy: -142.460 flat angles P-C4'-P energy: -117.074 tors. eta vs tors. theta energy: -159.745 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1902.420725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.420725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.118325 (E_RNA) where: Base-Base interactions energy: -1296.463 where: short stacking energy: -590.358 Base-Backbone interact. energy: 1.310 local terms energy: -607.964915 where: bonds (distance) C4'-P energy: -129.387 bonds (distance) P-C4' energy: -115.283 flat angles C4'-P-C4' energy: -138.306 flat angles P-C4'-P energy: -87.960 tors. eta vs tors. theta energy: -137.030 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1891.114525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.114525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.846542 (E_RNA) where: Base-Base interactions energy: -1227.648 where: short stacking energy: -524.666 Base-Backbone interact. energy: -0.379 local terms energy: -663.819521 where: bonds (distance) C4'-P energy: -133.762 bonds (distance) P-C4' energy: -137.032 flat angles C4'-P-C4' energy: -163.014 flat angles P-C4'-P energy: -100.732 tors. eta vs tors. theta energy: -129.279 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1355.870916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.870916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.107945 (E_RNA) where: Base-Base interactions energy: -844.149 where: short stacking energy: -389.838 Base-Backbone interact. energy: 3.583 local terms energy: -515.542391 where: bonds (distance) C4'-P energy: -122.535 bonds (distance) P-C4' energy: -121.447 flat angles C4'-P-C4' energy: -137.676 flat angles P-C4'-P energy: -80.882 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -3090.844854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.844854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3090.948414 (E_RNA) where: Base-Base interactions energy: -2181.454 where: short stacking energy: -909.317 Base-Backbone interact. energy: -5.320 local terms energy: -904.174695 where: bonds (distance) C4'-P energy: -164.610 bonds (distance) P-C4' energy: -165.110 flat angles C4'-P-C4' energy: -198.022 flat angles P-C4'-P energy: -123.951 tors. eta vs tors. theta energy: -252.482 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2893.061334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.061334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.180223 (E_RNA) where: Base-Base interactions energy: -2020.654 where: short stacking energy: -871.539 Base-Backbone interact. energy: -4.276 local terms energy: -869.250440 where: bonds (distance) C4'-P energy: -153.790 bonds (distance) P-C4' energy: -172.768 flat angles C4'-P-C4' energy: -183.340 flat angles P-C4'-P energy: -113.766 tors. eta vs tors. theta energy: -245.586 Dist. restrs. and SS energy: 1.119 (S_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: 366 Temperature: 1.000000 Total energy: -2846.424601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.424601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.536154 (E_RNA) where: Base-Base interactions energy: -2019.880 where: short stacking energy: -841.777 Base-Backbone interact. energy: -0.550 local terms energy: -827.106495 where: bonds (distance) C4'-P energy: -151.172 bonds (distance) P-C4' energy: -145.451 flat angles C4'-P-C4' energy: -180.698 flat angles P-C4'-P energy: -113.038 tors. eta vs tors. theta energy: -236.747 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2703.719101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.719101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.332497 (E_RNA) where: Base-Base interactions energy: -1857.342 where: short stacking energy: -814.699 Base-Backbone interact. energy: -3.726 local terms energy: -843.263929 where: bonds (distance) C4'-P energy: -154.858 bonds (distance) P-C4' energy: -161.431 flat angles C4'-P-C4' energy: -164.370 flat angles P-C4'-P energy: -131.193 tors. eta vs tors. theta energy: -231.412 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2527.324797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.324797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.341102 (E_RNA) where: Base-Base interactions energy: -1711.638 where: short stacking energy: -741.390 Base-Backbone interact. energy: -0.177 local terms energy: -818.525618 where: bonds (distance) C4'-P energy: -153.885 bonds (distance) P-C4' energy: -146.826 flat angles C4'-P-C4' energy: -186.206 flat angles P-C4'-P energy: -111.581 tors. eta vs tors. theta energy: -220.028 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2362.636308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.636308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.184665 (E_RNA) where: Base-Base interactions energy: -1612.258 where: short stacking energy: -726.326 Base-Backbone interact. energy: -0.897 local terms energy: -750.029555 where: bonds (distance) C4'-P energy: -153.261 bonds (distance) P-C4' energy: -132.637 flat angles C4'-P-C4' energy: -155.803 flat angles P-C4'-P energy: -103.589 tors. eta vs tors. theta energy: -204.740 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2115.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.229418 (E_RNA) where: Base-Base interactions energy: -1426.246 where: short stacking energy: -655.466 Base-Backbone interact. energy: 1.198 local terms energy: -691.181387 where: bonds (distance) C4'-P energy: -139.391 bonds (distance) P-C4' energy: -145.291 flat angles C4'-P-C4' energy: -167.931 flat angles P-C4'-P energy: -77.714 tors. eta vs tors. theta energy: -160.855 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1869.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.728145 (E_RNA) where: Base-Base interactions energy: -1228.343 where: short stacking energy: -567.496 Base-Backbone interact. energy: 4.579 local terms energy: -645.964173 where: bonds (distance) C4'-P energy: -141.932 bonds (distance) P-C4' energy: -143.991 flat angles C4'-P-C4' energy: -133.209 flat angles P-C4'-P energy: -92.161 tors. eta vs tors. theta energy: -134.671 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1812.114179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.114179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.673278 (E_RNA) where: Base-Base interactions energy: -1196.615 where: short stacking energy: -510.149 Base-Backbone interact. energy: -1.526 local terms energy: -614.532281 where: bonds (distance) C4'-P energy: -136.987 bonds (distance) P-C4' energy: -140.198 flat angles C4'-P-C4' energy: -138.283 flat angles P-C4'-P energy: -93.002 tors. eta vs tors. theta energy: -106.062 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1348.305848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.305848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.982592 (E_RNA) where: Base-Base interactions energy: -819.902 where: short stacking energy: -384.115 Base-Backbone interact. energy: 4.290 local terms energy: -533.370931 where: bonds (distance) C4'-P energy: -129.044 bonds (distance) P-C4' energy: -124.575 flat angles C4'-P-C4' energy: -140.493 flat angles P-C4'-P energy: -82.553 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.677 (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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -3094.405091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.500994 (E_RNA) where: Base-Base interactions energy: -2185.075 where: short stacking energy: -906.046 Base-Backbone interact. energy: -2.404 local terms energy: -907.022385 where: bonds (distance) C4'-P energy: -150.417 bonds (distance) P-C4' energy: -167.820 flat angles C4'-P-C4' energy: -197.371 flat angles P-C4'-P energy: -141.475 tors. eta vs tors. theta energy: -249.938 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2900.012605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.012605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.364352 (E_RNA) where: Base-Base interactions energy: -1996.778 where: short stacking energy: -859.249 Base-Backbone interact. energy: 2.484 local terms energy: -906.069892 where: bonds (distance) C4'-P energy: -167.023 bonds (distance) P-C4' energy: -163.229 flat angles C4'-P-C4' energy: -196.631 flat angles P-C4'-P energy: -132.000 tors. eta vs tors. theta energy: -247.188 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2822.188609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.188609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.328823 (E_RNA) where: Base-Base interactions energy: -1995.590 where: short stacking energy: -844.535 Base-Backbone interact. energy: -2.540 local terms energy: -824.198356 where: bonds (distance) C4'-P energy: -166.621 bonds (distance) P-C4' energy: -147.371 flat angles C4'-P-C4' energy: -172.455 flat angles P-C4'-P energy: -109.491 tors. eta vs tors. theta energy: -228.260 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2682.992051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.992051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.538314 (E_RNA) where: Base-Base interactions energy: -1843.235 where: short stacking energy: -840.315 Base-Backbone interact. energy: -1.761 local terms energy: -838.542651 where: bonds (distance) C4'-P energy: -139.769 bonds (distance) P-C4' energy: -168.740 flat angles C4'-P-C4' energy: -187.646 flat angles P-C4'-P energy: -107.040 tors. eta vs tors. theta energy: -235.347 Dist. restrs. and SS energy: 0.546 (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: 367 Temperature: 1.100000 Total energy: -2564.328631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.328631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.013477 (E_RNA) where: Base-Base interactions energy: -1760.685 where: short stacking energy: -732.965 Base-Backbone interact. energy: -1.865 local terms energy: -804.463610 where: bonds (distance) C4'-P energy: -147.612 bonds (distance) P-C4' energy: -149.236 flat angles C4'-P-C4' energy: -175.515 flat angles P-C4'-P energy: -123.089 tors. eta vs tors. theta energy: -209.011 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2340.467788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.467788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.975590 (E_RNA) where: Base-Base interactions energy: -1585.927 where: short stacking energy: -723.523 Base-Backbone interact. energy: -1.800 local terms energy: -753.249151 where: bonds (distance) C4'-P energy: -139.358 bonds (distance) P-C4' energy: -155.785 flat angles C4'-P-C4' energy: -166.584 flat angles P-C4'-P energy: -106.004 tors. eta vs tors. theta energy: -185.518 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2086.887609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.887609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.306535 (E_RNA) where: Base-Base interactions energy: -1386.863 where: short stacking energy: -597.538 Base-Backbone interact. energy: 0.909 local terms energy: -701.352715 where: bonds (distance) C4'-P energy: -135.197 bonds (distance) P-C4' energy: -158.614 flat angles C4'-P-C4' energy: -162.565 flat angles P-C4'-P energy: -101.497 tors. eta vs tors. theta energy: -143.479 Dist. restrs. and SS energy: 0.419 (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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1944.523583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.523583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.330447 (E_RNA) where: Base-Base interactions energy: -1296.622 where: short stacking energy: -552.505 Base-Backbone interact. energy: -2.075 local terms energy: -646.632882 where: bonds (distance) C4'-P energy: -134.085 bonds (distance) P-C4' energy: -138.685 flat angles C4'-P-C4' energy: -156.048 flat angles P-C4'-P energy: -113.909 tors. eta vs tors. theta energy: -103.904 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1798.797963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.797963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.639431 (E_RNA) where: Base-Base interactions energy: -1185.764 where: short stacking energy: -502.876 Base-Backbone interact. energy: -4.028 local terms energy: -609.846652 where: bonds (distance) C4'-P energy: -134.116 bonds (distance) P-C4' energy: -146.965 flat angles C4'-P-C4' energy: -138.937 flat angles P-C4'-P energy: -75.703 tors. eta vs tors. theta energy: -114.126 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1316.432202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.432202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.079959 (E_RNA) where: Base-Base interactions energy: -827.505 where: short stacking energy: -379.530 Base-Backbone interact. energy: -0.394 local terms energy: -489.181085 where: bonds (distance) C4'-P energy: -119.612 bonds (distance) P-C4' energy: -131.751 flat angles C4'-P-C4' energy: -135.346 flat angles P-C4'-P energy: -62.755 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.648 (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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -3068.650906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.650906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.198326 (E_RNA) where: Base-Base interactions energy: -2154.770 where: short stacking energy: -908.905 Base-Backbone interact. energy: -4.407 local terms energy: -910.021612 where: bonds (distance) C4'-P energy: -166.050 bonds (distance) P-C4' energy: -174.440 flat angles C4'-P-C4' energy: -194.788 flat angles P-C4'-P energy: -133.214 tors. eta vs tors. theta energy: -241.530 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2901.633101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.633101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.082207 (E_RNA) where: Base-Base interactions energy: -2013.108 where: short stacking energy: -850.034 Base-Backbone interact. energy: -6.179 local terms energy: -882.795052 where: bonds (distance) C4'-P energy: -155.193 bonds (distance) P-C4' energy: -164.404 flat angles C4'-P-C4' energy: -189.989 flat angles P-C4'-P energy: -133.514 tors. eta vs tors. theta energy: -239.696 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2849.163254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.163254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.345067 (E_RNA) where: Base-Base interactions energy: -2022.704 where: short stacking energy: -823.953 Base-Backbone interact. energy: -0.687 local terms energy: -825.954104 where: bonds (distance) C4'-P energy: -144.511 bonds (distance) P-C4' energy: -164.821 flat angles C4'-P-C4' energy: -175.744 flat angles P-C4'-P energy: -115.173 tors. eta vs tors. theta energy: -225.705 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2712.306966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.306966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.751378 (E_RNA) where: Base-Base interactions energy: -1860.262 where: short stacking energy: -801.781 Base-Backbone interact. energy: -1.844 local terms energy: -850.644989 where: bonds (distance) C4'-P energy: -151.843 bonds (distance) P-C4' energy: -152.872 flat angles C4'-P-C4' energy: -195.749 flat angles P-C4'-P energy: -112.840 tors. eta vs tors. theta energy: -237.341 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2540.398613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.398613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.256161 (E_RNA) where: Base-Base interactions energy: -1764.230 where: short stacking energy: -745.008 Base-Backbone interact. energy: -2.988 local terms energy: -774.038030 where: bonds (distance) C4'-P energy: -147.567 bonds (distance) P-C4' energy: -135.333 flat angles C4'-P-C4' energy: -175.696 flat angles P-C4'-P energy: -96.631 tors. eta vs tors. theta energy: -218.811 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2268.523426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.523426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.880366 (E_RNA) where: Base-Base interactions energy: -1529.262 where: short stacking energy: -683.307 Base-Backbone interact. energy: -1.722 local terms energy: -737.896512 where: bonds (distance) C4'-P energy: -148.925 bonds (distance) P-C4' energy: -160.608 flat angles C4'-P-C4' energy: -158.463 flat angles P-C4'-P energy: -104.367 tors. eta vs tors. theta energy: -165.533 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2110.862633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.862633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.843798 (E_RNA) where: Base-Base interactions energy: -1421.806 where: short stacking energy: -632.885 Base-Backbone interact. energy: -1.547 local terms energy: -688.490853 where: bonds (distance) C4'-P energy: -117.953 bonds (distance) P-C4' energy: -160.190 flat angles C4'-P-C4' energy: -162.056 flat angles P-C4'-P energy: -93.660 tors. eta vs tors. theta energy: -154.632 Dist. restrs. and SS energy: 0.981 (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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1910.591326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.591326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.227019 (E_RNA) where: Base-Base interactions energy: -1304.347 where: short stacking energy: -560.480 Base-Backbone interact. energy: 4.000 local terms energy: -610.880469 where: bonds (distance) C4'-P energy: -109.548 bonds (distance) P-C4' energy: -134.266 flat angles C4'-P-C4' energy: -147.378 flat angles P-C4'-P energy: -90.732 tors. eta vs tors. theta energy: -128.956 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1767.831058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.831058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.799168 (E_RNA) where: Base-Base interactions energy: -1181.737 where: short stacking energy: -510.860 Base-Backbone interact. energy: 0.481 local terms energy: -587.543203 where: bonds (distance) C4'-P energy: -114.432 bonds (distance) P-C4' energy: -140.298 flat angles C4'-P-C4' energy: -142.274 flat angles P-C4'-P energy: -94.822 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1314.306250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.306250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.176319 (E_RNA) where: Base-Base interactions energy: -818.226 where: short stacking energy: -379.963 Base-Backbone interact. energy: 1.995 local terms energy: -498.944836 where: bonds (distance) C4'-P energy: -126.995 bonds (distance) P-C4' energy: -141.787 flat angles C4'-P-C4' energy: -122.202 flat angles P-C4'-P energy: -77.771 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -3103.037514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.037514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.374823 (E_RNA) where: Base-Base interactions energy: -2183.234 where: short stacking energy: -901.935 Base-Backbone interact. energy: -4.400 local terms energy: -915.741078 where: bonds (distance) C4'-P energy: -166.658 bonds (distance) P-C4' energy: -176.220 flat angles C4'-P-C4' energy: -196.600 flat angles P-C4'-P energy: -130.893 tors. eta vs tors. theta energy: -245.370 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2910.680137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.680137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.926911 (E_RNA) where: Base-Base interactions energy: -2047.936 where: short stacking energy: -881.896 Base-Backbone interact. energy: -4.129 local terms energy: -858.861652 where: bonds (distance) C4'-P energy: -142.365 bonds (distance) P-C4' energy: -163.981 flat angles C4'-P-C4' energy: -194.030 flat angles P-C4'-P energy: -120.790 tors. eta vs tors. theta energy: -237.695 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2895.552828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.552828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.815033 (E_RNA) where: Base-Base interactions energy: -2013.234 where: short stacking energy: -867.339 Base-Backbone interact. energy: -0.238 local terms energy: -882.342659 where: bonds (distance) C4'-P energy: -143.426 bonds (distance) P-C4' energy: -161.941 flat angles C4'-P-C4' energy: -194.296 flat angles P-C4'-P energy: -133.577 tors. eta vs tors. theta energy: -249.101 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2689.405019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.405019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.532326 (E_RNA) where: Base-Base interactions energy: -1846.871 where: short stacking energy: -824.478 Base-Backbone interact. energy: -1.668 local terms energy: -841.993466 where: bonds (distance) C4'-P energy: -149.427 bonds (distance) P-C4' energy: -145.538 flat angles C4'-P-C4' energy: -194.450 flat angles P-C4'-P energy: -118.021 tors. eta vs tors. theta energy: -234.556 Dist. restrs. and SS energy: 1.127 (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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2508.440037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.440037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.594844 (E_RNA) where: Base-Base interactions energy: -1744.361 where: short stacking energy: -731.174 Base-Backbone interact. energy: 1.999 local terms energy: -768.233593 where: bonds (distance) C4'-P energy: -140.747 bonds (distance) P-C4' energy: -159.652 flat angles C4'-P-C4' energy: -171.598 flat angles P-C4'-P energy: -95.243 tors. eta vs tors. theta energy: -200.994 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2269.718486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.718486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.189518 (E_RNA) where: Base-Base interactions energy: -1547.786 where: short stacking energy: -662.662 Base-Backbone interact. energy: 1.873 local terms energy: -724.276229 where: bonds (distance) C4'-P energy: -141.427 bonds (distance) P-C4' energy: -155.602 flat angles C4'-P-C4' energy: -161.511 flat angles P-C4'-P energy: -98.447 tors. eta vs tors. theta energy: -167.290 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2051.182952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.182952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.038664 (E_RNA) where: Base-Base interactions energy: -1403.576 where: short stacking energy: -598.126 Base-Backbone interact. energy: -1.752 local terms energy: -647.711515 where: bonds (distance) C4'-P energy: -136.103 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -160.080 flat angles P-C4'-P energy: -102.867 tors. eta vs tors. theta energy: -130.701 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1961.181871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.181871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.774134 (E_RNA) where: Base-Base interactions energy: -1319.414 where: short stacking energy: -582.962 Base-Backbone interact. energy: -0.520 local terms energy: -641.840943 where: bonds (distance) C4'-P energy: -116.210 bonds (distance) P-C4' energy: -129.826 flat angles C4'-P-C4' energy: -167.945 flat angles P-C4'-P energy: -94.181 tors. eta vs tors. theta energy: -133.680 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1796.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.109167 (E_RNA) where: Base-Base interactions energy: -1183.473 where: short stacking energy: -524.421 Base-Backbone interact. energy: -3.600 local terms energy: -611.036941 where: bonds (distance) C4'-P energy: -155.595 bonds (distance) P-C4' energy: -142.891 flat angles C4'-P-C4' energy: -127.625 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -105.592 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1353.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.044594 (E_RNA) where: Base-Base interactions energy: -861.987 where: short stacking energy: -406.486 Base-Backbone interact. energy: -0.246 local terms energy: -491.811773 where: bonds (distance) C4'-P energy: -103.191 bonds (distance) P-C4' energy: -128.548 flat angles C4'-P-C4' energy: -135.797 flat angles P-C4'-P energy: -77.447 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -3104.418532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.418532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.891711 (E_RNA) where: Base-Base interactions energy: -2186.740 where: short stacking energy: -889.481 Base-Backbone interact. energy: -8.201 local terms energy: -909.950253 where: bonds (distance) C4'-P energy: -162.444 bonds (distance) P-C4' energy: -173.638 flat angles C4'-P-C4' energy: -199.245 flat angles P-C4'-P energy: -130.029 tors. eta vs tors. theta energy: -244.594 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2942.663895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.663895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.049285 (E_RNA) where: Base-Base interactions energy: -2083.467 where: short stacking energy: -869.930 Base-Backbone interact. energy: -2.895 local terms energy: -856.688091 where: bonds (distance) C4'-P energy: -156.005 bonds (distance) P-C4' energy: -156.767 flat angles C4'-P-C4' energy: -193.042 flat angles P-C4'-P energy: -117.729 tors. eta vs tors. theta energy: -233.145 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2869.722923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.722923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.585543 (E_RNA) where: Base-Base interactions energy: -2004.752 where: short stacking energy: -847.131 Base-Backbone interact. energy: -1.490 local terms energy: -864.344385 where: bonds (distance) C4'-P energy: -151.856 bonds (distance) P-C4' energy: -160.051 flat angles C4'-P-C4' energy: -195.189 flat angles P-C4'-P energy: -115.556 tors. eta vs tors. theta energy: -241.693 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2638.283040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.283040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.726370 (E_RNA) where: Base-Base interactions energy: -1827.894 where: short stacking energy: -796.049 Base-Backbone interact. energy: -1.028 local terms energy: -809.804231 where: bonds (distance) C4'-P energy: -137.543 bonds (distance) P-C4' energy: -163.737 flat angles C4'-P-C4' energy: -180.201 flat angles P-C4'-P energy: -107.932 tors. eta vs tors. theta energy: -220.392 Dist. restrs. and SS energy: 0.443 (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: 370 Temperature: 1.100000 Total energy: -2519.330118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.330118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.026738 (E_RNA) where: Base-Base interactions energy: -1753.349 where: short stacking energy: -765.309 Base-Backbone interact. energy: 2.793 local terms energy: -770.470774 where: bonds (distance) C4'-P energy: -117.537 bonds (distance) P-C4' energy: -150.323 flat angles C4'-P-C4' energy: -169.864 flat angles P-C4'-P energy: -119.375 tors. eta vs tors. theta energy: -213.371 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2278.704712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.704712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.430839 (E_RNA) where: Base-Base interactions energy: -1531.354 where: short stacking energy: -658.941 Base-Backbone interact. energy: -2.798 local terms energy: -745.278402 where: bonds (distance) C4'-P energy: -125.309 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -167.001 flat angles P-C4'-P energy: -128.547 tors. eta vs tors. theta energy: -172.541 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2184.941018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.941018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.088915 (E_RNA) where: Base-Base interactions energy: -1474.160 where: short stacking energy: -658.223 Base-Backbone interact. energy: -1.188 local terms energy: -710.740964 where: bonds (distance) C4'-P energy: -138.663 bonds (distance) P-C4' energy: -144.376 flat angles C4'-P-C4' energy: -154.093 flat angles P-C4'-P energy: -104.725 tors. eta vs tors. theta energy: -168.883 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1980.581386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.581386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.890410 (E_RNA) where: Base-Base interactions energy: -1344.820 where: short stacking energy: -555.069 Base-Backbone interact. energy: 1.799 local terms energy: -637.869502 where: bonds (distance) C4'-P energy: -136.728 bonds (distance) P-C4' energy: -136.036 flat angles C4'-P-C4' energy: -149.616 flat angles P-C4'-P energy: -87.243 tors. eta vs tors. theta energy: -128.246 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1833.298452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.298452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.421861 (E_RNA) where: Base-Base interactions energy: -1230.574 where: short stacking energy: -528.046 Base-Backbone interact. energy: 5.330 local terms energy: -609.177931 where: bonds (distance) C4'-P energy: -121.751 bonds (distance) P-C4' energy: -149.284 flat angles C4'-P-C4' energy: -143.910 flat angles P-C4'-P energy: -95.404 tors. eta vs tors. theta energy: -98.829 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1300.210624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.210624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.302834 (E_RNA) where: Base-Base interactions energy: -815.060 where: short stacking energy: -392.861 Base-Backbone interact. energy: -1.533 local terms energy: -484.709840 where: bonds (distance) C4'-P energy: -101.918 bonds (distance) P-C4' energy: -137.168 flat angles C4'-P-C4' energy: -126.476 flat angles P-C4'-P energy: -72.051 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -3098.068216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.068216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.371957 (E_RNA) where: Base-Base interactions energy: -2172.536 where: short stacking energy: -917.093 Base-Backbone interact. energy: -2.758 local terms energy: -923.078067 where: bonds (distance) C4'-P energy: -169.742 bonds (distance) P-C4' energy: -170.184 flat angles C4'-P-C4' energy: -196.453 flat angles P-C4'-P energy: -133.454 tors. eta vs tors. theta energy: -253.245 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2931.434965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.434965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.661989 (E_RNA) where: Base-Base interactions energy: -2072.565 where: short stacking energy: -861.544 Base-Backbone interact. energy: -1.389 local terms energy: -857.707777 where: bonds (distance) C4'-P energy: -147.251 bonds (distance) P-C4' energy: -154.245 flat angles C4'-P-C4' energy: -184.000 flat angles P-C4'-P energy: -137.737 tors. eta vs tors. theta energy: -234.476 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2851.154563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.154563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.619695 (E_RNA) where: Base-Base interactions energy: -1992.126 where: short stacking energy: -856.674 Base-Backbone interact. energy: -5.302 local terms energy: -855.190838 where: bonds (distance) C4'-P energy: -143.961 bonds (distance) P-C4' energy: -171.764 flat angles C4'-P-C4' energy: -181.744 flat angles P-C4'-P energy: -105.900 tors. eta vs tors. theta energy: -251.823 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2658.420820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.420820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.050002 (E_RNA) where: Base-Base interactions energy: -1870.755 where: short stacking energy: -813.424 Base-Backbone interact. energy: -2.901 local terms energy: -785.394390 where: bonds (distance) C4'-P energy: -147.657 bonds (distance) P-C4' energy: -139.705 flat angles C4'-P-C4' energy: -167.044 flat angles P-C4'-P energy: -111.439 tors. eta vs tors. theta energy: -219.550 Dist. restrs. and SS energy: 0.629 (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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2478.749422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.749422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.728757 (E_RNA) where: Base-Base interactions energy: -1690.043 where: short stacking energy: -728.596 Base-Backbone interact. energy: 0.962 local terms energy: -790.647540 where: bonds (distance) C4'-P energy: -150.342 bonds (distance) P-C4' energy: -154.061 flat angles C4'-P-C4' energy: -184.506 flat angles P-C4'-P energy: -100.435 tors. eta vs tors. theta energy: -201.303 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2253.465460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.465460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.972964 (E_RNA) where: Base-Base interactions energy: -1582.306 where: short stacking energy: -663.273 Base-Backbone interact. energy: 0.495 local terms energy: -672.162355 where: bonds (distance) C4'-P energy: -117.002 bonds (distance) P-C4' energy: -138.644 flat angles C4'-P-C4' energy: -158.892 flat angles P-C4'-P energy: -91.557 tors. eta vs tors. theta energy: -166.068 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2182.035395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.035395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.873709 (E_RNA) where: Base-Base interactions energy: -1495.826 where: short stacking energy: -626.349 Base-Backbone interact. energy: -4.272 local terms energy: -682.775706 where: bonds (distance) C4'-P energy: -159.799 bonds (distance) P-C4' energy: -110.557 flat angles C4'-P-C4' energy: -157.035 flat angles P-C4'-P energy: -93.884 tors. eta vs tors. theta energy: -161.501 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1999.342631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.342631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.332338 (E_RNA) where: Base-Base interactions energy: -1324.557 where: short stacking energy: -577.939 Base-Backbone interact. energy: -1.322 local terms energy: -674.453441 where: bonds (distance) C4'-P energy: -149.594 bonds (distance) P-C4' energy: -139.278 flat angles C4'-P-C4' energy: -162.820 flat angles P-C4'-P energy: -85.679 tors. eta vs tors. theta energy: -137.081 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1839.536972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.536972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.856814 (E_RNA) where: Base-Base interactions energy: -1250.802 where: short stacking energy: -549.342 Base-Backbone interact. energy: -1.908 local terms energy: -589.146992 where: bonds (distance) C4'-P energy: -114.637 bonds (distance) P-C4' energy: -132.111 flat angles C4'-P-C4' energy: -143.595 flat angles P-C4'-P energy: -97.344 tors. eta vs tors. theta energy: -101.460 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1353.836187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.836187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.052226 (E_RNA) where: Base-Base interactions energy: -828.654 where: short stacking energy: -391.327 Base-Backbone interact. energy: -1.891 local terms energy: -524.507551 where: bonds (distance) C4'-P energy: -137.543 bonds (distance) P-C4' energy: -146.217 flat angles C4'-P-C4' energy: -135.308 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -3073.140721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.140721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.293508 (E_RNA) where: Base-Base interactions energy: -2158.271 where: short stacking energy: -900.143 Base-Backbone interact. energy: -3.926 local terms energy: -911.095626 where: bonds (distance) C4'-P energy: -160.305 bonds (distance) P-C4' energy: -176.781 flat angles C4'-P-C4' energy: -184.709 flat angles P-C4'-P energy: -130.271 tors. eta vs tors. theta energy: -259.029 Dist. restrs. and SS energy: 0.153 (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: 372 Temperature: 0.950000 Total energy: -2930.340770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.340770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.674839 (E_RNA) where: Base-Base interactions energy: -2072.097 where: short stacking energy: -890.830 Base-Backbone interact. energy: 8.473 local terms energy: -867.050892 where: bonds (distance) C4'-P energy: -166.306 bonds (distance) P-C4' energy: -166.544 flat angles C4'-P-C4' energy: -176.361 flat angles P-C4'-P energy: -120.466 tors. eta vs tors. theta energy: -237.373 Dist. restrs. and SS energy: 0.334 (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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2833.999083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.999083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.495199 (E_RNA) where: Base-Base interactions energy: -1950.369 where: short stacking energy: -853.538 Base-Backbone interact. energy: -4.170 local terms energy: -879.956047 where: bonds (distance) C4'-P energy: -174.624 bonds (distance) P-C4' energy: -147.402 flat angles C4'-P-C4' energy: -179.566 flat angles P-C4'-P energy: -139.329 tors. eta vs tors. theta energy: -239.035 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2630.512957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.512957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.927515 (E_RNA) where: Base-Base interactions energy: -1819.907 where: short stacking energy: -804.319 Base-Backbone interact. energy: -0.121 local terms energy: -810.899066 where: bonds (distance) C4'-P energy: -142.531 bonds (distance) P-C4' energy: -152.085 flat angles C4'-P-C4' energy: -187.368 flat angles P-C4'-P energy: -102.666 tors. eta vs tors. theta energy: -226.250 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2464.524449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.524449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.911101 (E_RNA) where: Base-Base interactions energy: -1685.359 where: short stacking energy: -722.734 Base-Backbone interact. energy: -2.899 local terms energy: -776.653737 where: bonds (distance) C4'-P energy: -148.909 bonds (distance) P-C4' energy: -154.284 flat angles C4'-P-C4' energy: -173.651 flat angles P-C4'-P energy: -106.414 tors. eta vs tors. theta energy: -193.397 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2319.321670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.321670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.036656 (E_RNA) where: Base-Base interactions energy: -1619.378 where: short stacking energy: -732.133 Base-Backbone interact. energy: 1.314 local terms energy: -701.972732 where: bonds (distance) C4'-P energy: -139.879 bonds (distance) P-C4' energy: -125.861 flat angles C4'-P-C4' energy: -156.129 flat angles P-C4'-P energy: -89.200 tors. eta vs tors. theta energy: -190.904 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2182.737103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.737103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.111412 (E_RNA) where: Base-Base interactions energy: -1483.344 where: short stacking energy: -650.800 Base-Backbone interact. energy: 6.462 local terms energy: -707.229853 where: bonds (distance) C4'-P energy: -141.585 bonds (distance) P-C4' energy: -148.555 flat angles C4'-P-C4' energy: -150.241 flat angles P-C4'-P energy: -94.806 tors. eta vs tors. theta energy: -172.043 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1936.540490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.540490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.361746 (E_RNA) where: Base-Base interactions energy: -1305.005 where: short stacking energy: -562.779 Base-Backbone interact. energy: 1.719 local terms energy: -634.075559 where: bonds (distance) C4'-P energy: -144.548 bonds (distance) P-C4' energy: -137.301 flat angles C4'-P-C4' energy: -142.903 flat angles P-C4'-P energy: -93.996 tors. eta vs tors. theta energy: -115.328 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1801.729806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.729806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.464865 (E_RNA) where: Base-Base interactions energy: -1206.299 where: short stacking energy: -549.886 Base-Backbone interact. energy: -3.003 local terms energy: -593.162256 where: bonds (distance) C4'-P energy: -121.845 bonds (distance) P-C4' energy: -139.135 flat angles C4'-P-C4' energy: -131.851 flat angles P-C4'-P energy: -78.955 tors. eta vs tors. theta energy: -121.377 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1345.364339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.364339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.863515 (E_RNA) where: Base-Base interactions energy: -835.640 where: short stacking energy: -395.127 Base-Backbone interact. energy: -2.923 local terms energy: -508.300930 where: bonds (distance) C4'-P energy: -140.108 bonds (distance) P-C4' energy: -107.356 flat angles C4'-P-C4' energy: -131.966 flat angles P-C4'-P energy: -70.089 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -3063.371778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.371778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.827000 (E_RNA) where: Base-Base interactions energy: -2180.467 where: short stacking energy: -887.409 Base-Backbone interact. energy: -5.340 local terms energy: -878.019716 where: bonds (distance) C4'-P energy: -159.292 bonds (distance) P-C4' energy: -167.770 flat angles C4'-P-C4' energy: -180.630 flat angles P-C4'-P energy: -128.344 tors. eta vs tors. theta energy: -241.984 Dist. restrs. and SS energy: 0.455 (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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2956.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.352965 (E_RNA) where: Base-Base interactions energy: -2084.533 where: short stacking energy: -864.058 Base-Backbone interact. energy: -2.369 local terms energy: -870.450347 where: bonds (distance) C4'-P energy: -164.423 bonds (distance) P-C4' energy: -164.234 flat angles C4'-P-C4' energy: -180.176 flat angles P-C4'-P energy: -125.587 tors. eta vs tors. theta energy: -236.031 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2867.756658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.756658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.984859 (E_RNA) where: Base-Base interactions energy: -2027.145 where: short stacking energy: -869.256 Base-Backbone interact. energy: -3.563 local terms energy: -837.277611 where: bonds (distance) C4'-P energy: -152.264 bonds (distance) P-C4' energy: -149.895 flat angles C4'-P-C4' energy: -184.777 flat angles P-C4'-P energy: -114.222 tors. eta vs tors. theta energy: -236.120 Dist. restrs. and SS energy: 0.228 (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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2596.398815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.398815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.075202 (E_RNA) where: Base-Base interactions energy: -1789.235 where: short stacking energy: -780.042 Base-Backbone interact. energy: -5.198 local terms energy: -802.641946 where: bonds (distance) C4'-P energy: -152.440 bonds (distance) P-C4' energy: -144.798 flat angles C4'-P-C4' energy: -174.491 flat angles P-C4'-P energy: -122.902 tors. eta vs tors. theta energy: -208.012 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2445.513988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.513988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.928545 (E_RNA) where: Base-Base interactions energy: -1703.304 where: short stacking energy: -740.312 Base-Backbone interact. energy: -3.823 local terms energy: -738.801601 where: bonds (distance) C4'-P energy: -130.461 bonds (distance) P-C4' energy: -152.910 flat angles C4'-P-C4' energy: -170.382 flat angles P-C4'-P energy: -95.709 tors. eta vs tors. theta energy: -189.340 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2288.919364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.919364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.239877 (E_RNA) where: Base-Base interactions energy: -1579.353 where: short stacking energy: -674.086 Base-Backbone interact. energy: -0.680 local terms energy: -709.207400 where: bonds (distance) C4'-P energy: -151.867 bonds (distance) P-C4' energy: -141.734 flat angles C4'-P-C4' energy: -146.152 flat angles P-C4'-P energy: -99.678 tors. eta vs tors. theta energy: -169.777 Dist. restrs. and SS energy: 0.321 (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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2138.079998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.079998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.842456 (E_RNA) where: Base-Base interactions energy: -1465.164 where: short stacking energy: -641.761 Base-Backbone interact. energy: -4.334 local terms energy: -669.344222 where: bonds (distance) C4'-P energy: -125.421 bonds (distance) P-C4' energy: -138.044 flat angles C4'-P-C4' energy: -147.628 flat angles P-C4'-P energy: -100.586 tors. eta vs tors. theta energy: -157.665 Dist. restrs. and SS energy: 0.762 (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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1998.915232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.915232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.619364 (E_RNA) where: Base-Base interactions energy: -1370.450 where: short stacking energy: -592.693 Base-Backbone interact. energy: -2.541 local terms energy: -626.628487 where: bonds (distance) C4'-P energy: -129.828 bonds (distance) P-C4' energy: -130.001 flat angles C4'-P-C4' energy: -148.761 flat angles P-C4'-P energy: -89.478 tors. eta vs tors. theta energy: -128.562 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1851.367946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.367946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.144353 (E_RNA) where: Base-Base interactions energy: -1232.586 where: short stacking energy: -578.273 Base-Backbone interact. energy: 1.487 local terms energy: -621.045305 where: bonds (distance) C4'-P energy: -128.039 bonds (distance) P-C4' energy: -137.019 flat angles C4'-P-C4' energy: -148.910 flat angles P-C4'-P energy: -85.634 tors. eta vs tors. theta energy: -121.444 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1388.468945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.468945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.384420 (E_RNA) where: Base-Base interactions energy: -856.604 where: short stacking energy: -390.415 Base-Backbone interact. energy: 7.671 local terms energy: -540.452026 where: bonds (distance) C4'-P energy: -128.436 bonds (distance) P-C4' energy: -145.675 flat angles C4'-P-C4' energy: -146.607 flat angles P-C4'-P energy: -64.373 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -3082.192250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.192250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.298356 (E_RNA) where: Base-Base interactions energy: -2182.258 where: short stacking energy: -903.165 Base-Backbone interact. energy: -2.739 local terms energy: -897.300976 where: bonds (distance) C4'-P energy: -164.081 bonds (distance) P-C4' energy: -171.788 flat angles C4'-P-C4' energy: -185.770 flat angles P-C4'-P energy: -128.029 tors. eta vs tors. theta energy: -247.633 Dist. restrs. and SS energy: 0.106 (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: 374 Temperature: 0.950000 Total energy: -2900.024025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.024025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.402152 (E_RNA) where: Base-Base interactions energy: -2007.157 where: short stacking energy: -863.638 Base-Backbone interact. energy: -1.426 local terms energy: -891.819313 where: bonds (distance) C4'-P energy: -171.152 bonds (distance) P-C4' energy: -168.403 flat angles C4'-P-C4' energy: -188.484 flat angles P-C4'-P energy: -129.356 tors. eta vs tors. theta energy: -234.424 Dist. restrs. and SS energy: 0.378 (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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2835.333397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.333397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.929778 (E_RNA) where: Base-Base interactions energy: -1991.686 where: short stacking energy: -854.100 Base-Backbone interact. energy: 4.105 local terms energy: -848.349446 where: bonds (distance) C4'-P energy: -135.018 bonds (distance) P-C4' energy: -144.919 flat angles C4'-P-C4' energy: -186.829 flat angles P-C4'-P energy: -124.903 tors. eta vs tors. theta energy: -256.681 Dist. restrs. and SS energy: 0.596 (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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2705.733348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.733348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.355307 (E_RNA) where: Base-Base interactions energy: -1885.640 where: short stacking energy: -775.855 Base-Backbone interact. energy: -3.795 local terms energy: -816.920193 where: bonds (distance) C4'-P energy: -147.547 bonds (distance) P-C4' energy: -153.376 flat angles C4'-P-C4' energy: -174.064 flat angles P-C4'-P energy: -123.991 tors. eta vs tors. theta energy: -217.943 Dist. restrs. and SS energy: 0.622 (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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2474.777917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.777917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.949653 (E_RNA) where: Base-Base interactions energy: -1705.306 where: short stacking energy: -747.408 Base-Backbone interact. energy: -4.198 local terms energy: -766.445968 where: bonds (distance) C4'-P energy: -150.431 bonds (distance) P-C4' energy: -149.177 flat angles C4'-P-C4' energy: -177.167 flat angles P-C4'-P energy: -96.630 tors. eta vs tors. theta energy: -193.041 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2276.602717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.602717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.608270 (E_RNA) where: Base-Base interactions energy: -1553.288 where: short stacking energy: -692.799 Base-Backbone interact. energy: -1.708 local terms energy: -722.612950 where: bonds (distance) C4'-P energy: -137.529 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -171.488 flat angles P-C4'-P energy: -104.799 tors. eta vs tors. theta energy: -172.433 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2148.370057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.370057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.431010 (E_RNA) where: Base-Base interactions energy: -1457.138 where: short stacking energy: -637.026 Base-Backbone interact. energy: -0.956 local terms energy: -692.336920 where: bonds (distance) C4'-P energy: -142.341 bonds (distance) P-C4' energy: -137.826 flat angles C4'-P-C4' energy: -159.467 flat angles P-C4'-P energy: -100.516 tors. eta vs tors. theta energy: -152.187 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2048.606327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.606327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.514154 (E_RNA) where: Base-Base interactions energy: -1390.927 where: short stacking energy: -605.308 Base-Backbone interact. energy: -3.639 local terms energy: -654.948199 where: bonds (distance) C4'-P energy: -129.542 bonds (distance) P-C4' energy: -142.576 flat angles C4'-P-C4' energy: -144.649 flat angles P-C4'-P energy: -95.434 tors. eta vs tors. theta energy: -142.748 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1840.351386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.351386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.036652 (E_RNA) where: Base-Base interactions energy: -1221.226 where: short stacking energy: -536.250 Base-Backbone interact. energy: -2.971 local terms energy: -616.839591 where: bonds (distance) C4'-P energy: -121.754 bonds (distance) P-C4' energy: -121.452 flat angles C4'-P-C4' energy: -150.846 flat angles P-C4'-P energy: -93.848 tors. eta vs tors. theta energy: -128.940 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1372.667971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.667971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.296818 (E_RNA) where: Base-Base interactions energy: -857.549 where: short stacking energy: -398.831 Base-Backbone interact. energy: 3.926 local terms energy: -519.673914 where: bonds (distance) C4'-P energy: -125.837 bonds (distance) P-C4' energy: -135.077 flat angles C4'-P-C4' energy: -136.311 flat angles P-C4'-P energy: -78.518 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.629 (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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -3095.598355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.598355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.676773 (E_RNA) where: Base-Base interactions energy: -2179.365 where: short stacking energy: -897.045 Base-Backbone interact. energy: -3.862 local terms energy: -913.449386 where: bonds (distance) C4'-P energy: -160.477 bonds (distance) P-C4' energy: -173.599 flat angles C4'-P-C4' energy: -189.043 flat angles P-C4'-P energy: -133.323 tors. eta vs tors. theta energy: -257.008 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2885.218465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.218465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.526818 (E_RNA) where: Base-Base interactions energy: -2007.823 where: short stacking energy: -862.564 Base-Backbone interact. energy: 0.070 local terms energy: -877.773217 where: bonds (distance) C4'-P energy: -168.951 bonds (distance) P-C4' energy: -168.740 flat angles C4'-P-C4' energy: -179.831 flat angles P-C4'-P energy: -124.960 tors. eta vs tors. theta energy: -235.291 Dist. restrs. and SS energy: 0.308 (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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2823.072358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.072358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.814690 (E_RNA) where: Base-Base interactions energy: -1930.174 where: short stacking energy: -831.625 Base-Backbone interact. energy: -3.264 local terms energy: -890.376741 where: bonds (distance) C4'-P energy: -158.963 bonds (distance) P-C4' energy: -164.600 flat angles C4'-P-C4' energy: -191.158 flat angles P-C4'-P energy: -133.439 tors. eta vs tors. theta energy: -242.217 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2686.528836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.528836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.560132 (E_RNA) where: Base-Base interactions energy: -1917.738 where: short stacking energy: -776.289 Base-Backbone interact. energy: -0.431 local terms energy: -769.391008 where: bonds (distance) C4'-P energy: -143.124 bonds (distance) P-C4' energy: -145.828 flat angles C4'-P-C4' energy: -157.742 flat angles P-C4'-P energy: -110.856 tors. eta vs tors. theta energy: -211.841 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2502.068435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.068435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.541414 (E_RNA) where: Base-Base interactions energy: -1753.878 where: short stacking energy: -729.159 Base-Backbone interact. energy: -3.413 local terms energy: -745.250562 where: bonds (distance) C4'-P energy: -140.851 bonds (distance) P-C4' energy: -142.623 flat angles C4'-P-C4' energy: -173.565 flat angles P-C4'-P energy: -87.142 tors. eta vs tors. theta energy: -201.069 Dist. restrs. and SS energy: 0.473 (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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2185.755073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.755073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.253422 (E_RNA) where: Base-Base interactions energy: -1480.718 where: short stacking energy: -650.629 Base-Backbone interact. energy: -2.432 local terms energy: -705.103709 where: bonds (distance) C4'-P energy: -138.429 bonds (distance) P-C4' energy: -155.609 flat angles C4'-P-C4' energy: -157.807 flat angles P-C4'-P energy: -107.294 tors. eta vs tors. theta energy: -145.965 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2175.159541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.159541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.912220 (E_RNA) where: Base-Base interactions energy: -1466.531 where: short stacking energy: -676.914 Base-Backbone interact. energy: -3.424 local terms energy: -705.957387 where: bonds (distance) C4'-P energy: -140.189 bonds (distance) P-C4' energy: -137.232 flat angles C4'-P-C4' energy: -161.099 flat angles P-C4'-P energy: -91.512 tors. eta vs tors. theta energy: -175.926 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2001.494692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.494692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.595930 (E_RNA) where: Base-Base interactions energy: -1337.787 where: short stacking energy: -571.104 Base-Backbone interact. energy: -4.537 local terms energy: -660.272331 where: bonds (distance) C4'-P energy: -147.857 bonds (distance) P-C4' energy: -129.114 flat angles C4'-P-C4' energy: -141.319 flat angles P-C4'-P energy: -109.982 tors. eta vs tors. theta energy: -131.999 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1812.085727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.085727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.314683 (E_RNA) where: Base-Base interactions energy: -1201.542 where: short stacking energy: -552.390 Base-Backbone interact. energy: 1.467 local terms energy: -613.239846 where: bonds (distance) C4'-P energy: -142.413 bonds (distance) P-C4' energy: -105.960 flat angles C4'-P-C4' energy: -136.140 flat angles P-C4'-P energy: -103.385 tors. eta vs tors. theta energy: -125.342 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1331.631894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.631894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.272096 (E_RNA) where: Base-Base interactions energy: -814.915 where: short stacking energy: -385.125 Base-Backbone interact. energy: 2.537 local terms energy: -519.893758 where: bonds (distance) C4'-P energy: -117.051 bonds (distance) P-C4' energy: -133.610 flat angles C4'-P-C4' energy: -128.101 flat angles P-C4'-P energy: -88.746 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -3058.168142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.168142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.380141 (E_RNA) where: Base-Base interactions energy: -2179.917 where: short stacking energy: -900.209 Base-Backbone interact. energy: 0.782 local terms energy: -879.244899 where: bonds (distance) C4'-P energy: -153.979 bonds (distance) P-C4' energy: -166.195 flat angles C4'-P-C4' energy: -185.282 flat angles P-C4'-P energy: -124.574 tors. eta vs tors. theta energy: -249.215 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2882.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.031889 (E_RNA) where: Base-Base interactions energy: -2031.882 where: short stacking energy: -844.481 Base-Backbone interact. energy: -4.919 local terms energy: -846.231128 where: bonds (distance) C4'-P energy: -160.915 bonds (distance) P-C4' energy: -158.342 flat angles C4'-P-C4' energy: -169.819 flat angles P-C4'-P energy: -127.475 tors. eta vs tors. theta energy: -229.680 Dist. restrs. and SS energy: 0.365 (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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2818.699232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.699232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.869832 (E_RNA) where: Base-Base interactions energy: -1966.321 where: short stacking energy: -829.590 Base-Backbone interact. energy: 2.972 local terms energy: -855.520955 where: bonds (distance) C4'-P energy: -174.618 bonds (distance) P-C4' energy: -145.179 flat angles C4'-P-C4' energy: -185.309 flat angles P-C4'-P energy: -120.386 tors. eta vs tors. theta energy: -230.029 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2697.588401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.588401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.944758 (E_RNA) where: Base-Base interactions energy: -1881.255 where: short stacking energy: -822.435 Base-Backbone interact. energy: 2.217 local terms energy: -818.906988 where: bonds (distance) C4'-P energy: -139.674 bonds (distance) P-C4' energy: -162.367 flat angles C4'-P-C4' energy: -172.386 flat angles P-C4'-P energy: -119.001 tors. eta vs tors. theta energy: -225.479 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2499.465846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.465846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.986210 (E_RNA) where: Base-Base interactions energy: -1726.837 where: short stacking energy: -745.315 Base-Backbone interact. energy: -4.282 local terms energy: -769.867705 where: bonds (distance) C4'-P energy: -140.153 bonds (distance) P-C4' energy: -150.757 flat angles C4'-P-C4' energy: -162.000 flat angles P-C4'-P energy: -113.537 tors. eta vs tors. theta energy: -203.421 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2233.238460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.238460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.376347 (E_RNA) where: Base-Base interactions energy: -1492.437 where: short stacking energy: -662.896 Base-Backbone interact. energy: 3.837 local terms energy: -745.776446 where: bonds (distance) C4'-P energy: -141.333 bonds (distance) P-C4' energy: -148.618 flat angles C4'-P-C4' energy: -175.715 flat angles P-C4'-P energy: -109.611 tors. eta vs tors. theta energy: -170.500 Dist. restrs. and SS energy: 1.138 (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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2169.155237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.538474 (E_RNA) where: Base-Base interactions energy: -1493.037 where: short stacking energy: -671.089 Base-Backbone interact. energy: -3.613 local terms energy: -672.888679 where: bonds (distance) C4'-P energy: -117.249 bonds (distance) P-C4' energy: -139.224 flat angles C4'-P-C4' energy: -153.370 flat angles P-C4'-P energy: -94.391 tors. eta vs tors. theta energy: -168.653 Dist. restrs. and SS energy: 0.383 (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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2041.784338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.256967 (E_RNA) where: Base-Base interactions energy: -1401.649 where: short stacking energy: -615.174 Base-Backbone interact. energy: -2.165 local terms energy: -638.442507 where: bonds (distance) C4'-P energy: -122.043 bonds (distance) P-C4' energy: -135.610 flat angles C4'-P-C4' energy: -148.563 flat angles P-C4'-P energy: -89.821 tors. eta vs tors. theta energy: -142.405 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1723.957207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.957207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.146536 (E_RNA) where: Base-Base interactions energy: -1160.023 where: short stacking energy: -499.234 Base-Backbone interact. energy: 1.878 local terms energy: -567.001490 where: bonds (distance) C4'-P energy: -132.432 bonds (distance) P-C4' energy: -147.101 flat angles C4'-P-C4' energy: -116.676 flat angles P-C4'-P energy: -74.091 tors. eta vs tors. theta energy: -96.701 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1360.804064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.804064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.763805 (E_RNA) where: Base-Base interactions energy: -832.321 where: short stacking energy: -405.488 Base-Backbone interact. energy: -2.005 local terms energy: -527.436945 where: bonds (distance) C4'-P energy: -122.064 bonds (distance) P-C4' energy: -143.174 flat angles C4'-P-C4' energy: -138.642 flat angles P-C4'-P energy: -72.485 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -3114.252390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.252390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.943202 (E_RNA) where: Base-Base interactions energy: -2212.097 where: short stacking energy: -923.725 Base-Backbone interact. energy: 1.705 local terms energy: -904.551160 where: bonds (distance) C4'-P energy: -154.001 bonds (distance) P-C4' energy: -158.512 flat angles C4'-P-C4' energy: -194.895 flat angles P-C4'-P energy: -135.069 tors. eta vs tors. theta energy: -262.075 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2918.630128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.630128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.964822 (E_RNA) where: Base-Base interactions energy: -2075.981 where: short stacking energy: -879.777 Base-Backbone interact. energy: -5.272 local terms energy: -837.712380 where: bonds (distance) C4'-P energy: -139.134 bonds (distance) P-C4' energy: -155.737 flat angles C4'-P-C4' energy: -190.166 flat angles P-C4'-P energy: -120.419 tors. eta vs tors. theta energy: -232.256 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2809.865623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.865623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.560686 (E_RNA) where: Base-Base interactions energy: -1968.652 where: short stacking energy: -836.977 Base-Backbone interact. energy: -1.317 local terms energy: -840.591497 where: bonds (distance) C4'-P energy: -165.722 bonds (distance) P-C4' energy: -148.387 flat angles C4'-P-C4' energy: -185.245 flat angles P-C4'-P energy: -117.718 tors. eta vs tors. theta energy: -223.519 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2667.592757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.592757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.337967 (E_RNA) where: Base-Base interactions energy: -1831.466 where: short stacking energy: -797.281 Base-Backbone interact. energy: 3.191 local terms energy: -840.062499 where: bonds (distance) C4'-P energy: -154.616 bonds (distance) P-C4' energy: -175.232 flat angles C4'-P-C4' energy: -174.084 flat angles P-C4'-P energy: -119.420 tors. eta vs tors. theta energy: -216.710 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2513.616981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.616981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.529287 (E_RNA) where: Base-Base interactions energy: -1739.615 where: short stacking energy: -728.565 Base-Backbone interact. energy: -0.167 local terms energy: -774.747937 where: bonds (distance) C4'-P energy: -137.348 bonds (distance) P-C4' energy: -152.608 flat angles C4'-P-C4' energy: -166.190 flat angles P-C4'-P energy: -108.093 tors. eta vs tors. theta energy: -210.508 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2198.356126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.356126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.187259 (E_RNA) where: Base-Base interactions energy: -1506.274 where: short stacking energy: -660.988 Base-Backbone interact. energy: -0.990 local terms energy: -692.923637 where: bonds (distance) C4'-P energy: -129.287 bonds (distance) P-C4' energy: -163.436 flat angles C4'-P-C4' energy: -150.973 flat angles P-C4'-P energy: -101.981 tors. eta vs tors. theta energy: -147.245 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2179.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.406891 (E_RNA) where: Base-Base interactions energy: -1507.298 where: short stacking energy: -635.135 Base-Backbone interact. energy: -2.580 local terms energy: -670.528932 where: bonds (distance) C4'-P energy: -118.695 bonds (distance) P-C4' energy: -139.313 flat angles C4'-P-C4' energy: -158.176 flat angles P-C4'-P energy: -102.869 tors. eta vs tors. theta energy: -151.476 Dist. restrs. and SS energy: 0.995 (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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1951.828058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.828058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.505650 (E_RNA) where: Base-Base interactions energy: -1313.926 where: short stacking energy: -583.211 Base-Backbone interact. energy: 1.360 local terms energy: -639.940050 where: bonds (distance) C4'-P energy: -133.531 bonds (distance) P-C4' energy: -132.950 flat angles C4'-P-C4' energy: -136.952 flat angles P-C4'-P energy: -100.915 tors. eta vs tors. theta energy: -135.592 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1732.322834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.322834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.498501 (E_RNA) where: Base-Base interactions energy: -1152.175 where: short stacking energy: -520.209 Base-Backbone interact. energy: 1.206 local terms energy: -581.528848 where: bonds (distance) C4'-P energy: -138.598 bonds (distance) P-C4' energy: -113.488 flat angles C4'-P-C4' energy: -134.364 flat angles P-C4'-P energy: -81.866 tors. eta vs tors. theta energy: -113.212 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1330.623599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.623599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.132614 (E_RNA) where: Base-Base interactions energy: -823.968 where: short stacking energy: -413.104 Base-Backbone interact. energy: 1.952 local terms energy: -510.116876 where: bonds (distance) C4'-P energy: -104.906 bonds (distance) P-C4' energy: -137.368 flat angles C4'-P-C4' energy: -121.779 flat angles P-C4'-P energy: -85.712 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -3069.066441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.066441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.707164 (E_RNA) where: Base-Base interactions energy: -2127.358 where: short stacking energy: -896.506 Base-Backbone interact. energy: -3.393 local terms energy: -938.956102 where: bonds (distance) C4'-P energy: -174.682 bonds (distance) P-C4' energy: -168.574 flat angles C4'-P-C4' energy: -199.568 flat angles P-C4'-P energy: -144.308 tors. eta vs tors. theta energy: -251.824 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2920.807875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.807875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.007880 (E_RNA) where: Base-Base interactions energy: -2061.149 where: short stacking energy: -874.463 Base-Backbone interact. energy: -1.104 local terms energy: -858.755090 where: bonds (distance) C4'-P energy: -162.597 bonds (distance) P-C4' energy: -156.679 flat angles C4'-P-C4' energy: -180.736 flat angles P-C4'-P energy: -119.022 tors. eta vs tors. theta energy: -239.721 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2821.064949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.064949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.205794 (E_RNA) where: Base-Base interactions energy: -1963.814 where: short stacking energy: -851.458 Base-Backbone interact. energy: -0.696 local terms energy: -856.696697 where: bonds (distance) C4'-P energy: -158.711 bonds (distance) P-C4' energy: -156.387 flat angles C4'-P-C4' energy: -175.228 flat angles P-C4'-P energy: -121.796 tors. eta vs tors. theta energy: -244.574 Dist. restrs. and SS energy: 0.141 (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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2679.597027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.597027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.430771 (E_RNA) where: Base-Base interactions energy: -1867.643 where: short stacking energy: -788.500 Base-Backbone interact. energy: -3.567 local terms energy: -809.220984 where: bonds (distance) C4'-P energy: -139.766 bonds (distance) P-C4' energy: -148.677 flat angles C4'-P-C4' energy: -182.639 flat angles P-C4'-P energy: -126.372 tors. eta vs tors. theta energy: -211.766 Dist. restrs. and SS energy: 0.834 (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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2566.053111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.175574 (E_RNA) where: Base-Base interactions energy: -1744.765 where: short stacking energy: -768.847 Base-Backbone interact. energy: -0.477 local terms energy: -821.933427 where: bonds (distance) C4'-P energy: -131.919 bonds (distance) P-C4' energy: -164.559 flat angles C4'-P-C4' energy: -184.363 flat angles P-C4'-P energy: -120.767 tors. eta vs tors. theta energy: -220.326 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2210.556268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.556268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.889006 (E_RNA) where: Base-Base interactions energy: -1485.090 where: short stacking energy: -657.865 Base-Backbone interact. energy: 3.386 local terms energy: -729.184907 where: bonds (distance) C4'-P energy: -157.191 bonds (distance) P-C4' energy: -141.322 flat angles C4'-P-C4' energy: -164.987 flat angles P-C4'-P energy: -99.716 tors. eta vs tors. theta energy: -165.969 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2174.322249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.322249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.907959 (E_RNA) where: Base-Base interactions energy: -1518.983 where: short stacking energy: -643.466 Base-Backbone interact. energy: -2.608 local terms energy: -653.316552 where: bonds (distance) C4'-P energy: -124.341 bonds (distance) P-C4' energy: -139.621 flat angles C4'-P-C4' energy: -151.700 flat angles P-C4'-P energy: -93.487 tors. eta vs tors. theta energy: -144.168 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1966.439785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.439785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.115076 (E_RNA) where: Base-Base interactions energy: -1317.256 where: short stacking energy: -573.023 Base-Backbone interact. energy: 3.976 local terms energy: -653.835450 where: bonds (distance) C4'-P energy: -136.060 bonds (distance) P-C4' energy: -150.895 flat angles C4'-P-C4' energy: -149.111 flat angles P-C4'-P energy: -97.906 tors. eta vs tors. theta energy: -119.863 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1754.153392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.153392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.569549 (E_RNA) where: Base-Base interactions energy: -1163.488 where: short stacking energy: -512.166 Base-Backbone interact. energy: 1.533 local terms energy: -592.615259 where: bonds (distance) C4'-P energy: -134.760 bonds (distance) P-C4' energy: -132.157 flat angles C4'-P-C4' energy: -141.454 flat angles P-C4'-P energy: -88.838 tors. eta vs tors. theta energy: -95.406 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1373.630168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.630168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.969066 (E_RNA) where: Base-Base interactions energy: -842.593 where: short stacking energy: -408.346 Base-Backbone interact. energy: 1.571 local terms energy: -533.947070 where: bonds (distance) C4'-P energy: -141.495 bonds (distance) P-C4' energy: -132.116 flat angles C4'-P-C4' energy: -143.261 flat angles P-C4'-P energy: -70.792 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -3063.302739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.302739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.276420 (E_RNA) where: Base-Base interactions energy: -2159.666 where: short stacking energy: -900.140 Base-Backbone interact. energy: -4.266 local terms energy: -900.344059 where: bonds (distance) C4'-P energy: -156.611 bonds (distance) P-C4' energy: -166.516 flat angles C4'-P-C4' energy: -194.547 flat angles P-C4'-P energy: -130.145 tors. eta vs tors. theta energy: -252.525 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2913.087689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.087689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.576814 (E_RNA) where: Base-Base interactions energy: -2028.836 where: short stacking energy: -871.237 Base-Backbone interact. energy: -5.006 local terms energy: -879.735327 where: bonds (distance) C4'-P energy: -154.813 bonds (distance) P-C4' energy: -169.642 flat angles C4'-P-C4' energy: -190.102 flat angles P-C4'-P energy: -124.760 tors. eta vs tors. theta energy: -240.419 Dist. restrs. and SS energy: 0.489 (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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2815.743713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.743713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.966286 (E_RNA) where: Base-Base interactions energy: -1961.306 where: short stacking energy: -858.168 Base-Backbone interact. energy: 0.684 local terms energy: -855.344577 where: bonds (distance) C4'-P energy: -140.807 bonds (distance) P-C4' energy: -164.589 flat angles C4'-P-C4' energy: -172.800 flat angles P-C4'-P energy: -125.262 tors. eta vs tors. theta energy: -251.886 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2701.982915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.982915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.886335 (E_RNA) where: Base-Base interactions energy: -1899.062 where: short stacking energy: -841.089 Base-Backbone interact. energy: -1.235 local terms energy: -802.589454 where: bonds (distance) C4'-P energy: -155.689 bonds (distance) P-C4' energy: -144.634 flat angles C4'-P-C4' energy: -175.865 flat angles P-C4'-P energy: -112.006 tors. eta vs tors. theta energy: -214.396 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2505.078909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.078909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.311305 (E_RNA) where: Base-Base interactions energy: -1737.866 where: short stacking energy: -692.892 Base-Backbone interact. energy: 0.663 local terms energy: -770.108717 where: bonds (distance) C4'-P energy: -135.329 bonds (distance) P-C4' energy: -137.987 flat angles C4'-P-C4' energy: -158.823 flat angles P-C4'-P energy: -126.664 tors. eta vs tors. theta energy: -211.305 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2280.688061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.688061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.114653 (E_RNA) where: Base-Base interactions energy: -1540.117 where: short stacking energy: -679.871 Base-Backbone interact. energy: -2.010 local terms energy: -738.987713 where: bonds (distance) C4'-P energy: -150.515 bonds (distance) P-C4' energy: -145.402 flat angles C4'-P-C4' energy: -170.944 flat angles P-C4'-P energy: -95.438 tors. eta vs tors. theta energy: -176.688 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2126.900321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.900321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.504218 (E_RNA) where: Base-Base interactions energy: -1428.768 where: short stacking energy: -613.196 Base-Backbone interact. energy: 0.201 local terms energy: -698.937471 where: bonds (distance) C4'-P energy: -143.670 bonds (distance) P-C4' energy: -143.194 flat angles C4'-P-C4' energy: -157.432 flat angles P-C4'-P energy: -103.721 tors. eta vs tors. theta energy: -150.920 Dist. restrs. and SS energy: 0.604 (S_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: 379 Temperature: 1.250000 Total energy: -1923.569349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.569349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.382821 (E_RNA) where: Base-Base interactions energy: -1290.853 where: short stacking energy: -558.202 Base-Backbone interact. energy: -4.474 local terms energy: -629.055877 where: bonds (distance) C4'-P energy: -126.533 bonds (distance) P-C4' energy: -132.824 flat angles C4'-P-C4' energy: -159.137 flat angles P-C4'-P energy: -102.643 tors. eta vs tors. theta energy: -107.919 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1763.748087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.748087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.123932 (E_RNA) where: Base-Base interactions energy: -1184.437 where: short stacking energy: -537.755 Base-Backbone interact. energy: 1.510 local terms energy: -582.197474 where: bonds (distance) C4'-P energy: -119.439 bonds (distance) P-C4' energy: -138.771 flat angles C4'-P-C4' energy: -148.074 flat angles P-C4'-P energy: -58.331 tors. eta vs tors. theta energy: -117.582 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1321.930229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.930229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.562531 (E_RNA) where: Base-Base interactions energy: -799.969 where: short stacking energy: -363.058 Base-Backbone interact. energy: -1.220 local terms energy: -522.373050 where: bonds (distance) C4'-P energy: -135.346 bonds (distance) P-C4' energy: -130.354 flat angles C4'-P-C4' energy: -107.069 flat angles P-C4'-P energy: -90.448 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -3048.455000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.455000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.894976 (E_RNA) where: Base-Base interactions energy: -2140.419 where: short stacking energy: -886.163 Base-Backbone interact. energy: -8.875 local terms energy: -899.600723 where: bonds (distance) C4'-P energy: -142.667 bonds (distance) P-C4' energy: -174.560 flat angles C4'-P-C4' energy: -206.433 flat angles P-C4'-P energy: -126.481 tors. eta vs tors. theta energy: -249.459 Dist. restrs. and SS energy: 0.440 (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: 380 Temperature: 0.950000 Total energy: -2942.756457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.756457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.424134 (E_RNA) where: Base-Base interactions energy: -2073.402 where: short stacking energy: -871.108 Base-Backbone interact. energy: -3.641 local terms energy: -866.380593 where: bonds (distance) C4'-P energy: -162.627 bonds (distance) P-C4' energy: -170.210 flat angles C4'-P-C4' energy: -177.676 flat angles P-C4'-P energy: -116.516 tors. eta vs tors. theta energy: -239.351 Dist. restrs. and SS energy: 0.668 (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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2813.458751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.458751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.799138 (E_RNA) where: Base-Base interactions energy: -1972.025 where: short stacking energy: -835.973 Base-Backbone interact. energy: -2.403 local terms energy: -839.370424 where: bonds (distance) C4'-P energy: -154.165 bonds (distance) P-C4' energy: -147.114 flat angles C4'-P-C4' energy: -170.439 flat angles P-C4'-P energy: -125.898 tors. eta vs tors. theta energy: -241.754 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2715.073175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.073175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.890379 (E_RNA) where: Base-Base interactions energy: -1893.908 where: short stacking energy: -827.238 Base-Backbone interact. energy: -0.978 local terms energy: -821.004473 where: bonds (distance) C4'-P energy: -138.715 bonds (distance) P-C4' energy: -159.874 flat angles C4'-P-C4' energy: -162.664 flat angles P-C4'-P energy: -126.924 tors. eta vs tors. theta energy: -232.828 Dist. restrs. and SS energy: 0.817 (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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2561.109010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.109010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.555631 (E_RNA) where: Base-Base interactions energy: -1768.207 where: short stacking energy: -729.244 Base-Backbone interact. energy: -0.694 local terms energy: -792.655045 where: bonds (distance) C4'-P energy: -143.241 bonds (distance) P-C4' energy: -150.767 flat angles C4'-P-C4' energy: -168.423 flat angles P-C4'-P energy: -115.969 tors. eta vs tors. theta energy: -214.255 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2289.187952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.187952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.005685 (E_RNA) where: Base-Base interactions energy: -1563.219 where: short stacking energy: -684.981 Base-Backbone interact. energy: -3.045 local terms energy: -724.741466 where: bonds (distance) C4'-P energy: -140.893 bonds (distance) P-C4' energy: -153.788 flat angles C4'-P-C4' energy: -168.364 flat angles P-C4'-P energy: -86.985 tors. eta vs tors. theta energy: -174.712 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2116.707680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.707680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.328445 (E_RNA) where: Base-Base interactions energy: -1438.891 where: short stacking energy: -622.203 Base-Backbone interact. energy: 1.112 local terms energy: -679.549720 where: bonds (distance) C4'-P energy: -137.939 bonds (distance) P-C4' energy: -144.176 flat angles C4'-P-C4' energy: -132.589 flat angles P-C4'-P energy: -98.022 tors. eta vs tors. theta energy: -166.822 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1919.257053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.257053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.207812 (E_RNA) where: Base-Base interactions energy: -1307.472 where: short stacking energy: -550.964 Base-Backbone interact. energy: -1.096 local terms energy: -611.639096 where: bonds (distance) C4'-P energy: -108.947 bonds (distance) P-C4' energy: -130.938 flat angles C4'-P-C4' energy: -150.422 flat angles P-C4'-P energy: -97.370 tors. eta vs tors. theta energy: -123.962 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1707.586029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.586029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.506301 (E_RNA) where: Base-Base interactions energy: -1113.166 where: short stacking energy: -489.508 Base-Backbone interact. energy: 6.119 local terms energy: -601.459313 where: bonds (distance) C4'-P energy: -134.869 bonds (distance) P-C4' energy: -134.874 flat angles C4'-P-C4' energy: -136.485 flat angles P-C4'-P energy: -85.220 tors. eta vs tors. theta energy: -110.011 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1279.136796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.136796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.840666 (E_RNA) where: Base-Base interactions energy: -774.335 where: short stacking energy: -392.509 Base-Backbone interact. energy: 0.466 local terms energy: -505.972395 where: bonds (distance) C4'-P energy: -136.219 bonds (distance) P-C4' energy: -114.881 flat angles C4'-P-C4' energy: -134.258 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.704 (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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -3057.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.585720 (E_RNA) where: Base-Base interactions energy: -2181.708 where: short stacking energy: -919.318 Base-Backbone interact. energy: -3.411 local terms energy: -872.467408 where: bonds (distance) C4'-P energy: -153.467 bonds (distance) P-C4' energy: -164.735 flat angles C4'-P-C4' energy: -183.239 flat angles P-C4'-P energy: -115.316 tors. eta vs tors. theta energy: -255.711 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2903.706791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.706791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.176851 (E_RNA) where: Base-Base interactions energy: -2042.742 where: short stacking energy: -867.813 Base-Backbone interact. energy: -5.497 local terms energy: -855.938031 where: bonds (distance) C4'-P energy: -148.459 bonds (distance) P-C4' energy: -160.502 flat angles C4'-P-C4' energy: -187.804 flat angles P-C4'-P energy: -123.831 tors. eta vs tors. theta energy: -235.341 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2822.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.932083 (E_RNA) where: Base-Base interactions energy: -1990.525 where: short stacking energy: -841.814 Base-Backbone interact. energy: -4.075 local terms energy: -829.332142 where: bonds (distance) C4'-P energy: -163.094 bonds (distance) P-C4' energy: -144.976 flat angles C4'-P-C4' energy: -175.298 flat angles P-C4'-P energy: -106.453 tors. eta vs tors. theta energy: -239.511 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2765.540666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.540666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.942783 (E_RNA) where: Base-Base interactions energy: -1929.956 where: short stacking energy: -845.911 Base-Backbone interact. energy: 0.624 local terms energy: -836.610364 where: bonds (distance) C4'-P energy: -146.724 bonds (distance) P-C4' energy: -151.656 flat angles C4'-P-C4' energy: -180.415 flat angles P-C4'-P energy: -127.164 tors. eta vs tors. theta energy: -230.651 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2497.358901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.358901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.798707 (E_RNA) where: Base-Base interactions energy: -1751.471 where: short stacking energy: -720.662 Base-Backbone interact. energy: -3.424 local terms energy: -742.903434 where: bonds (distance) C4'-P energy: -138.052 bonds (distance) P-C4' energy: -140.972 flat angles C4'-P-C4' energy: -161.492 flat angles P-C4'-P energy: -101.179 tors. eta vs tors. theta energy: -201.209 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2293.341227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.341227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.004581 (E_RNA) where: Base-Base interactions energy: -1555.013 where: short stacking energy: -660.426 Base-Backbone interact. energy: 2.644 local terms energy: -741.635590 where: bonds (distance) C4'-P energy: -152.798 bonds (distance) P-C4' energy: -135.751 flat angles C4'-P-C4' energy: -175.723 flat angles P-C4'-P energy: -114.400 tors. eta vs tors. theta energy: -162.964 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2139.185879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.185879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.894147 (E_RNA) where: Base-Base interactions energy: -1460.015 where: short stacking energy: -644.894 Base-Backbone interact. energy: 1.125 local terms energy: -681.004541 where: bonds (distance) C4'-P energy: -125.505 bonds (distance) P-C4' energy: -148.257 flat angles C4'-P-C4' energy: -154.515 flat angles P-C4'-P energy: -95.139 tors. eta vs tors. theta energy: -157.589 Dist. restrs. and SS energy: 0.708 (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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2004.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.809081 (E_RNA) where: Base-Base interactions energy: -1349.596 where: short stacking energy: -574.070 Base-Backbone interact. energy: -0.463 local terms energy: -654.749888 where: bonds (distance) C4'-P energy: -135.902 bonds (distance) P-C4' energy: -138.103 flat angles C4'-P-C4' energy: -157.073 flat angles P-C4'-P energy: -101.050 tors. eta vs tors. theta energy: -122.622 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1744.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.891403 (E_RNA) where: Base-Base interactions energy: -1150.401 where: short stacking energy: -532.736 Base-Backbone interact. energy: -2.647 local terms energy: -592.844026 where: bonds (distance) C4'-P energy: -134.079 bonds (distance) P-C4' energy: -137.411 flat angles C4'-P-C4' energy: -130.244 flat angles P-C4'-P energy: -77.688 tors. eta vs tors. theta energy: -113.421 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1322.199390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.199390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.828069 (E_RNA) where: Base-Base interactions energy: -837.929 where: short stacking energy: -415.759 Base-Backbone interact. energy: 4.474 local terms energy: -489.372730 where: bonds (distance) C4'-P energy: -114.063 bonds (distance) P-C4' energy: -133.980 flat angles C4'-P-C4' energy: -131.900 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: 0.629 (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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -3038.200751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.200751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.836768 (E_RNA) where: Base-Base interactions energy: -2154.247 where: short stacking energy: -896.122 Base-Backbone interact. energy: -2.971 local terms energy: -881.619009 where: bonds (distance) C4'-P energy: -166.785 bonds (distance) P-C4' energy: -168.773 flat angles C4'-P-C4' energy: -180.488 flat angles P-C4'-P energy: -124.475 tors. eta vs tors. theta energy: -241.097 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2947.158440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.688006 (E_RNA) where: Base-Base interactions energy: -2079.325 where: short stacking energy: -871.407 Base-Backbone interact. energy: -3.688 local terms energy: -864.675269 where: bonds (distance) C4'-P energy: -149.031 bonds (distance) P-C4' energy: -164.344 flat angles C4'-P-C4' energy: -184.362 flat angles P-C4'-P energy: -128.029 tors. eta vs tors. theta energy: -238.910 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2793.805416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.805416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.132017 (E_RNA) where: Base-Base interactions energy: -1974.648 where: short stacking energy: -845.402 Base-Backbone interact. energy: -4.951 local terms energy: -814.533419 where: bonds (distance) C4'-P energy: -135.235 bonds (distance) P-C4' energy: -155.658 flat angles C4'-P-C4' energy: -165.653 flat angles P-C4'-P energy: -124.654 tors. eta vs tors. theta energy: -233.333 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2726.129760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.129760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.492367 (E_RNA) where: Base-Base interactions energy: -1886.268 where: short stacking energy: -816.673 Base-Backbone interact. energy: -0.357 local terms energy: -839.866851 where: bonds (distance) C4'-P energy: -129.486 bonds (distance) P-C4' energy: -164.848 flat angles C4'-P-C4' energy: -172.355 flat angles P-C4'-P energy: -133.978 tors. eta vs tors. theta energy: -239.199 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2501.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.457680 (E_RNA) where: Base-Base interactions energy: -1731.201 where: short stacking energy: -722.481 Base-Backbone interact. energy: -4.179 local terms energy: -767.078386 where: bonds (distance) C4'-P energy: -137.011 bonds (distance) P-C4' energy: -146.082 flat angles C4'-P-C4' energy: -165.100 flat angles P-C4'-P energy: -100.645 tors. eta vs tors. theta energy: -218.241 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2342.825486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.825486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.966796 (E_RNA) where: Base-Base interactions energy: -1608.736 where: short stacking energy: -725.415 Base-Backbone interact. energy: 0.545 local terms energy: -735.776383 where: bonds (distance) C4'-P energy: -140.985 bonds (distance) P-C4' energy: -132.282 flat angles C4'-P-C4' energy: -163.686 flat angles P-C4'-P energy: -109.748 tors. eta vs tors. theta energy: -189.075 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2167.063692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.063692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.555017 (E_RNA) where: Base-Base interactions energy: -1504.927 where: short stacking energy: -669.292 Base-Backbone interact. energy: -3.352 local terms energy: -659.276327 where: bonds (distance) C4'-P energy: -119.131 bonds (distance) P-C4' energy: -136.927 flat angles C4'-P-C4' energy: -154.408 flat angles P-C4'-P energy: -82.913 tors. eta vs tors. theta energy: -165.898 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2025.121741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.121741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.585714 (E_RNA) where: Base-Base interactions energy: -1380.314 where: short stacking energy: -599.484 Base-Backbone interact. energy: -1.314 local terms energy: -643.957071 where: bonds (distance) C4'-P energy: -124.832 bonds (distance) P-C4' energy: -147.398 flat angles C4'-P-C4' energy: -137.730 flat angles P-C4'-P energy: -115.799 tors. eta vs tors. theta energy: -118.199 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1697.862305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.862305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.230200 (E_RNA) where: Base-Base interactions energy: -1147.027 where: short stacking energy: -491.782 Base-Backbone interact. energy: -2.681 local terms energy: -549.522334 where: bonds (distance) C4'-P energy: -110.924 bonds (distance) P-C4' energy: -120.301 flat angles C4'-P-C4' energy: -144.792 flat angles P-C4'-P energy: -90.184 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1258.993145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.993145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.674759 (E_RNA) where: Base-Base interactions energy: -777.215 where: short stacking energy: -383.561 Base-Backbone interact. energy: 1.061 local terms energy: -483.521193 where: bonds (distance) C4'-P energy: -122.113 bonds (distance) P-C4' energy: -138.567 flat angles C4'-P-C4' energy: -115.555 flat angles P-C4'-P energy: -84.006 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -3066.039700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.039700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.291132 (E_RNA) where: Base-Base interactions energy: -2164.899 where: short stacking energy: -874.058 Base-Backbone interact. energy: -5.917 local terms energy: -895.474589 where: bonds (distance) C4'-P energy: -171.903 bonds (distance) P-C4' energy: -171.061 flat angles C4'-P-C4' energy: -173.886 flat angles P-C4'-P energy: -126.364 tors. eta vs tors. theta energy: -252.261 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2937.714354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.714354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.978664 (E_RNA) where: Base-Base interactions energy: -2093.576 where: short stacking energy: -864.219 Base-Backbone interact. energy: -0.480 local terms energy: -843.922265 where: bonds (distance) C4'-P energy: -149.084 bonds (distance) P-C4' energy: -159.405 flat angles C4'-P-C4' energy: -178.405 flat angles P-C4'-P energy: -118.762 tors. eta vs tors. theta energy: -238.266 Dist. restrs. and SS energy: 0.264 (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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2835.074399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.074399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.715998 (E_RNA) where: Base-Base interactions energy: -1976.376 where: short stacking energy: -848.179 Base-Backbone interact. energy: -4.172 local terms energy: -855.168872 where: bonds (distance) C4'-P energy: -150.447 bonds (distance) P-C4' energy: -155.529 flat angles C4'-P-C4' energy: -190.881 flat angles P-C4'-P energy: -118.550 tors. eta vs tors. theta energy: -239.762 Dist. restrs. and SS energy: 0.642 (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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2728.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.369914 (E_RNA) where: Base-Base interactions energy: -1876.468 where: short stacking energy: -814.669 Base-Backbone interact. energy: -1.120 local terms energy: -851.782175 where: bonds (distance) C4'-P energy: -162.228 bonds (distance) P-C4' energy: -160.285 flat angles C4'-P-C4' energy: -190.966 flat angles P-C4'-P energy: -109.946 tors. eta vs tors. theta energy: -228.356 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2528.203314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.203314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.154901 (E_RNA) where: Base-Base interactions energy: -1775.717 where: short stacking energy: -776.597 Base-Backbone interact. energy: -0.262 local terms energy: -753.176083 where: bonds (distance) C4'-P energy: -152.044 bonds (distance) P-C4' energy: -130.576 flat angles C4'-P-C4' energy: -157.297 flat angles P-C4'-P energy: -108.715 tors. eta vs tors. theta energy: -204.544 Dist. restrs. and SS energy: 0.952 (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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2396.091581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.091581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.221452 (E_RNA) where: Base-Base interactions energy: -1665.424 where: short stacking energy: -741.568 Base-Backbone interact. energy: -2.020 local terms energy: -729.778031 where: bonds (distance) C4'-P energy: -134.208 bonds (distance) P-C4' energy: -131.681 flat angles C4'-P-C4' energy: -156.296 flat angles P-C4'-P energy: -108.520 tors. eta vs tors. theta energy: -199.073 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2161.305867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.305867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.307385 (E_RNA) where: Base-Base interactions energy: -1477.300 where: short stacking energy: -655.567 Base-Backbone interact. energy: -0.963 local terms energy: -684.045142 where: bonds (distance) C4'-P energy: -120.653 bonds (distance) P-C4' energy: -137.537 flat angles C4'-P-C4' energy: -157.144 flat angles P-C4'-P energy: -99.341 tors. eta vs tors. theta energy: -169.370 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1943.511552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.511552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.223519 (E_RNA) where: Base-Base interactions energy: -1330.660 where: short stacking energy: -581.416 Base-Backbone interact. energy: -2.014 local terms energy: -611.549195 where: bonds (distance) C4'-P energy: -126.204 bonds (distance) P-C4' energy: -129.154 flat angles C4'-P-C4' energy: -137.282 flat angles P-C4'-P energy: -86.605 tors. eta vs tors. theta energy: -132.305 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1679.261164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.261164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.712143 (E_RNA) where: Base-Base interactions energy: -1102.963 where: short stacking energy: -493.385 Base-Backbone interact. energy: 2.522 local terms energy: -579.271271 where: bonds (distance) C4'-P energy: -105.561 bonds (distance) P-C4' energy: -139.923 flat angles C4'-P-C4' energy: -139.881 flat angles P-C4'-P energy: -91.729 tors. eta vs tors. theta energy: -102.176 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1263.338740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.226647 (E_RNA) where: Base-Base interactions energy: -761.546 where: short stacking energy: -379.447 Base-Backbone interact. energy: 1.887 local terms energy: -504.567818 where: bonds (distance) C4'-P energy: -123.659 bonds (distance) P-C4' energy: -128.125 flat angles C4'-P-C4' energy: -150.230 flat angles P-C4'-P energy: -69.723 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -3054.139890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.139890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.489547 (E_RNA) where: Base-Base interactions energy: -2152.600 where: short stacking energy: -857.928 Base-Backbone interact. energy: -4.360 local terms energy: -897.529672 where: bonds (distance) C4'-P energy: -171.197 bonds (distance) P-C4' energy: -152.648 flat angles C4'-P-C4' energy: -198.919 flat angles P-C4'-P energy: -140.969 tors. eta vs tors. theta energy: -233.796 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2953.867334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.867334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.586157 (E_RNA) where: Base-Base interactions energy: -2083.143 where: short stacking energy: -872.055 Base-Backbone interact. energy: -5.445 local terms energy: -865.997941 where: bonds (distance) C4'-P energy: -139.949 bonds (distance) P-C4' energy: -171.276 flat angles C4'-P-C4' energy: -179.661 flat angles P-C4'-P energy: -126.565 tors. eta vs tors. theta energy: -248.548 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2812.278518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.278518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.915581 (E_RNA) where: Base-Base interactions energy: -2013.448 where: short stacking energy: -858.170 Base-Backbone interact. energy: 1.751 local terms energy: -801.219145 where: bonds (distance) C4'-P energy: -133.001 bonds (distance) P-C4' energy: -137.979 flat angles C4'-P-C4' energy: -175.232 flat angles P-C4'-P energy: -112.410 tors. eta vs tors. theta energy: -242.597 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2738.287696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.287696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.766299 (E_RNA) where: Base-Base interactions energy: -1911.659 where: short stacking energy: -819.311 Base-Backbone interact. energy: 0.246 local terms energy: -827.353826 where: bonds (distance) C4'-P energy: -129.965 bonds (distance) P-C4' energy: -156.379 flat angles C4'-P-C4' energy: -185.616 flat angles P-C4'-P energy: -124.155 tors. eta vs tors. theta energy: -231.240 Dist. restrs. and SS energy: 0.479 (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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2559.140873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.140873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.896871 (E_RNA) where: Base-Base interactions energy: -1776.706 where: short stacking energy: -738.409 Base-Backbone interact. energy: -4.135 local terms energy: -779.056180 where: bonds (distance) C4'-P energy: -141.206 bonds (distance) P-C4' energy: -157.705 flat angles C4'-P-C4' energy: -164.794 flat angles P-C4'-P energy: -109.959 tors. eta vs tors. theta energy: -205.391 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2430.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.179397 (E_RNA) where: Base-Base interactions energy: -1692.114 where: short stacking energy: -735.466 Base-Backbone interact. energy: -2.169 local terms energy: -737.895678 where: bonds (distance) C4'-P energy: -140.277 bonds (distance) P-C4' energy: -155.311 flat angles C4'-P-C4' energy: -174.908 flat angles P-C4'-P energy: -93.087 tors. eta vs tors. theta energy: -174.313 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2113.240851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.240851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.799255 (E_RNA) where: Base-Base interactions energy: -1423.336 where: short stacking energy: -635.954 Base-Backbone interact. energy: 2.348 local terms energy: -692.811246 where: bonds (distance) C4'-P energy: -141.403 bonds (distance) P-C4' energy: -138.874 flat angles C4'-P-C4' energy: -165.941 flat angles P-C4'-P energy: -100.592 tors. eta vs tors. theta energy: -146.001 Dist. restrs. and SS energy: 0.558 (S_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: 384 Temperature: 1.250000 Total energy: -1999.349103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.349103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.475079 (E_RNA) where: Base-Base interactions energy: -1343.627 where: short stacking energy: -579.976 Base-Backbone interact. energy: -1.906 local terms energy: -654.941785 where: bonds (distance) C4'-P energy: -127.473 bonds (distance) P-C4' energy: -137.726 flat angles C4'-P-C4' energy: -150.447 flat angles P-C4'-P energy: -94.343 tors. eta vs tors. theta energy: -144.953 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1659.086771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.086771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.530386 (E_RNA) where: Base-Base interactions energy: -1125.023 where: short stacking energy: -504.163 Base-Backbone interact. energy: 2.902 local terms energy: -538.408686 where: bonds (distance) C4'-P energy: -118.764 bonds (distance) P-C4' energy: -132.639 flat angles C4'-P-C4' energy: -130.104 flat angles P-C4'-P energy: -58.472 tors. eta vs tors. theta energy: -98.430 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1266.106725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.106725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.551340 (E_RNA) where: Base-Base interactions energy: -758.370 where: short stacking energy: -372.983 Base-Backbone interact. energy: 0.306 local terms energy: -508.487339 where: bonds (distance) C4'-P energy: -129.253 bonds (distance) P-C4' energy: -160.124 flat angles C4'-P-C4' energy: -108.939 flat angles P-C4'-P energy: -70.636 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -3079.431744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.431744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.874859 (E_RNA) where: Base-Base interactions energy: -2175.051 where: short stacking energy: -885.317 Base-Backbone interact. energy: -0.741 local terms energy: -904.082474 where: bonds (distance) C4'-P energy: -160.827 bonds (distance) P-C4' energy: -167.683 flat angles C4'-P-C4' energy: -190.331 flat angles P-C4'-P energy: -143.984 tors. eta vs tors. theta energy: -241.257 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2913.409016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.409016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.705109 (E_RNA) where: Base-Base interactions energy: -2065.396 where: short stacking energy: -835.526 Base-Backbone interact. energy: -3.564 local terms energy: -844.744695 where: bonds (distance) C4'-P energy: -152.055 bonds (distance) P-C4' energy: -164.780 flat angles C4'-P-C4' energy: -188.439 flat angles P-C4'-P energy: -111.497 tors. eta vs tors. theta energy: -227.974 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2832.423505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.423505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.307472 (E_RNA) where: Base-Base interactions energy: -1992.681 where: short stacking energy: -855.605 Base-Backbone interact. energy: -0.108 local terms energy: -840.518607 where: bonds (distance) C4'-P energy: -155.956 bonds (distance) P-C4' energy: -153.263 flat angles C4'-P-C4' energy: -178.153 flat angles P-C4'-P energy: -116.970 tors. eta vs tors. theta energy: -236.176 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2707.943750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.943750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.857447 (E_RNA) where: Base-Base interactions energy: -1878.753 where: short stacking energy: -822.774 Base-Backbone interact. energy: -4.395 local terms energy: -825.709186 where: bonds (distance) C4'-P energy: -138.395 bonds (distance) P-C4' energy: -152.841 flat angles C4'-P-C4' energy: -183.110 flat angles P-C4'-P energy: -120.682 tors. eta vs tors. theta energy: -230.681 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2576.275753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.275753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.031337 (E_RNA) where: Base-Base interactions energy: -1773.435 where: short stacking energy: -756.685 Base-Backbone interact. energy: 1.110 local terms energy: -804.706609 where: bonds (distance) C4'-P energy: -160.652 bonds (distance) P-C4' energy: -141.739 flat angles C4'-P-C4' energy: -173.959 flat angles P-C4'-P energy: -118.513 tors. eta vs tors. theta energy: -209.843 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2379.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.323743 (E_RNA) where: Base-Base interactions energy: -1635.147 where: short stacking energy: -712.706 Base-Backbone interact. energy: -2.982 local terms energy: -746.194590 where: bonds (distance) C4'-P energy: -135.194 bonds (distance) P-C4' energy: -139.521 flat angles C4'-P-C4' energy: -182.969 flat angles P-C4'-P energy: -100.411 tors. eta vs tors. theta energy: -188.099 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2027.855355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.855355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.134405 (E_RNA) where: Base-Base interactions energy: -1346.012 where: short stacking energy: -587.449 Base-Backbone interact. energy: 2.344 local terms energy: -685.465839 where: bonds (distance) C4'-P energy: -128.360 bonds (distance) P-C4' energy: -157.979 flat angles C4'-P-C4' energy: -164.629 flat angles P-C4'-P energy: -103.205 tors. eta vs tors. theta energy: -131.293 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1998.677632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.015032 (E_RNA) where: Base-Base interactions energy: -1410.706 where: short stacking energy: -610.948 Base-Backbone interact. energy: 0.540 local terms energy: -588.848889 where: bonds (distance) C4'-P energy: -98.554 bonds (distance) P-C4' energy: -145.065 flat angles C4'-P-C4' energy: -128.740 flat angles P-C4'-P energy: -93.872 tors. eta vs tors. theta energy: -122.619 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1629.157574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.157574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.301375 (E_RNA) where: Base-Base interactions energy: -1069.539 where: short stacking energy: -459.721 Base-Backbone interact. energy: 3.485 local terms energy: -565.247612 where: bonds (distance) C4'-P energy: -115.191 bonds (distance) P-C4' energy: -138.103 flat angles C4'-P-C4' energy: -153.745 flat angles P-C4'-P energy: -70.909 tors. eta vs tors. theta energy: -87.300 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1271.368711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.368711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.889394 (E_RNA) where: Base-Base interactions energy: -784.222 where: short stacking energy: -369.839 Base-Backbone interact. energy: -4.419 local terms energy: -484.248051 where: bonds (distance) C4'-P energy: -122.839 bonds (distance) P-C4' energy: -145.964 flat angles C4'-P-C4' energy: -119.231 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -3051.873617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.873617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.237195 (E_RNA) where: Base-Base interactions energy: -2148.818 where: short stacking energy: -876.411 Base-Backbone interact. energy: -2.795 local terms energy: -900.624088 where: bonds (distance) C4'-P energy: -171.378 bonds (distance) P-C4' energy: -175.357 flat angles C4'-P-C4' energy: -187.857 flat angles P-C4'-P energy: -120.302 tors. eta vs tors. theta energy: -245.729 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2965.179718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.179718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.329446 (E_RNA) where: Base-Base interactions energy: -2089.120 where: short stacking energy: -866.852 Base-Backbone interact. energy: 0.195 local terms energy: -876.403936 where: bonds (distance) C4'-P energy: -150.355 bonds (distance) P-C4' energy: -155.419 flat angles C4'-P-C4' energy: -192.253 flat angles P-C4'-P energy: -137.032 tors. eta vs tors. theta energy: -241.345 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2810.202378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.202378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.766046 (E_RNA) where: Base-Base interactions energy: -1957.050 where: short stacking energy: -837.931 Base-Backbone interact. energy: 0.333 local terms energy: -854.048583 where: bonds (distance) C4'-P energy: -153.601 bonds (distance) P-C4' energy: -146.354 flat angles C4'-P-C4' energy: -196.291 flat angles P-C4'-P energy: -132.041 tors. eta vs tors. theta energy: -225.762 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2741.102941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.102941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.976120 (E_RNA) where: Base-Base interactions energy: -1921.979 where: short stacking energy: -798.571 Base-Backbone interact. energy: 0.301 local terms energy: -820.298308 where: bonds (distance) C4'-P energy: -156.208 bonds (distance) P-C4' energy: -147.253 flat angles C4'-P-C4' energy: -184.131 flat angles P-C4'-P energy: -112.851 tors. eta vs tors. theta energy: -219.856 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2553.113524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.113524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.521876 (E_RNA) where: Base-Base interactions energy: -1781.701 where: short stacking energy: -762.804 Base-Backbone interact. energy: -2.543 local terms energy: -769.278104 where: bonds (distance) C4'-P energy: -129.448 bonds (distance) P-C4' energy: -143.690 flat angles C4'-P-C4' energy: -178.057 flat angles P-C4'-P energy: -117.624 tors. eta vs tors. theta energy: -200.460 Dist. restrs. and SS energy: 0.408 (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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2371.677469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.677469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.484277 (E_RNA) where: Base-Base interactions energy: -1637.744 where: short stacking energy: -750.176 Base-Backbone interact. energy: 1.422 local terms energy: -736.161584 where: bonds (distance) C4'-P energy: -119.904 bonds (distance) P-C4' energy: -142.690 flat angles C4'-P-C4' energy: -176.852 flat angles P-C4'-P energy: -104.336 tors. eta vs tors. theta energy: -192.379 Dist. restrs. and SS energy: 0.807 (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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2079.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.497690 (E_RNA) where: Base-Base interactions energy: -1420.802 where: short stacking energy: -606.246 Base-Backbone interact. energy: -0.225 local terms energy: -659.471237 where: bonds (distance) C4'-P energy: -141.012 bonds (distance) P-C4' energy: -116.480 flat angles C4'-P-C4' energy: -180.702 flat angles P-C4'-P energy: -92.905 tors. eta vs tors. theta energy: -128.372 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1917.702985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.702985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.158641 (E_RNA) where: Base-Base interactions energy: -1251.602 where: short stacking energy: -540.268 Base-Backbone interact. energy: -0.965 local terms energy: -665.591666 where: bonds (distance) C4'-P energy: -167.541 bonds (distance) P-C4' energy: -140.370 flat angles C4'-P-C4' energy: -157.867 flat angles P-C4'-P energy: -93.386 tors. eta vs tors. theta energy: -106.428 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1619.244868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.244868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.250215 (E_RNA) where: Base-Base interactions energy: -1055.716 where: short stacking energy: -489.420 Base-Backbone interact. energy: 7.842 local terms energy: -572.375956 where: bonds (distance) C4'-P energy: -132.061 bonds (distance) P-C4' energy: -140.755 flat angles C4'-P-C4' energy: -121.829 flat angles P-C4'-P energy: -75.417 tors. eta vs tors. theta energy: -102.315 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1298.560882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.560882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.377992 (E_RNA) where: Base-Base interactions energy: -782.357 where: short stacking energy: -373.776 Base-Backbone interact. energy: 2.322 local terms energy: -520.343340 where: bonds (distance) C4'-P energy: -119.917 bonds (distance) P-C4' energy: -135.389 flat angles C4'-P-C4' energy: -124.731 flat angles P-C4'-P energy: -85.833 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -3061.186737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.186737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.342354 (E_RNA) where: Base-Base interactions energy: -2163.947 where: short stacking energy: -896.628 Base-Backbone interact. energy: -5.936 local terms energy: -891.459485 where: bonds (distance) C4'-P energy: -176.021 bonds (distance) P-C4' energy: -159.244 flat angles C4'-P-C4' energy: -199.946 flat angles P-C4'-P energy: -110.278 tors. eta vs tors. theta energy: -245.971 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2950.153764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.153764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.349481 (E_RNA) where: Base-Base interactions energy: -2063.808 where: short stacking energy: -880.792 Base-Backbone interact. energy: -1.797 local terms energy: -884.744837 where: bonds (distance) C4'-P energy: -138.490 bonds (distance) P-C4' energy: -182.204 flat angles C4'-P-C4' energy: -185.699 flat angles P-C4'-P energy: -134.087 tors. eta vs tors. theta energy: -244.265 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2815.396064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.396064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.214246 (E_RNA) where: Base-Base interactions energy: -1967.730 where: short stacking energy: -849.219 Base-Backbone interact. energy: -2.021 local terms energy: -846.463342 where: bonds (distance) C4'-P energy: -136.538 bonds (distance) P-C4' energy: -163.975 flat angles C4'-P-C4' energy: -179.962 flat angles P-C4'-P energy: -120.813 tors. eta vs tors. theta energy: -245.174 Dist. restrs. and SS energy: 0.818 (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: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2713.464276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.464276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.074752 (E_RNA) where: Base-Base interactions energy: -1888.361 where: short stacking energy: -838.777 Base-Backbone interact. energy: -5.459 local terms energy: -820.254741 where: bonds (distance) C4'-P energy: -141.089 bonds (distance) P-C4' energy: -143.029 flat angles C4'-P-C4' energy: -176.252 flat angles P-C4'-P energy: -113.906 tors. eta vs tors. theta energy: -245.979 Dist. restrs. and SS energy: 0.610 (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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2563.415280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.415280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.657048 (E_RNA) where: Base-Base interactions energy: -1765.625 where: short stacking energy: -771.767 Base-Backbone interact. energy: -5.077 local terms energy: -792.955616 where: bonds (distance) C4'-P energy: -139.594 bonds (distance) P-C4' energy: -151.841 flat angles C4'-P-C4' energy: -165.506 flat angles P-C4'-P energy: -113.207 tors. eta vs tors. theta energy: -222.807 Dist. restrs. and SS energy: 0.242 (S_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: 387 Temperature: 1.150000 Total energy: -2390.770376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.770376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.466731 (E_RNA) where: Base-Base interactions energy: -1620.849 where: short stacking energy: -748.209 Base-Backbone interact. energy: -2.722 local terms energy: -768.895535 where: bonds (distance) C4'-P energy: -135.332 bonds (distance) P-C4' energy: -155.408 flat angles C4'-P-C4' energy: -155.547 flat angles P-C4'-P energy: -122.166 tors. eta vs tors. theta energy: -200.443 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2107.688256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.688256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.089394 (E_RNA) where: Base-Base interactions energy: -1433.006 where: short stacking energy: -623.278 Base-Backbone interact. energy: -3.447 local terms energy: -671.636110 where: bonds (distance) C4'-P energy: -123.356 bonds (distance) P-C4' energy: -131.242 flat angles C4'-P-C4' energy: -168.864 flat angles P-C4'-P energy: -95.145 tors. eta vs tors. theta energy: -153.029 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1976.371137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.371137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.279527 (E_RNA) where: Base-Base interactions energy: -1338.017 where: short stacking energy: -593.413 Base-Backbone interact. energy: -1.155 local terms energy: -638.107437 where: bonds (distance) C4'-P energy: -118.219 bonds (distance) P-C4' energy: -155.178 flat angles C4'-P-C4' energy: -158.608 flat angles P-C4'-P energy: -80.732 tors. eta vs tors. theta energy: -125.371 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1626.004179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.004179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.705796 (E_RNA) where: Base-Base interactions energy: -1069.471 where: short stacking energy: -507.128 Base-Backbone interact. energy: 1.843 local terms energy: -559.077375 where: bonds (distance) C4'-P energy: -94.149 bonds (distance) P-C4' energy: -146.584 flat angles C4'-P-C4' energy: -151.848 flat angles P-C4'-P energy: -69.465 tors. eta vs tors. theta energy: -97.032 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1283.591554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.591554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.297991 (E_RNA) where: Base-Base interactions energy: -757.093 where: short stacking energy: -396.788 Base-Backbone interact. energy: 0.994 local terms energy: -528.198879 where: bonds (distance) C4'-P energy: -126.081 bonds (distance) P-C4' energy: -143.300 flat angles C4'-P-C4' energy: -117.145 flat angles P-C4'-P energy: -86.858 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.706 (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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -3045.812861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.812861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.558974 (E_RNA) where: Base-Base interactions energy: -2161.273 where: short stacking energy: -889.716 Base-Backbone interact. energy: -7.133 local terms energy: -878.153186 where: bonds (distance) C4'-P energy: -140.367 bonds (distance) P-C4' energy: -172.112 flat angles C4'-P-C4' energy: -206.244 flat angles P-C4'-P energy: -123.453 tors. eta vs tors. theta energy: -235.977 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2922.860309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.860309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.325955 (E_RNA) where: Base-Base interactions energy: -2048.708 where: short stacking energy: -830.000 Base-Backbone interact. energy: -1.237 local terms energy: -873.381039 where: bonds (distance) C4'-P energy: -171.640 bonds (distance) P-C4' energy: -166.707 flat angles C4'-P-C4' energy: -192.668 flat angles P-C4'-P energy: -117.429 tors. eta vs tors. theta energy: -224.938 Dist. restrs. and SS energy: 0.466 (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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2781.600350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.600350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.114331 (E_RNA) where: Base-Base interactions energy: -1949.985 where: short stacking energy: -838.858 Base-Backbone interact. energy: -3.952 local terms energy: -828.176819 where: bonds (distance) C4'-P energy: -143.184 bonds (distance) P-C4' energy: -154.330 flat angles C4'-P-C4' energy: -164.784 flat angles P-C4'-P energy: -128.372 tors. eta vs tors. theta energy: -237.507 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2734.842145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.842145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.156452 (E_RNA) where: Base-Base interactions energy: -1912.626 where: short stacking energy: -825.904 Base-Backbone interact. energy: -0.921 local terms energy: -821.609125 where: bonds (distance) C4'-P energy: -152.333 bonds (distance) P-C4' energy: -155.904 flat angles C4'-P-C4' energy: -170.005 flat angles P-C4'-P energy: -120.053 tors. eta vs tors. theta energy: -223.314 Dist. restrs. and SS energy: 0.314 (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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2583.659611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.659611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.992378 (E_RNA) where: Base-Base interactions energy: -1768.883 where: short stacking energy: -739.430 Base-Backbone interact. energy: -4.698 local terms energy: -810.411200 where: bonds (distance) C4'-P energy: -157.544 bonds (distance) P-C4' energy: -161.427 flat angles C4'-P-C4' energy: -176.851 flat angles P-C4'-P energy: -109.349 tors. eta vs tors. theta energy: -205.240 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2413.727580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.727580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.042873 (E_RNA) where: Base-Base interactions energy: -1658.038 where: short stacking energy: -719.455 Base-Backbone interact. energy: -2.586 local terms energy: -756.418805 where: bonds (distance) C4'-P energy: -130.414 bonds (distance) P-C4' energy: -149.939 flat angles C4'-P-C4' energy: -168.033 flat angles P-C4'-P energy: -109.473 tors. eta vs tors. theta energy: -198.560 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2155.984309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.984309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.719604 (E_RNA) where: Base-Base interactions energy: -1508.987 where: short stacking energy: -642.444 Base-Backbone interact. energy: -3.489 local terms energy: -644.244188 where: bonds (distance) C4'-P energy: -110.529 bonds (distance) P-C4' energy: -136.756 flat angles C4'-P-C4' energy: -155.507 flat angles P-C4'-P energy: -85.406 tors. eta vs tors. theta energy: -156.047 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2017.780426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.780426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.136225 (E_RNA) where: Base-Base interactions energy: -1402.537 where: short stacking energy: -625.659 Base-Backbone interact. energy: 1.362 local terms energy: -616.961040 where: bonds (distance) C4'-P energy: -109.873 bonds (distance) P-C4' energy: -131.962 flat angles C4'-P-C4' energy: -152.952 flat angles P-C4'-P energy: -83.988 tors. eta vs tors. theta energy: -138.185 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1725.297507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.297507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.447675 (E_RNA) where: Base-Base interactions energy: -1161.007 where: short stacking energy: -517.793 Base-Backbone interact. energy: -1.318 local terms energy: -564.122517 where: bonds (distance) C4'-P energy: -113.439 bonds (distance) P-C4' energy: -153.425 flat angles C4'-P-C4' energy: -117.842 flat angles P-C4'-P energy: -75.125 tors. eta vs tors. theta energy: -104.292 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1283.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.408440 (E_RNA) where: Base-Base interactions energy: -764.746 where: short stacking energy: -374.722 Base-Backbone interact. energy: -0.539 local terms energy: -519.124169 where: bonds (distance) C4'-P energy: -131.333 bonds (distance) P-C4' energy: -136.370 flat angles C4'-P-C4' energy: -128.333 flat angles P-C4'-P energy: -71.073 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -3061.434625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.434625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.362824 (E_RNA) where: Base-Base interactions energy: -2167.457 where: short stacking energy: -900.646 Base-Backbone interact. energy: -0.568 local terms energy: -894.338418 where: bonds (distance) C4'-P energy: -162.407 bonds (distance) P-C4' energy: -178.840 flat angles C4'-P-C4' energy: -179.045 flat angles P-C4'-P energy: -132.481 tors. eta vs tors. theta energy: -241.566 Dist. restrs. and SS energy: 0.928 (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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2990.021553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.021553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.579931 (E_RNA) where: Base-Base interactions energy: -2141.333 where: short stacking energy: -883.866 Base-Backbone interact. energy: -1.406 local terms energy: -847.841228 where: bonds (distance) C4'-P energy: -159.390 bonds (distance) P-C4' energy: -152.978 flat angles C4'-P-C4' energy: -176.810 flat angles P-C4'-P energy: -121.845 tors. eta vs tors. theta energy: -236.818 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2795.268891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.268891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.074162 (E_RNA) where: Base-Base interactions energy: -1948.444 where: short stacking energy: -806.622 Base-Backbone interact. energy: -3.610 local terms energy: -844.020012 where: bonds (distance) C4'-P energy: -145.642 bonds (distance) P-C4' energy: -165.354 flat angles C4'-P-C4' energy: -179.791 flat angles P-C4'-P energy: -123.837 tors. eta vs tors. theta energy: -229.396 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2701.184264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.184264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.603032 (E_RNA) where: Base-Base interactions energy: -1906.536 where: short stacking energy: -804.826 Base-Backbone interact. energy: 1.116 local terms energy: -796.183923 where: bonds (distance) C4'-P energy: -140.922 bonds (distance) P-C4' energy: -148.146 flat angles C4'-P-C4' energy: -169.558 flat angles P-C4'-P energy: -110.438 tors. eta vs tors. theta energy: -227.121 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2539.966759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.966759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.512691 (E_RNA) where: Base-Base interactions energy: -1768.438 where: short stacking energy: -756.974 Base-Backbone interact. energy: -3.900 local terms energy: -768.174902 where: bonds (distance) C4'-P energy: -137.446 bonds (distance) P-C4' energy: -151.466 flat angles C4'-P-C4' energy: -175.676 flat angles P-C4'-P energy: -110.564 tors. eta vs tors. theta energy: -193.023 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2383.343069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.343069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.030387 (E_RNA) where: Base-Base interactions energy: -1648.282 where: short stacking energy: -723.769 Base-Backbone interact. energy: -2.215 local terms energy: -740.533523 where: bonds (distance) C4'-P energy: -124.818 bonds (distance) P-C4' energy: -162.865 flat angles C4'-P-C4' energy: -162.530 flat angles P-C4'-P energy: -115.749 tors. eta vs tors. theta energy: -174.573 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2139.111634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.111634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.240642 (E_RNA) where: Base-Base interactions energy: -1463.834 where: short stacking energy: -629.660 Base-Backbone interact. energy: 4.662 local terms energy: -681.068392 where: bonds (distance) C4'-P energy: -154.150 bonds (distance) P-C4' energy: -140.944 flat angles C4'-P-C4' energy: -152.833 flat angles P-C4'-P energy: -82.183 tors. eta vs tors. theta energy: -150.959 Dist. restrs. and SS energy: 1.129 (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: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1995.557721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.557721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.330105 (E_RNA) where: Base-Base interactions energy: -1363.099 where: short stacking energy: -584.318 Base-Backbone interact. energy: -1.300 local terms energy: -631.930940 where: bonds (distance) C4'-P energy: -119.214 bonds (distance) P-C4' energy: -134.138 flat angles C4'-P-C4' energy: -141.838 flat angles P-C4'-P energy: -92.514 tors. eta vs tors. theta energy: -144.227 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1653.942356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.942356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.967475 (E_RNA) where: Base-Base interactions energy: -1064.764 where: short stacking energy: -471.429 Base-Backbone interact. energy: -0.420 local terms energy: -589.783669 where: bonds (distance) C4'-P energy: -131.543 bonds (distance) P-C4' energy: -153.027 flat angles C4'-P-C4' energy: -135.977 flat angles P-C4'-P energy: -86.837 tors. eta vs tors. theta energy: -82.399 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1242.051342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.051342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.769024 (E_RNA) where: Base-Base interactions energy: -743.118 where: short stacking energy: -371.666 Base-Backbone interact. energy: 4.739 local terms energy: -505.390004 where: bonds (distance) C4'-P energy: -113.597 bonds (distance) P-C4' energy: -139.333 flat angles C4'-P-C4' energy: -120.506 flat angles P-C4'-P energy: -87.044 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -3038.278552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.278552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.487424 (E_RNA) where: Base-Base interactions energy: -2159.883 where: short stacking energy: -905.677 Base-Backbone interact. energy: -5.471 local terms energy: -873.132965 where: bonds (distance) C4'-P energy: -155.395 bonds (distance) P-C4' energy: -157.245 flat angles C4'-P-C4' energy: -191.265 flat angles P-C4'-P energy: -120.699 tors. eta vs tors. theta energy: -248.528 Dist. restrs. and SS energy: 0.209 (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: 390 Temperature: 0.950000 Total energy: -2999.342609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.342609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.506899 (E_RNA) where: Base-Base interactions energy: -2105.295 where: short stacking energy: -873.174 Base-Backbone interact. energy: -6.346 local terms energy: -887.865710 where: bonds (distance) C4'-P energy: -162.470 bonds (distance) P-C4' energy: -177.069 flat angles C4'-P-C4' energy: -190.406 flat angles P-C4'-P energy: -113.568 tors. eta vs tors. theta energy: -244.352 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2816.014158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.014158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.631173 (E_RNA) where: Base-Base interactions energy: -1962.153 where: short stacking energy: -846.112 Base-Backbone interact. energy: -6.046 local terms energy: -848.431398 where: bonds (distance) C4'-P energy: -150.265 bonds (distance) P-C4' energy: -166.872 flat angles C4'-P-C4' energy: -177.949 flat angles P-C4'-P energy: -121.868 tors. eta vs tors. theta energy: -231.476 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2729.116067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.116067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.889588 (E_RNA) where: Base-Base interactions energy: -1877.780 where: short stacking energy: -834.394 Base-Backbone interact. energy: -2.143 local terms energy: -849.966624 where: bonds (distance) C4'-P energy: -140.271 bonds (distance) P-C4' energy: -160.907 flat angles C4'-P-C4' energy: -186.764 flat angles P-C4'-P energy: -119.105 tors. eta vs tors. theta energy: -242.920 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2453.824749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.824749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.264041 (E_RNA) where: Base-Base interactions energy: -1681.545 where: short stacking energy: -723.491 Base-Backbone interact. energy: -1.023 local terms energy: -771.696505 where: bonds (distance) C4'-P energy: -141.727 bonds (distance) P-C4' energy: -146.718 flat angles C4'-P-C4' energy: -159.413 flat angles P-C4'-P energy: -119.215 tors. eta vs tors. theta energy: -204.622 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2294.589739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.589739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.371379 (E_RNA) where: Base-Base interactions energy: -1598.929 where: short stacking energy: -703.633 Base-Backbone interact. energy: -1.212 local terms energy: -695.230416 where: bonds (distance) C4'-P energy: -125.366 bonds (distance) P-C4' energy: -135.659 flat angles C4'-P-C4' energy: -162.746 flat angles P-C4'-P energy: -98.241 tors. eta vs tors. theta energy: -173.218 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2227.680238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.680238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.177380 (E_RNA) where: Base-Base interactions energy: -1517.435 where: short stacking energy: -652.490 Base-Backbone interact. energy: 0.880 local terms energy: -711.622337 where: bonds (distance) C4'-P energy: -135.323 bonds (distance) P-C4' energy: -132.389 flat angles C4'-P-C4' energy: -169.868 flat angles P-C4'-P energy: -104.864 tors. eta vs tors. theta energy: -169.177 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2038.236054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.236054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.070487 (E_RNA) where: Base-Base interactions energy: -1366.262 where: short stacking energy: -602.767 Base-Backbone interact. energy: 0.500 local terms energy: -673.308882 where: bonds (distance) C4'-P energy: -123.924 bonds (distance) P-C4' energy: -152.456 flat angles C4'-P-C4' energy: -160.314 flat angles P-C4'-P energy: -90.818 tors. eta vs tors. theta energy: -145.797 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1648.656443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.656443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.904036 (E_RNA) where: Base-Base interactions energy: -1047.245 where: short stacking energy: -486.733 Base-Backbone interact. energy: -1.748 local terms energy: -600.911184 where: bonds (distance) C4'-P energy: -118.067 bonds (distance) P-C4' energy: -138.932 flat angles C4'-P-C4' energy: -163.086 flat angles P-C4'-P energy: -77.324 tors. eta vs tors. theta energy: -103.502 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1267.711376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.711376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.825828 (E_RNA) where: Base-Base interactions energy: -780.400 where: short stacking energy: -401.383 Base-Backbone interact. energy: 6.009 local terms energy: -494.435445 where: bonds (distance) C4'-P energy: -95.932 bonds (distance) P-C4' energy: -143.931 flat angles C4'-P-C4' energy: -139.868 flat angles P-C4'-P energy: -70.379 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 1.114 (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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -3066.718909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.718909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.903907 (E_RNA) where: Base-Base interactions energy: -2191.510 where: short stacking energy: -911.712 Base-Backbone interact. energy: -3.298 local terms energy: -872.095719 where: bonds (distance) C4'-P energy: -157.713 bonds (distance) P-C4' energy: -152.094 flat angles C4'-P-C4' energy: -188.559 flat angles P-C4'-P energy: -133.589 tors. eta vs tors. theta energy: -240.141 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -3016.819692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.819692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.290066 (E_RNA) where: Base-Base interactions energy: -2151.247 where: short stacking energy: -878.161 Base-Backbone interact. energy: -1.513 local terms energy: -864.530666 where: bonds (distance) C4'-P energy: -159.998 bonds (distance) P-C4' energy: -152.425 flat angles C4'-P-C4' energy: -182.179 flat angles P-C4'-P energy: -115.305 tors. eta vs tors. theta energy: -254.624 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2817.962933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.962933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.443356 (E_RNA) where: Base-Base interactions energy: -1972.399 where: short stacking energy: -858.862 Base-Backbone interact. energy: -4.514 local terms energy: -841.530440 where: bonds (distance) C4'-P energy: -146.659 bonds (distance) P-C4' energy: -164.007 flat angles C4'-P-C4' energy: -176.266 flat angles P-C4'-P energy: -118.415 tors. eta vs tors. theta energy: -236.183 Dist. restrs. and SS energy: 0.480 (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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2725.388991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.388991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.880530 (E_RNA) where: Base-Base interactions energy: -1889.192 where: short stacking energy: -836.221 Base-Backbone interact. energy: -1.410 local terms energy: -835.278260 where: bonds (distance) C4'-P energy: -149.713 bonds (distance) P-C4' energy: -152.815 flat angles C4'-P-C4' energy: -191.703 flat angles P-C4'-P energy: -104.694 tors. eta vs tors. theta energy: -236.354 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2589.984575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.984575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.265091 (E_RNA) where: Base-Base interactions energy: -1802.883 where: short stacking energy: -750.808 Base-Backbone interact. energy: -3.219 local terms energy: -784.162716 where: bonds (distance) C4'-P energy: -137.481 bonds (distance) P-C4' energy: -166.456 flat angles C4'-P-C4' energy: -165.479 flat angles P-C4'-P energy: -107.744 tors. eta vs tors. theta energy: -207.002 Dist. restrs. and SS energy: 0.281 (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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2310.872947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.872947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.836441 (E_RNA) where: Base-Base interactions energy: -1569.052 where: short stacking energy: -663.556 Base-Backbone interact. energy: -2.617 local terms energy: -740.167393 where: bonds (distance) C4'-P energy: -139.542 bonds (distance) P-C4' energy: -159.472 flat angles C4'-P-C4' energy: -172.620 flat angles P-C4'-P energy: -97.826 tors. eta vs tors. theta energy: -170.707 Dist. restrs. and SS energy: 0.963 (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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2213.684254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.684254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.498393 (E_RNA) where: Base-Base interactions energy: -1527.131 where: short stacking energy: -694.894 Base-Backbone interact. energy: -2.365 local terms energy: -685.001704 where: bonds (distance) C4'-P energy: -118.358 bonds (distance) P-C4' energy: -144.415 flat angles C4'-P-C4' energy: -150.005 flat angles P-C4'-P energy: -92.588 tors. eta vs tors. theta energy: -179.636 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2134.563636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.563636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.297140 (E_RNA) where: Base-Base interactions energy: -1491.747 where: short stacking energy: -629.197 Base-Backbone interact. energy: -5.510 local terms energy: -638.040838 where: bonds (distance) C4'-P energy: -105.663 bonds (distance) P-C4' energy: -137.846 flat angles C4'-P-C4' energy: -144.944 flat angles P-C4'-P energy: -100.036 tors. eta vs tors. theta energy: -149.552 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1588.866188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.866188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.790587 (E_RNA) where: Base-Base interactions energy: -1022.358 where: short stacking energy: -460.964 Base-Backbone interact. energy: 3.606 local terms energy: -571.038170 where: bonds (distance) C4'-P energy: -142.417 bonds (distance) P-C4' energy: -125.307 flat angles C4'-P-C4' energy: -162.662 flat angles P-C4'-P energy: -75.066 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1325.659118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.659118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.322693 (E_RNA) where: Base-Base interactions energy: -784.016 where: short stacking energy: -382.339 Base-Backbone interact. energy: -3.887 local terms energy: -538.419277 where: bonds (distance) C4'-P energy: -125.496 bonds (distance) P-C4' energy: -141.243 flat angles C4'-P-C4' energy: -131.459 flat angles P-C4'-P energy: -79.296 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -3087.242601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.242601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.594432 (E_RNA) where: Base-Base interactions energy: -2185.597 where: short stacking energy: -887.205 Base-Backbone interact. energy: -4.759 local terms energy: -897.238487 where: bonds (distance) C4'-P energy: -176.716 bonds (distance) P-C4' energy: -162.708 flat angles C4'-P-C4' energy: -188.943 flat angles P-C4'-P energy: -118.810 tors. eta vs tors. theta energy: -250.062 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2971.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.198435 (E_RNA) where: Base-Base interactions energy: -2126.349 where: short stacking energy: -869.243 Base-Backbone interact. energy: -3.576 local terms energy: -842.273273 where: bonds (distance) C4'-P energy: -157.396 bonds (distance) P-C4' energy: -149.457 flat angles C4'-P-C4' energy: -180.962 flat angles P-C4'-P energy: -113.532 tors. eta vs tors. theta energy: -240.926 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2843.279992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.279992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.552269 (E_RNA) where: Base-Base interactions energy: -1967.889 where: short stacking energy: -843.890 Base-Backbone interact. energy: -3.639 local terms energy: -872.024477 where: bonds (distance) C4'-P energy: -158.080 bonds (distance) P-C4' energy: -170.599 flat angles C4'-P-C4' energy: -175.123 flat angles P-C4'-P energy: -131.648 tors. eta vs tors. theta energy: -236.576 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2718.398438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.398438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.877518 (E_RNA) where: Base-Base interactions energy: -1883.338 where: short stacking energy: -808.312 Base-Backbone interact. energy: -6.507 local terms energy: -829.033139 where: bonds (distance) C4'-P energy: -145.931 bonds (distance) P-C4' energy: -154.326 flat angles C4'-P-C4' energy: -185.089 flat angles P-C4'-P energy: -117.195 tors. eta vs tors. theta energy: -226.493 Dist. restrs. and SS energy: 0.479 (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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2587.320907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.320907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.570351 (E_RNA) where: Base-Base interactions energy: -1816.650 where: short stacking energy: -791.205 Base-Backbone interact. energy: -5.117 local terms energy: -765.803797 where: bonds (distance) C4'-P energy: -129.639 bonds (distance) P-C4' energy: -154.953 flat angles C4'-P-C4' energy: -160.592 flat angles P-C4'-P energy: -100.075 tors. eta vs tors. theta energy: -220.544 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2341.881482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.881482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.922590 (E_RNA) where: Base-Base interactions energy: -1618.426 where: short stacking energy: -667.310 Base-Backbone interact. energy: -4.188 local terms energy: -720.308291 where: bonds (distance) C4'-P energy: -133.164 bonds (distance) P-C4' energy: -150.214 flat angles C4'-P-C4' energy: -162.276 flat angles P-C4'-P energy: -109.259 tors. eta vs tors. theta energy: -165.396 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2169.063657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.063657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.873575 (E_RNA) where: Base-Base interactions energy: -1478.983 where: short stacking energy: -639.859 Base-Backbone interact. energy: -1.329 local terms energy: -689.561150 where: bonds (distance) C4'-P energy: -136.781 bonds (distance) P-C4' energy: -150.841 flat angles C4'-P-C4' energy: -155.380 flat angles P-C4'-P energy: -104.631 tors. eta vs tors. theta energy: -141.928 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2062.312303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.312303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.462813 (E_RNA) where: Base-Base interactions energy: -1442.315 where: short stacking energy: -610.824 Base-Backbone interact. energy: 1.213 local terms energy: -622.361246 where: bonds (distance) C4'-P energy: -130.250 bonds (distance) P-C4' energy: -106.054 flat angles C4'-P-C4' energy: -135.217 flat angles P-C4'-P energy: -101.018 tors. eta vs tors. theta energy: -149.822 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1625.479677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.479677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.652405 (E_RNA) where: Base-Base interactions energy: -1056.372 where: short stacking energy: -475.721 Base-Backbone interact. energy: -1.407 local terms energy: -567.873763 where: bonds (distance) C4'-P energy: -118.723 bonds (distance) P-C4' energy: -137.031 flat angles C4'-P-C4' energy: -141.031 flat angles P-C4'-P energy: -93.073 tors. eta vs tors. theta energy: -78.016 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1261.401657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.401657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.637119 (E_RNA) where: Base-Base interactions energy: -754.080 where: short stacking energy: -351.109 Base-Backbone interact. energy: -2.812 local terms energy: -505.745173 where: bonds (distance) C4'-P energy: -139.218 bonds (distance) P-C4' energy: -148.243 flat angles C4'-P-C4' energy: -110.081 flat angles P-C4'-P energy: -71.941 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -3047.513962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.513962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.874585 (E_RNA) where: Base-Base interactions energy: -2158.333 where: short stacking energy: -913.833 Base-Backbone interact. energy: -1.684 local terms energy: -887.857764 where: bonds (distance) C4'-P energy: -153.189 bonds (distance) P-C4' energy: -172.675 flat angles C4'-P-C4' energy: -186.232 flat angles P-C4'-P energy: -124.721 tors. eta vs tors. theta energy: -251.040 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2950.381964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.381964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.812144 (E_RNA) where: Base-Base interactions energy: -2093.749 where: short stacking energy: -861.308 Base-Backbone interact. energy: -4.243 local terms energy: -852.820488 where: bonds (distance) C4'-P energy: -153.933 bonds (distance) P-C4' energy: -160.718 flat angles C4'-P-C4' energy: -180.692 flat angles P-C4'-P energy: -129.540 tors. eta vs tors. theta energy: -227.937 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2826.239854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.239854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.662128 (E_RNA) where: Base-Base interactions energy: -1982.437 where: short stacking energy: -863.380 Base-Backbone interact. energy: -2.773 local terms energy: -841.452055 where: bonds (distance) C4'-P energy: -141.127 bonds (distance) P-C4' energy: -151.083 flat angles C4'-P-C4' energy: -187.410 flat angles P-C4'-P energy: -120.708 tors. eta vs tors. theta energy: -241.124 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2676.363629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.363629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.047172 (E_RNA) where: Base-Base interactions energy: -1827.896 where: short stacking energy: -797.434 Base-Backbone interact. energy: 1.933 local terms energy: -851.083882 where: bonds (distance) C4'-P energy: -147.996 bonds (distance) P-C4' energy: -169.908 flat angles C4'-P-C4' energy: -186.545 flat angles P-C4'-P energy: -123.807 tors. eta vs tors. theta energy: -222.828 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2591.524301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.524301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.200443 (E_RNA) where: Base-Base interactions energy: -1812.323 where: short stacking energy: -763.885 Base-Backbone interact. energy: -4.210 local terms energy: -775.668120 where: bonds (distance) C4'-P energy: -130.116 bonds (distance) P-C4' energy: -147.280 flat angles C4'-P-C4' energy: -168.069 flat angles P-C4'-P energy: -102.600 tors. eta vs tors. theta energy: -227.603 Dist. restrs. and SS energy: 0.676 (S_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: 393 Temperature: 1.150000 Total energy: -2298.908179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.908179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.901193 (E_RNA) where: Base-Base interactions energy: -1601.677 where: short stacking energy: -694.209 Base-Backbone interact. energy: -3.763 local terms energy: -694.461016 where: bonds (distance) C4'-P energy: -132.913 bonds (distance) P-C4' energy: -146.875 flat angles C4'-P-C4' energy: -158.771 flat angles P-C4'-P energy: -90.268 tors. eta vs tors. theta energy: -165.633 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2237.651532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.651532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.184052 (E_RNA) where: Base-Base interactions energy: -1526.366 where: short stacking energy: -647.686 Base-Backbone interact. energy: -0.771 local terms energy: -711.047000 where: bonds (distance) C4'-P energy: -143.519 bonds (distance) P-C4' energy: -151.459 flat angles C4'-P-C4' energy: -151.973 flat angles P-C4'-P energy: -94.023 tors. eta vs tors. theta energy: -170.073 Dist. restrs. and SS energy: 0.533 (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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1999.286036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.286036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.653587 (E_RNA) where: Base-Base interactions energy: -1363.789 where: short stacking energy: -588.344 Base-Backbone interact. energy: -1.749 local terms energy: -634.115384 where: bonds (distance) C4'-P energy: -123.074 bonds (distance) P-C4' energy: -138.920 flat angles C4'-P-C4' energy: -149.045 flat angles P-C4'-P energy: -84.441 tors. eta vs tors. theta energy: -138.636 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1720.701469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.701469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.937381 (E_RNA) where: Base-Base interactions energy: -1111.421 where: short stacking energy: -508.020 Base-Backbone interact. energy: 2.486 local terms energy: -613.001662 where: bonds (distance) C4'-P energy: -142.516 bonds (distance) P-C4' energy: -132.621 flat angles C4'-P-C4' energy: -135.392 flat angles P-C4'-P energy: -90.116 tors. eta vs tors. theta energy: -112.356 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1260.888499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.888499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.128413 (E_RNA) where: Base-Base interactions energy: -778.930 where: short stacking energy: -391.236 Base-Backbone interact. energy: 1.812 local terms energy: -485.010677 where: bonds (distance) C4'-P energy: -125.196 bonds (distance) P-C4' energy: -137.269 flat angles C4'-P-C4' energy: -113.701 flat angles P-C4'-P energy: -63.219 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -3064.185581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.185581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.514242 (E_RNA) where: Base-Base interactions energy: -2152.264 where: short stacking energy: -899.872 Base-Backbone interact. energy: -1.864 local terms energy: -910.386000 where: bonds (distance) C4'-P energy: -165.843 bonds (distance) P-C4' energy: -171.318 flat angles C4'-P-C4' energy: -194.199 flat angles P-C4'-P energy: -128.521 tors. eta vs tors. theta energy: -250.505 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -3000.500543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.500543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.620442 (E_RNA) where: Base-Base interactions energy: -2118.139 where: short stacking energy: -875.885 Base-Backbone interact. energy: -2.590 local terms energy: -879.891102 where: bonds (distance) C4'-P energy: -147.585 bonds (distance) P-C4' energy: -160.387 flat angles C4'-P-C4' energy: -196.631 flat angles P-C4'-P energy: -133.486 tors. eta vs tors. theta energy: -241.802 Dist. restrs. and SS energy: 0.120 (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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2821.274424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.274424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.735762 (E_RNA) where: Base-Base interactions energy: -1964.706 where: short stacking energy: -851.405 Base-Backbone interact. energy: -3.391 local terms energy: -853.638581 where: bonds (distance) C4'-P energy: -154.535 bonds (distance) P-C4' energy: -140.180 flat angles C4'-P-C4' energy: -193.588 flat angles P-C4'-P energy: -127.219 tors. eta vs tors. theta energy: -238.116 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2664.623241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.623241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.030041 (E_RNA) where: Base-Base interactions energy: -1829.703 where: short stacking energy: -794.204 Base-Backbone interact. energy: -3.565 local terms energy: -831.762349 where: bonds (distance) C4'-P energy: -129.606 bonds (distance) P-C4' energy: -162.878 flat angles C4'-P-C4' energy: -186.502 flat angles P-C4'-P energy: -124.217 tors. eta vs tors. theta energy: -228.560 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2615.464646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.464646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.840627 (E_RNA) where: Base-Base interactions energy: -1818.342 where: short stacking energy: -744.169 Base-Backbone interact. energy: -1.052 local terms energy: -796.446951 where: bonds (distance) C4'-P energy: -136.035 bonds (distance) P-C4' energy: -154.856 flat angles C4'-P-C4' energy: -181.102 flat angles P-C4'-P energy: -108.548 tors. eta vs tors. theta energy: -215.906 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2301.035804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.035804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.893766 (E_RNA) where: Base-Base interactions energy: -1590.309 where: short stacking energy: -683.593 Base-Backbone interact. energy: -2.740 local terms energy: -708.844783 where: bonds (distance) C4'-P energy: -132.669 bonds (distance) P-C4' energy: -145.618 flat angles C4'-P-C4' energy: -156.005 flat angles P-C4'-P energy: -101.388 tors. eta vs tors. theta energy: -173.165 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2231.936409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.936409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.777582 (E_RNA) where: Base-Base interactions energy: -1556.193 where: short stacking energy: -644.436 Base-Backbone interact. energy: -1.642 local terms energy: -674.942406 where: bonds (distance) C4'-P energy: -135.717 bonds (distance) P-C4' energy: -125.411 flat angles C4'-P-C4' energy: -149.419 flat angles P-C4'-P energy: -100.925 tors. eta vs tors. theta energy: -163.471 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1969.023421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.023421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.582881 (E_RNA) where: Base-Base interactions energy: -1326.885 where: short stacking energy: -561.219 Base-Backbone interact. energy: -1.495 local terms energy: -641.202695 where: bonds (distance) C4'-P energy: -143.492 bonds (distance) P-C4' energy: -145.130 flat angles C4'-P-C4' energy: -144.882 flat angles P-C4'-P energy: -80.714 tors. eta vs tors. theta energy: -126.985 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1767.724023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.724023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.490151 (E_RNA) where: Base-Base interactions energy: -1168.915 where: short stacking energy: -549.694 Base-Backbone interact. energy: -4.611 local terms energy: -594.964534 where: bonds (distance) C4'-P energy: -131.858 bonds (distance) P-C4' energy: -144.572 flat angles C4'-P-C4' energy: -133.373 flat angles P-C4'-P energy: -92.459 tors. eta vs tors. theta energy: -92.702 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1293.177734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.177734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.192798 (E_RNA) where: Base-Base interactions energy: -828.991 where: short stacking energy: -395.946 Base-Backbone interact. energy: 2.430 local terms energy: -467.632239 where: bonds (distance) C4'-P energy: -111.873 bonds (distance) P-C4' energy: -136.724 flat angles C4'-P-C4' energy: -107.521 flat angles P-C4'-P energy: -58.736 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -3029.609905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.609905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.085630 (E_RNA) where: Base-Base interactions energy: -2136.067 where: short stacking energy: -900.054 Base-Backbone interact. energy: -3.854 local terms energy: -890.165047 where: bonds (distance) C4'-P energy: -162.417 bonds (distance) P-C4' energy: -171.701 flat angles C4'-P-C4' energy: -194.726 flat angles P-C4'-P energy: -122.057 tors. eta vs tors. theta energy: -239.264 Dist. restrs. and SS energy: 0.476 (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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2976.849551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.849551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.003497 (E_RNA) where: Base-Base interactions energy: -2142.476 where: short stacking energy: -853.677 Base-Backbone interact. energy: -2.090 local terms energy: -832.437643 where: bonds (distance) C4'-P energy: -145.080 bonds (distance) P-C4' energy: -155.482 flat angles C4'-P-C4' energy: -183.014 flat angles P-C4'-P energy: -121.507 tors. eta vs tors. theta energy: -227.354 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2826.267338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.267338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.609591 (E_RNA) where: Base-Base interactions energy: -1995.079 where: short stacking energy: -863.199 Base-Backbone interact. energy: -3.833 local terms energy: -827.698236 where: bonds (distance) C4'-P energy: -123.153 bonds (distance) P-C4' energy: -165.143 flat angles C4'-P-C4' energy: -186.154 flat angles P-C4'-P energy: -111.358 tors. eta vs tors. theta energy: -241.891 Dist. restrs. and SS energy: 0.342 (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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2662.772257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.772257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.960948 (E_RNA) where: Base-Base interactions energy: -1860.637 where: short stacking energy: -798.516 Base-Backbone interact. energy: -2.771 local terms energy: -800.552415 where: bonds (distance) C4'-P energy: -146.808 bonds (distance) P-C4' energy: -157.006 flat angles C4'-P-C4' energy: -166.337 flat angles P-C4'-P energy: -118.208 tors. eta vs tors. theta energy: -212.194 Dist. restrs. and SS energy: 1.189 (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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2583.915925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.915925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.191432 (E_RNA) where: Base-Base interactions energy: -1784.378 where: short stacking energy: -781.470 Base-Backbone interact. energy: -4.839 local terms energy: -794.974177 where: bonds (distance) C4'-P energy: -152.835 bonds (distance) P-C4' energy: -144.720 flat angles C4'-P-C4' energy: -165.943 flat angles P-C4'-P energy: -101.393 tors. eta vs tors. theta energy: -230.084 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2381.329263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.329263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.075313 (E_RNA) where: Base-Base interactions energy: -1613.065 where: short stacking energy: -690.935 Base-Backbone interact. energy: -1.425 local terms energy: -767.585701 where: bonds (distance) C4'-P energy: -167.085 bonds (distance) P-C4' energy: -155.095 flat angles C4'-P-C4' energy: -155.841 flat angles P-C4'-P energy: -103.277 tors. eta vs tors. theta energy: -186.289 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2235.264608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.264608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.855593 (E_RNA) where: Base-Base interactions energy: -1531.470 where: short stacking energy: -679.152 Base-Backbone interact. energy: -4.486 local terms energy: -700.899940 where: bonds (distance) C4'-P energy: -133.019 bonds (distance) P-C4' energy: -145.371 flat angles C4'-P-C4' energy: -156.309 flat angles P-C4'-P energy: -92.015 tors. eta vs tors. theta energy: -174.185 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2063.794864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.794864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.824395 (E_RNA) where: Base-Base interactions energy: -1438.061 where: short stacking energy: -603.645 Base-Backbone interact. energy: -0.872 local terms energy: -625.891396 where: bonds (distance) C4'-P energy: -110.552 bonds (distance) P-C4' energy: -129.719 flat angles C4'-P-C4' energy: -142.352 flat angles P-C4'-P energy: -96.437 tors. eta vs tors. theta energy: -146.831 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1645.095513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.095513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.906887 (E_RNA) where: Base-Base interactions energy: -1058.952 where: short stacking energy: -464.088 Base-Backbone interact. energy: 7.649 local terms energy: -595.603292 where: bonds (distance) C4'-P energy: -134.040 bonds (distance) P-C4' energy: -145.331 flat angles C4'-P-C4' energy: -135.469 flat angles P-C4'-P energy: -80.714 tors. eta vs tors. theta energy: -100.049 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1318.899156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.899156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.061844 (E_RNA) where: Base-Base interactions energy: -821.013 where: short stacking energy: -419.709 Base-Backbone interact. energy: 0.604 local terms energy: -499.652737 where: bonds (distance) C4'-P energy: -134.683 bonds (distance) P-C4' energy: -116.565 flat angles C4'-P-C4' energy: -110.663 flat angles P-C4'-P energy: -79.691 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -3080.452477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.452477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.558656 (E_RNA) where: Base-Base interactions energy: -2188.108 where: short stacking energy: -912.438 Base-Backbone interact. energy: -6.012 local terms energy: -886.438626 where: bonds (distance) C4'-P energy: -150.611 bonds (distance) P-C4' energy: -168.120 flat angles C4'-P-C4' energy: -193.681 flat angles P-C4'-P energy: -126.611 tors. eta vs tors. theta energy: -247.416 Dist. restrs. and SS energy: 0.106 (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: 396 Temperature: 0.950000 Total energy: -2929.527692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.527692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.043425 (E_RNA) where: Base-Base interactions energy: -2085.862 where: short stacking energy: -857.210 Base-Backbone interact. energy: -0.070 local terms energy: -844.111423 where: bonds (distance) C4'-P energy: -150.935 bonds (distance) P-C4' energy: -173.577 flat angles C4'-P-C4' energy: -178.932 flat angles P-C4'-P energy: -117.349 tors. eta vs tors. theta energy: -223.319 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2840.745446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.745446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.488453 (E_RNA) where: Base-Base interactions energy: -1990.890 where: short stacking energy: -830.364 Base-Backbone interact. energy: -4.519 local terms energy: -846.079414 where: bonds (distance) C4'-P energy: -152.247 bonds (distance) P-C4' energy: -169.634 flat angles C4'-P-C4' energy: -170.569 flat angles P-C4'-P energy: -116.869 tors. eta vs tors. theta energy: -236.760 Dist. restrs. and SS energy: 0.743 (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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2656.902602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.219736 (E_RNA) where: Base-Base interactions energy: -1892.255 where: short stacking energy: -795.736 Base-Backbone interact. energy: -4.718 local terms energy: -760.246910 where: bonds (distance) C4'-P energy: -128.601 bonds (distance) P-C4' energy: -135.555 flat angles C4'-P-C4' energy: -170.573 flat angles P-C4'-P energy: -112.416 tors. eta vs tors. theta energy: -213.102 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2645.182139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.182139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.688948 (E_RNA) where: Base-Base interactions energy: -1873.464 where: short stacking energy: -790.790 Base-Backbone interact. energy: -3.468 local terms energy: -768.756504 where: bonds (distance) C4'-P energy: -137.965 bonds (distance) P-C4' energy: -143.269 flat angles C4'-P-C4' energy: -165.039 flat angles P-C4'-P energy: -103.142 tors. eta vs tors. theta energy: -219.342 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2364.908396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.908396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.788787 (E_RNA) where: Base-Base interactions energy: -1610.305 where: short stacking energy: -729.726 Base-Backbone interact. energy: -1.734 local terms energy: -753.749548 where: bonds (distance) C4'-P energy: -135.966 bonds (distance) P-C4' energy: -148.984 flat angles C4'-P-C4' energy: -172.639 flat angles P-C4'-P energy: -110.707 tors. eta vs tors. theta energy: -185.454 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2231.341300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.341300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.915109 (E_RNA) where: Base-Base interactions energy: -1564.395 where: short stacking energy: -655.799 Base-Backbone interact. energy: 6.415 local terms energy: -674.935497 where: bonds (distance) C4'-P energy: -121.088 bonds (distance) P-C4' energy: -133.079 flat angles C4'-P-C4' energy: -155.254 flat angles P-C4'-P energy: -99.413 tors. eta vs tors. theta energy: -166.101 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2105.964093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.964093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.332766 (E_RNA) where: Base-Base interactions energy: -1411.137 where: short stacking energy: -607.454 Base-Backbone interact. energy: 1.117 local terms energy: -697.312747 where: bonds (distance) C4'-P energy: -122.234 bonds (distance) P-C4' energy: -151.383 flat angles C4'-P-C4' energy: -156.863 flat angles P-C4'-P energy: -103.262 tors. eta vs tors. theta energy: -163.571 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1662.264113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.264113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.953073 (E_RNA) where: Base-Base interactions energy: -1120.187 where: short stacking energy: -495.770 Base-Backbone interact. energy: -0.283 local terms energy: -542.483842 where: bonds (distance) C4'-P energy: -135.137 bonds (distance) P-C4' energy: -149.171 flat angles C4'-P-C4' energy: -122.775 flat angles P-C4'-P energy: -64.794 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1338.456772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.456772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.557251 (E_RNA) where: Base-Base interactions energy: -819.224 where: short stacking energy: -385.174 Base-Backbone interact. energy: 0.333 local terms energy: -520.666182 where: bonds (distance) C4'-P energy: -129.618 bonds (distance) P-C4' energy: -127.330 flat angles C4'-P-C4' energy: -137.199 flat angles P-C4'-P energy: -71.078 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 1.100 (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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -3088.542791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.542791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.747203 (E_RNA) where: Base-Base interactions energy: -2194.603 where: short stacking energy: -896.169 Base-Backbone interact. energy: -2.184 local terms energy: -891.960446 where: bonds (distance) C4'-P energy: -163.885 bonds (distance) P-C4' energy: -175.765 flat angles C4'-P-C4' energy: -190.444 flat angles P-C4'-P energy: -118.429 tors. eta vs tors. theta energy: -243.437 Dist. restrs. and SS energy: 0.204 (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: 397 Temperature: 0.950000 Total energy: -2960.821717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.821717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.019146 (E_RNA) where: Base-Base interactions energy: -2088.139 where: short stacking energy: -848.392 Base-Backbone interact. energy: 0.032 local terms energy: -872.911582 where: bonds (distance) C4'-P energy: -161.835 bonds (distance) P-C4' energy: -160.767 flat angles C4'-P-C4' energy: -181.689 flat angles P-C4'-P energy: -130.990 tors. eta vs tors. theta energy: -237.630 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2802.464860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.464860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.814066 (E_RNA) where: Base-Base interactions energy: -1944.787 where: short stacking energy: -848.050 Base-Backbone interact. energy: -2.053 local terms energy: -855.974418 where: bonds (distance) C4'-P energy: -157.112 bonds (distance) P-C4' energy: -160.325 flat angles C4'-P-C4' energy: -175.749 flat angles P-C4'-P energy: -108.827 tors. eta vs tors. theta energy: -253.961 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2725.827499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.827499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.303328 (E_RNA) where: Base-Base interactions energy: -1905.802 where: short stacking energy: -843.508 Base-Backbone interact. energy: -3.145 local terms energy: -817.356108 where: bonds (distance) C4'-P energy: -139.911 bonds (distance) P-C4' energy: -159.595 flat angles C4'-P-C4' energy: -166.572 flat angles P-C4'-P energy: -121.224 tors. eta vs tors. theta energy: -230.054 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2582.405997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.405997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.129617 (E_RNA) where: Base-Base interactions energy: -1819.565 where: short stacking energy: -758.803 Base-Backbone interact. energy: 0.142 local terms energy: -763.706586 where: bonds (distance) C4'-P energy: -141.313 bonds (distance) P-C4' energy: -131.386 flat angles C4'-P-C4' energy: -186.873 flat angles P-C4'-P energy: -103.387 tors. eta vs tors. theta energy: -200.747 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2395.257427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.257427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.606280 (E_RNA) where: Base-Base interactions energy: -1650.304 where: short stacking energy: -729.716 Base-Backbone interact. energy: 0.164 local terms energy: -745.465736 where: bonds (distance) C4'-P energy: -124.980 bonds (distance) P-C4' energy: -155.037 flat angles C4'-P-C4' energy: -161.337 flat angles P-C4'-P energy: -113.507 tors. eta vs tors. theta energy: -190.604 Dist. restrs. and SS energy: 0.349 (S_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: 397 Temperature: 1.200000 Total energy: -2186.519990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.519990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.056253 (E_RNA) where: Base-Base interactions energy: -1495.008 where: short stacking energy: -655.905 Base-Backbone interact. energy: -1.026 local terms energy: -691.022520 where: bonds (distance) C4'-P energy: -127.739 bonds (distance) P-C4' energy: -136.937 flat angles C4'-P-C4' energy: -175.038 flat angles P-C4'-P energy: -88.372 tors. eta vs tors. theta energy: -162.936 Dist. restrs. and SS energy: 0.536 (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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2073.489793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.489793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.552847 (E_RNA) where: Base-Base interactions energy: -1422.367 where: short stacking energy: -603.387 Base-Backbone interact. energy: -2.116 local terms energy: -650.070155 where: bonds (distance) C4'-P energy: -138.697 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -135.865 flat angles P-C4'-P energy: -78.077 tors. eta vs tors. theta energy: -160.716 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1682.113720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.113720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.047182 (E_RNA) where: Base-Base interactions energy: -1107.170 where: short stacking energy: -507.066 Base-Backbone interact. energy: 1.869 local terms energy: -577.745978 where: bonds (distance) C4'-P energy: -153.119 bonds (distance) P-C4' energy: -131.780 flat angles C4'-P-C4' energy: -139.834 flat angles P-C4'-P energy: -65.118 tors. eta vs tors. theta energy: -87.894 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1321.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.906692 (E_RNA) where: Base-Base interactions energy: -817.452 where: short stacking energy: -383.550 Base-Backbone interact. energy: -0.039 local terms energy: -504.415453 where: bonds (distance) C4'-P energy: -137.293 bonds (distance) P-C4' energy: -127.723 flat angles C4'-P-C4' energy: -115.480 flat angles P-C4'-P energy: -69.463 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -3062.155988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.155988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.632612 (E_RNA) where: Base-Base interactions energy: -2147.363 where: short stacking energy: -908.234 Base-Backbone interact. energy: -5.567 local terms energy: -909.702669 where: bonds (distance) C4'-P energy: -159.113 bonds (distance) P-C4' energy: -172.719 flat angles C4'-P-C4' energy: -195.649 flat angles P-C4'-P energy: -128.917 tors. eta vs tors. theta energy: -253.305 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2970.722753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.722753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.179643 (E_RNA) where: Base-Base interactions energy: -2063.266 where: short stacking energy: -850.424 Base-Backbone interact. energy: -1.868 local terms energy: -906.045870 where: bonds (distance) C4'-P energy: -171.584 bonds (distance) P-C4' energy: -172.199 flat angles C4'-P-C4' energy: -198.967 flat angles P-C4'-P energy: -128.242 tors. eta vs tors. theta energy: -235.054 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2762.462063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.462063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.843390 (E_RNA) where: Base-Base interactions energy: -1936.364 where: short stacking energy: -830.246 Base-Backbone interact. energy: -5.122 local terms energy: -821.357053 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -128.651 flat angles C4'-P-C4' energy: -186.641 flat angles P-C4'-P energy: -130.775 tors. eta vs tors. theta energy: -233.396 Dist. restrs. and SS energy: 0.381 (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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2731.820894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.820894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.936723 (E_RNA) where: Base-Base interactions energy: -1900.149 where: short stacking energy: -844.131 Base-Backbone interact. energy: -3.597 local terms energy: -829.191126 where: bonds (distance) C4'-P energy: -141.031 bonds (distance) P-C4' energy: -145.640 flat angles C4'-P-C4' energy: -174.359 flat angles P-C4'-P energy: -117.934 tors. eta vs tors. theta energy: -250.227 Dist. restrs. and SS energy: 1.116 (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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2553.578857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.578857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.252269 (E_RNA) where: Base-Base interactions energy: -1785.134 where: short stacking energy: -747.988 Base-Backbone interact. energy: -1.514 local terms energy: -767.604720 where: bonds (distance) C4'-P energy: -148.930 bonds (distance) P-C4' energy: -144.672 flat angles C4'-P-C4' energy: -170.228 flat angles P-C4'-P energy: -93.003 tors. eta vs tors. theta energy: -210.771 Dist. restrs. and SS energy: 0.673 (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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2331.728850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.728850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.064169 (E_RNA) where: Base-Base interactions energy: -1616.272 where: short stacking energy: -732.945 Base-Backbone interact. energy: 7.407 local terms energy: -723.199304 where: bonds (distance) C4'-P energy: -130.357 bonds (distance) P-C4' energy: -134.856 flat angles C4'-P-C4' energy: -164.655 flat angles P-C4'-P energy: -112.303 tors. eta vs tors. theta energy: -181.029 Dist. restrs. and SS energy: 0.335 (S_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: 398 Temperature: 1.200000 Total energy: -2115.582901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.582901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.097443 (E_RNA) where: Base-Base interactions energy: -1446.528 where: short stacking energy: -635.793 Base-Backbone interact. energy: 1.547 local terms energy: -671.116512 where: bonds (distance) C4'-P energy: -137.373 bonds (distance) P-C4' energy: -150.684 flat angles C4'-P-C4' energy: -143.859 flat angles P-C4'-P energy: -80.139 tors. eta vs tors. theta energy: -159.061 Dist. restrs. and SS energy: 0.515 (S_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: 398 Temperature: 1.250000 Total energy: -2137.564978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.564978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.824984 (E_RNA) where: Base-Base interactions energy: -1445.027 where: short stacking energy: -619.157 Base-Backbone interact. energy: 0.253 local terms energy: -694.051221 where: bonds (distance) C4'-P energy: -150.247 bonds (distance) P-C4' energy: -150.619 flat angles C4'-P-C4' energy: -156.265 flat angles P-C4'-P energy: -85.566 tors. eta vs tors. theta energy: -151.354 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1642.007601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.007601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.851658 (E_RNA) where: Base-Base interactions energy: -1101.191 where: short stacking energy: -516.336 Base-Backbone interact. energy: 3.898 local terms energy: -546.559463 where: bonds (distance) C4'-P energy: -108.512 bonds (distance) P-C4' energy: -134.957 flat angles C4'-P-C4' energy: -132.118 flat angles P-C4'-P energy: -83.789 tors. eta vs tors. theta energy: -87.184 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1291.109007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.109007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.415106 (E_RNA) where: Base-Base interactions energy: -811.631 where: short stacking energy: -398.233 Base-Backbone interact. energy: 4.997 local terms energy: -489.781742 where: bonds (distance) C4'-P energy: -122.027 bonds (distance) P-C4' energy: -114.121 flat angles C4'-P-C4' energy: -123.858 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -3072.149779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.149779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.822722 (E_RNA) where: Base-Base interactions energy: -2156.337 where: short stacking energy: -914.585 Base-Backbone interact. energy: -2.913 local terms energy: -913.572734 where: bonds (distance) C4'-P energy: -172.032 bonds (distance) P-C4' energy: -164.092 flat angles C4'-P-C4' energy: -187.733 flat angles P-C4'-P energy: -136.325 tors. eta vs tors. theta energy: -253.391 Dist. restrs. and SS energy: 0.673 (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: 399 Temperature: 0.950000 Total energy: -2962.293064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.293064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.624487 (E_RNA) where: Base-Base interactions energy: -2100.028 where: short stacking energy: -861.634 Base-Backbone interact. energy: -2.629 local terms energy: -859.967464 where: bonds (distance) C4'-P energy: -156.025 bonds (distance) P-C4' energy: -157.778 flat angles C4'-P-C4' energy: -192.638 flat angles P-C4'-P energy: -118.388 tors. eta vs tors. theta energy: -235.138 Dist. restrs. and SS energy: 0.331 (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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2773.519664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.519664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.207321 (E_RNA) where: Base-Base interactions energy: -1937.246 where: short stacking energy: -841.249 Base-Backbone interact. energy: -4.024 local terms energy: -832.937814 where: bonds (distance) C4'-P energy: -134.247 bonds (distance) P-C4' energy: -155.661 flat angles C4'-P-C4' energy: -187.798 flat angles P-C4'-P energy: -114.920 tors. eta vs tors. theta energy: -240.312 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2755.892427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.892427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.217238 (E_RNA) where: Base-Base interactions energy: -1897.877 where: short stacking energy: -829.240 Base-Backbone interact. energy: -2.083 local terms energy: -856.257303 where: bonds (distance) C4'-P energy: -156.709 bonds (distance) P-C4' energy: -154.985 flat angles C4'-P-C4' energy: -182.656 flat angles P-C4'-P energy: -114.908 tors. eta vs tors. theta energy: -247.000 Dist. restrs. and SS energy: 0.325 (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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2541.078712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.078712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.518057 (E_RNA) where: Base-Base interactions energy: -1743.395 where: short stacking energy: -726.118 Base-Backbone interact. energy: -3.130 local terms energy: -794.992440 where: bonds (distance) C4'-P energy: -155.711 bonds (distance) P-C4' energy: -145.633 flat angles C4'-P-C4' energy: -170.227 flat angles P-C4'-P energy: -120.559 tors. eta vs tors. theta energy: -202.863 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2377.520572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.520572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.019086 (E_RNA) where: Base-Base interactions energy: -1633.526 where: short stacking energy: -692.389 Base-Backbone interact. energy: 2.951 local terms energy: -747.443212 where: bonds (distance) C4'-P energy: -158.570 bonds (distance) P-C4' energy: -141.549 flat angles C4'-P-C4' energy: -170.119 flat angles P-C4'-P energy: -93.011 tors. eta vs tors. theta energy: -184.194 Dist. restrs. and SS energy: 0.499 (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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2098.966191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.966191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.878802 (E_RNA) where: Base-Base interactions energy: -1459.093 where: short stacking energy: -627.459 Base-Backbone interact. energy: 3.839 local terms energy: -644.625197 where: bonds (distance) C4'-P energy: -138.831 bonds (distance) P-C4' energy: -122.761 flat angles C4'-P-C4' energy: -152.420 flat angles P-C4'-P energy: -95.523 tors. eta vs tors. theta energy: -135.090 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2065.290054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.290054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.039585 (E_RNA) where: Base-Base interactions energy: -1384.724 where: short stacking energy: -570.858 Base-Backbone interact. energy: -4.151 local terms energy: -678.165255 where: bonds (distance) C4'-P energy: -156.845 bonds (distance) P-C4' energy: -136.662 flat angles C4'-P-C4' energy: -145.522 flat angles P-C4'-P energy: -98.218 tors. eta vs tors. theta energy: -140.919 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1765.550606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.550606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.055181 (E_RNA) where: Base-Base interactions energy: -1186.699 where: short stacking energy: -509.086 Base-Backbone interact. energy: -0.902 local terms energy: -578.454176 where: bonds (distance) C4'-P energy: -128.659 bonds (distance) P-C4' energy: -128.247 flat angles C4'-P-C4' energy: -141.240 flat angles P-C4'-P energy: -82.192 tors. eta vs tors. theta energy: -98.117 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1305.261903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.261903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.070473 (E_RNA) where: Base-Base interactions energy: -762.566 where: short stacking energy: -411.462 Base-Backbone interact. energy: -3.231 local terms energy: -541.273273 where: bonds (distance) C4'-P energy: -138.036 bonds (distance) P-C4' energy: -124.257 flat angles C4'-P-C4' energy: -122.274 flat angles P-C4'-P energy: -90.495 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -3032.712505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.712505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.215697 (E_RNA) where: Base-Base interactions energy: -2126.257 where: short stacking energy: -886.564 Base-Backbone interact. energy: 6.255 local terms energy: -913.213301 where: bonds (distance) C4'-P energy: -165.257 bonds (distance) P-C4' energy: -170.415 flat angles C4'-P-C4' energy: -202.464 flat angles P-C4'-P energy: -122.947 tors. eta vs tors. theta energy: -252.131 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2977.574282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.574282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.479661 (E_RNA) where: Base-Base interactions energy: -2100.130 where: short stacking energy: -860.939 Base-Backbone interact. energy: -4.360 local terms energy: -873.990108 where: bonds (distance) C4'-P energy: -158.782 bonds (distance) P-C4' energy: -167.728 flat angles C4'-P-C4' energy: -178.117 flat angles P-C4'-P energy: -133.378 tors. eta vs tors. theta energy: -235.986 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2797.411040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.411040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.107877 (E_RNA) where: Base-Base interactions energy: -1958.718 where: short stacking energy: -834.579 Base-Backbone interact. energy: -2.926 local terms energy: -836.464080 where: bonds (distance) C4'-P energy: -152.411 bonds (distance) P-C4' energy: -157.443 flat angles C4'-P-C4' energy: -169.134 flat angles P-C4'-P energy: -129.520 tors. eta vs tors. theta energy: -227.955 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2711.763084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.763084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.345073 (E_RNA) where: Base-Base interactions energy: -1911.953 where: short stacking energy: -794.485 Base-Backbone interact. energy: 2.650 local terms energy: -803.042790 where: bonds (distance) C4'-P energy: -164.131 bonds (distance) P-C4' energy: -147.184 flat angles C4'-P-C4' energy: -168.640 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -227.510 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2542.175812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.175812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.628691 (E_RNA) where: Base-Base interactions energy: -1735.186 where: short stacking energy: -773.412 Base-Backbone interact. energy: -1.455 local terms energy: -805.987102 where: bonds (distance) C4'-P energy: -141.101 bonds (distance) P-C4' energy: -165.971 flat angles C4'-P-C4' energy: -154.502 flat angles P-C4'-P energy: -135.171 tors. eta vs tors. theta energy: -209.243 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2410.021240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.021240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.228456 (E_RNA) where: Base-Base interactions energy: -1649.865 where: short stacking energy: -713.077 Base-Backbone interact. energy: 1.141 local terms energy: -761.503983 where: bonds (distance) C4'-P energy: -137.109 bonds (distance) P-C4' energy: -147.417 flat angles C4'-P-C4' energy: -161.399 flat angles P-C4'-P energy: -119.704 tors. eta vs tors. theta energy: -195.874 Dist. restrs. and SS energy: 0.207 (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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2085.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.019265 (E_RNA) where: Base-Base interactions energy: -1408.741 where: short stacking energy: -634.193 Base-Backbone interact. energy: -2.112 local terms energy: -675.166288 where: bonds (distance) C4'-P energy: -133.722 bonds (distance) P-C4' energy: -151.192 flat angles C4'-P-C4' energy: -143.251 flat angles P-C4'-P energy: -97.501 tors. eta vs tors. theta energy: -149.501 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2138.598453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.598453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.381530 (E_RNA) where: Base-Base interactions energy: -1464.410 where: short stacking energy: -634.544 Base-Backbone interact. energy: -3.461 local terms energy: -672.510398 where: bonds (distance) C4'-P energy: -137.938 bonds (distance) P-C4' energy: -139.332 flat angles C4'-P-C4' energy: -156.781 flat angles P-C4'-P energy: -105.423 tors. eta vs tors. theta energy: -133.037 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1808.173443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.173443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.561066 (E_RNA) where: Base-Base interactions energy: -1223.239 where: short stacking energy: -525.595 Base-Backbone interact. energy: 1.489 local terms energy: -586.810775 where: bonds (distance) C4'-P energy: -114.393 bonds (distance) P-C4' energy: -131.986 flat angles C4'-P-C4' energy: -158.879 flat angles P-C4'-P energy: -63.380 tors. eta vs tors. theta energy: -118.172 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1272.599663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.599663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.960067 (E_RNA) where: Base-Base interactions energy: -775.203 where: short stacking energy: -379.070 Base-Backbone interact. energy: -0.016 local terms energy: -497.741057 where: bonds (distance) C4'-P energy: -120.475 bonds (distance) P-C4' energy: -132.142 flat angles C4'-P-C4' energy: -142.240 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.360 (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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -3050.198109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.198109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.378919 (E_RNA) where: Base-Base interactions energy: -2159.246 where: short stacking energy: -884.310 Base-Backbone interact. energy: -3.798 local terms energy: -887.334592 where: bonds (distance) C4'-P energy: -169.429 bonds (distance) P-C4' energy: -167.588 flat angles C4'-P-C4' energy: -177.539 flat angles P-C4'-P energy: -130.130 tors. eta vs tors. theta energy: -242.649 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2927.303522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.303522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.899311 (E_RNA) where: Base-Base interactions energy: -2024.902 where: short stacking energy: -854.601 Base-Backbone interact. energy: -1.633 local terms energy: -901.364715 where: bonds (distance) C4'-P energy: -164.735 bonds (distance) P-C4' energy: -178.237 flat angles C4'-P-C4' energy: -195.020 flat angles P-C4'-P energy: -131.628 tors. eta vs tors. theta energy: -231.745 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2836.576252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.576252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.028052 (E_RNA) where: Base-Base interactions energy: -1959.178 where: short stacking energy: -852.576 Base-Backbone interact. energy: -4.034 local terms energy: -873.816025 where: bonds (distance) C4'-P energy: -160.442 bonds (distance) P-C4' energy: -149.884 flat angles C4'-P-C4' energy: -194.326 flat angles P-C4'-P energy: -117.489 tors. eta vs tors. theta energy: -251.674 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2720.501698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.501698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.462372 (E_RNA) where: Base-Base interactions energy: -1895.615 where: short stacking energy: -799.047 Base-Backbone interact. energy: -4.521 local terms energy: -821.326725 where: bonds (distance) C4'-P energy: -147.229 bonds (distance) P-C4' energy: -145.136 flat angles C4'-P-C4' energy: -180.361 flat angles P-C4'-P energy: -117.033 tors. eta vs tors. theta energy: -231.567 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2563.839134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.839134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.571020 (E_RNA) where: Base-Base interactions energy: -1796.107 where: short stacking energy: -753.679 Base-Backbone interact. energy: -2.714 local terms energy: -765.749684 where: bonds (distance) C4'-P energy: -136.949 bonds (distance) P-C4' energy: -137.540 flat angles C4'-P-C4' energy: -168.606 flat angles P-C4'-P energy: -107.584 tors. eta vs tors. theta energy: -215.071 Dist. restrs. and SS energy: 0.732 (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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2395.505095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.505095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.052359 (E_RNA) where: Base-Base interactions energy: -1659.545 where: short stacking energy: -731.230 Base-Backbone interact. energy: -0.218 local terms energy: -736.289327 where: bonds (distance) C4'-P energy: -130.665 bonds (distance) P-C4' energy: -145.112 flat angles C4'-P-C4' energy: -180.332 flat angles P-C4'-P energy: -97.798 tors. eta vs tors. theta energy: -182.383 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2170.835021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.835021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.610770 (E_RNA) where: Base-Base interactions energy: -1465.902 where: short stacking energy: -643.104 Base-Backbone interact. energy: -0.779 local terms energy: -704.930250 where: bonds (distance) C4'-P energy: -136.555 bonds (distance) P-C4' energy: -149.925 flat angles C4'-P-C4' energy: -143.846 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -177.999 Dist. restrs. and SS energy: 0.776 (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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1985.978208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.978208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.472935 (E_RNA) where: Base-Base interactions energy: -1346.560 where: short stacking energy: -566.429 Base-Backbone interact. energy: 5.572 local terms energy: -646.484598 where: bonds (distance) C4'-P energy: -132.418 bonds (distance) P-C4' energy: -137.272 flat angles C4'-P-C4' energy: -142.257 flat angles P-C4'-P energy: -100.133 tors. eta vs tors. theta energy: -134.405 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1709.569889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.569889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.041281 (E_RNA) where: Base-Base interactions energy: -1126.347 where: short stacking energy: -503.038 Base-Backbone interact. energy: -0.673 local terms energy: -583.022021 where: bonds (distance) C4'-P energy: -130.652 bonds (distance) P-C4' energy: -138.910 flat angles C4'-P-C4' energy: -139.356 flat angles P-C4'-P energy: -86.607 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1268.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.646844 (E_RNA) where: Base-Base interactions energy: -765.336 where: short stacking energy: -377.410 Base-Backbone interact. energy: -1.017 local terms energy: -503.293559 where: bonds (distance) C4'-P energy: -132.921 bonds (distance) P-C4' energy: -138.133 flat angles C4'-P-C4' energy: -126.847 flat angles P-C4'-P energy: -74.474 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -3039.352825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.352825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.613139 (E_RNA) where: Base-Base interactions energy: -2141.902 where: short stacking energy: -867.357 Base-Backbone interact. energy: -1.904 local terms energy: -895.807493 where: bonds (distance) C4'-P energy: -167.408 bonds (distance) P-C4' energy: -166.356 flat angles C4'-P-C4' energy: -185.323 flat angles P-C4'-P energy: -128.977 tors. eta vs tors. theta energy: -247.743 Dist. restrs. and SS energy: 0.260 (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: 402 Temperature: 0.950000 Total energy: -2894.755208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.755208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.027551 (E_RNA) where: Base-Base interactions energy: -2035.220 where: short stacking energy: -841.647 Base-Backbone interact. energy: -3.371 local terms energy: -856.437331 where: bonds (distance) C4'-P energy: -148.786 bonds (distance) P-C4' energy: -150.800 flat angles C4'-P-C4' energy: -187.842 flat angles P-C4'-P energy: -127.211 tors. eta vs tors. theta energy: -241.799 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2833.628756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.628756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.923306 (E_RNA) where: Base-Base interactions energy: -1983.758 where: short stacking energy: -857.990 Base-Backbone interact. energy: 0.163 local terms energy: -850.328448 where: bonds (distance) C4'-P energy: -152.186 bonds (distance) P-C4' energy: -152.267 flat angles C4'-P-C4' energy: -188.939 flat angles P-C4'-P energy: -121.687 tors. eta vs tors. theta energy: -235.249 Dist. restrs. and SS energy: 0.295 (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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2675.639930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.639930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.952746 (E_RNA) where: Base-Base interactions energy: -1870.089 where: short stacking energy: -841.489 Base-Backbone interact. energy: 2.204 local terms energy: -808.068271 where: bonds (distance) C4'-P energy: -159.004 bonds (distance) P-C4' energy: -151.044 flat angles C4'-P-C4' energy: -172.289 flat angles P-C4'-P energy: -105.476 tors. eta vs tors. theta energy: -220.256 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2515.137679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.137679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.845328 (E_RNA) where: Base-Base interactions energy: -1721.496 where: short stacking energy: -718.665 Base-Backbone interact. energy: -4.462 local terms energy: -789.886615 where: bonds (distance) C4'-P energy: -146.892 bonds (distance) P-C4' energy: -156.818 flat angles C4'-P-C4' energy: -176.095 flat angles P-C4'-P energy: -117.505 tors. eta vs tors. theta energy: -192.577 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2378.188738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.188738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.064711 (E_RNA) where: Base-Base interactions energy: -1639.155 where: short stacking energy: -725.931 Base-Backbone interact. energy: -3.787 local terms energy: -736.122294 where: bonds (distance) C4'-P energy: -127.081 bonds (distance) P-C4' energy: -160.252 flat angles C4'-P-C4' energy: -160.772 flat angles P-C4'-P energy: -103.310 tors. eta vs tors. theta energy: -184.707 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2204.065245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.065245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.632493 (E_RNA) where: Base-Base interactions energy: -1503.964 where: short stacking energy: -684.415 Base-Backbone interact. energy: -3.600 local terms energy: -697.068805 where: bonds (distance) C4'-P energy: -137.253 bonds (distance) P-C4' energy: -125.552 flat angles C4'-P-C4' energy: -160.307 flat angles P-C4'-P energy: -99.592 tors. eta vs tors. theta energy: -174.365 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2075.093414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.093414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.446142 (E_RNA) where: Base-Base interactions energy: -1428.320 where: short stacking energy: -579.039 Base-Backbone interact. energy: 0.953 local terms energy: -649.080013 where: bonds (distance) C4'-P energy: -128.923 bonds (distance) P-C4' energy: -125.742 flat angles C4'-P-C4' energy: -161.610 flat angles P-C4'-P energy: -102.031 tors. eta vs tors. theta energy: -130.774 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1678.126786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.126786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.485638 (E_RNA) where: Base-Base interactions energy: -1074.858 where: short stacking energy: -482.717 Base-Backbone interact. energy: -2.485 local terms energy: -601.142698 where: bonds (distance) C4'-P energy: -135.567 bonds (distance) P-C4' energy: -144.825 flat angles C4'-P-C4' energy: -154.294 flat angles P-C4'-P energy: -65.577 tors. eta vs tors. theta energy: -100.880 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1296.698929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.698929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.661604 (E_RNA) where: Base-Base interactions energy: -789.424 where: short stacking energy: -391.367 Base-Backbone interact. energy: 2.142 local terms energy: -510.380232 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -130.959 flat angles C4'-P-C4' energy: -135.756 flat angles P-C4'-P energy: -85.917 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -3078.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.698887 (E_RNA) where: Base-Base interactions energy: -2161.038 where: short stacking energy: -870.456 Base-Backbone interact. energy: -3.370 local terms energy: -914.291131 where: bonds (distance) C4'-P energy: -179.590 bonds (distance) P-C4' energy: -169.188 flat angles C4'-P-C4' energy: -190.083 flat angles P-C4'-P energy: -135.286 tors. eta vs tors. theta energy: -240.143 Dist. restrs. and SS energy: 0.355 (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: 403 Temperature: 0.950000 Total energy: -2933.706956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.706956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.061398 (E_RNA) where: Base-Base interactions energy: -2043.067 where: short stacking energy: -846.709 Base-Backbone interact. energy: 0.422 local terms energy: -891.416230 where: bonds (distance) C4'-P energy: -176.452 bonds (distance) P-C4' energy: -151.096 flat angles C4'-P-C4' energy: -179.935 flat angles P-C4'-P energy: -137.231 tors. eta vs tors. theta energy: -246.702 Dist. restrs. and SS energy: 0.354 (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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2801.800964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.800964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.394393 (E_RNA) where: Base-Base interactions energy: -1938.630 where: short stacking energy: -828.355 Base-Backbone interact. energy: -5.526 local terms energy: -858.238208 where: bonds (distance) C4'-P energy: -154.817 bonds (distance) P-C4' energy: -148.949 flat angles C4'-P-C4' energy: -182.842 flat angles P-C4'-P energy: -122.308 tors. eta vs tors. theta energy: -249.322 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2696.394093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.394093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.228064 (E_RNA) where: Base-Base interactions energy: -1894.177 where: short stacking energy: -800.154 Base-Backbone interact. energy: 1.379 local terms energy: -804.430493 where: bonds (distance) C4'-P energy: -146.623 bonds (distance) P-C4' energy: -139.714 flat angles C4'-P-C4' energy: -172.605 flat angles P-C4'-P energy: -106.364 tors. eta vs tors. theta energy: -239.124 Dist. restrs. and SS energy: 0.834 (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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2499.553554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.553554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.965844 (E_RNA) where: Base-Base interactions energy: -1725.260 where: short stacking energy: -733.209 Base-Backbone interact. energy: -5.260 local terms energy: -769.445795 where: bonds (distance) C4'-P energy: -151.342 bonds (distance) P-C4' energy: -138.888 flat angles C4'-P-C4' energy: -170.315 flat angles P-C4'-P energy: -112.771 tors. eta vs tors. theta energy: -196.131 Dist. restrs. and SS energy: 0.412 (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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2361.302942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.302942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.952161 (E_RNA) where: Base-Base interactions energy: -1606.269 where: short stacking energy: -685.359 Base-Backbone interact. energy: 0.465 local terms energy: -756.147803 where: bonds (distance) C4'-P energy: -143.270 bonds (distance) P-C4' energy: -141.678 flat angles C4'-P-C4' energy: -165.869 flat angles P-C4'-P energy: -113.980 tors. eta vs tors. theta energy: -191.350 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2230.610361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.610361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.468301 (E_RNA) where: Base-Base interactions energy: -1505.431 where: short stacking energy: -646.731 Base-Backbone interact. energy: -0.392 local terms energy: -725.645834 where: bonds (distance) C4'-P energy: -145.378 bonds (distance) P-C4' energy: -158.426 flat angles C4'-P-C4' energy: -160.604 flat angles P-C4'-P energy: -109.367 tors. eta vs tors. theta energy: -151.871 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2061.374566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.374566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.665983 (E_RNA) where: Base-Base interactions energy: -1392.815 where: short stacking energy: -600.483 Base-Backbone interact. energy: -2.546 local terms energy: -667.305281 where: bonds (distance) C4'-P energy: -133.795 bonds (distance) P-C4' energy: -141.850 flat angles C4'-P-C4' energy: -141.812 flat angles P-C4'-P energy: -99.274 tors. eta vs tors. theta energy: -150.574 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1645.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.447670 (E_RNA) where: Base-Base interactions energy: -1046.370 where: short stacking energy: -466.892 Base-Backbone interact. energy: -2.771 local terms energy: -597.306237 where: bonds (distance) C4'-P energy: -118.993 bonds (distance) P-C4' energy: -138.175 flat angles C4'-P-C4' energy: -149.182 flat angles P-C4'-P energy: -103.298 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1353.248141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.248141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.092323 (E_RNA) where: Base-Base interactions energy: -796.186 where: short stacking energy: -403.664 Base-Backbone interact. energy: -1.646 local terms energy: -556.260069 where: bonds (distance) C4'-P energy: -136.498 bonds (distance) P-C4' energy: -123.076 flat angles C4'-P-C4' energy: -156.146 flat angles P-C4'-P energy: -69.472 tors. eta vs tors. theta energy: -71.067 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -3070.602455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.602455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.873380 (E_RNA) where: Base-Base interactions energy: -2177.887 where: short stacking energy: -899.505 Base-Backbone interact. energy: -7.406 local terms energy: -885.580480 where: bonds (distance) C4'-P energy: -163.717 bonds (distance) P-C4' energy: -180.343 flat angles C4'-P-C4' energy: -176.859 flat angles P-C4'-P energy: -126.446 tors. eta vs tors. theta energy: -238.215 Dist. restrs. and SS energy: 0.271 (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: 404 Temperature: 0.950000 Total energy: -2945.239153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.239153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.568312 (E_RNA) where: Base-Base interactions energy: -2047.526 where: short stacking energy: -869.664 Base-Backbone interact. energy: -2.260 local terms energy: -895.782394 where: bonds (distance) C4'-P energy: -174.113 bonds (distance) P-C4' energy: -169.592 flat angles C4'-P-C4' energy: -183.515 flat angles P-C4'-P energy: -126.172 tors. eta vs tors. theta energy: -242.389 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2791.825607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.825607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.055993 (E_RNA) where: Base-Base interactions energy: -1938.392 where: short stacking energy: -888.236 Base-Backbone interact. energy: 4.498 local terms energy: -858.161491 where: bonds (distance) C4'-P energy: -131.471 bonds (distance) P-C4' energy: -158.802 flat angles C4'-P-C4' energy: -191.528 flat angles P-C4'-P energy: -126.099 tors. eta vs tors. theta energy: -250.262 Dist. restrs. and SS energy: 0.230 (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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2690.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.287621 (E_RNA) where: Base-Base interactions energy: -1855.174 where: short stacking energy: -778.789 Base-Backbone interact. energy: 7.479 local terms energy: -842.592440 where: bonds (distance) C4'-P energy: -147.381 bonds (distance) P-C4' energy: -180.471 flat angles C4'-P-C4' energy: -181.091 flat angles P-C4'-P energy: -121.942 tors. eta vs tors. theta energy: -211.708 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2518.144929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.144929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.628757 (E_RNA) where: Base-Base interactions energy: -1752.640 where: short stacking energy: -742.025 Base-Backbone interact. energy: -2.804 local terms energy: -763.185326 where: bonds (distance) C4'-P energy: -144.671 bonds (distance) P-C4' energy: -155.498 flat angles C4'-P-C4' energy: -145.690 flat angles P-C4'-P energy: -112.563 tors. eta vs tors. theta energy: -204.764 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2408.608443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.608443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.972428 (E_RNA) where: Base-Base interactions energy: -1668.807 where: short stacking energy: -702.372 Base-Backbone interact. energy: -2.990 local terms energy: -737.175244 where: bonds (distance) C4'-P energy: -142.348 bonds (distance) P-C4' energy: -137.407 flat angles C4'-P-C4' energy: -159.365 flat angles P-C4'-P energy: -100.115 tors. eta vs tors. theta energy: -197.940 Dist. restrs. and SS energy: 0.364 (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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2192.872459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.872459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.093589 (E_RNA) where: Base-Base interactions energy: -1482.099 where: short stacking energy: -674.479 Base-Backbone interact. energy: -1.049 local terms energy: -709.945869 where: bonds (distance) C4'-P energy: -123.582 bonds (distance) P-C4' energy: -153.516 flat angles C4'-P-C4' energy: -166.692 flat angles P-C4'-P energy: -104.120 tors. eta vs tors. theta energy: -162.036 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2064.355713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.355713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.028097 (E_RNA) where: Base-Base interactions energy: -1420.929 where: short stacking energy: -590.696 Base-Backbone interact. energy: -3.155 local terms energy: -641.943614 where: bonds (distance) C4'-P energy: -119.408 bonds (distance) P-C4' energy: -138.585 flat angles C4'-P-C4' energy: -151.628 flat angles P-C4'-P energy: -82.447 tors. eta vs tors. theta energy: -149.875 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1621.200429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.200429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.790966 (E_RNA) where: Base-Base interactions energy: -1062.620 where: short stacking energy: -468.307 Base-Backbone interact. energy: 1.458 local terms energy: -560.629082 where: bonds (distance) C4'-P energy: -127.314 bonds (distance) P-C4' energy: -151.005 flat angles C4'-P-C4' energy: -123.754 flat angles P-C4'-P energy: -78.862 tors. eta vs tors. theta energy: -79.694 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1348.900141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.900141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.056127 (E_RNA) where: Base-Base interactions energy: -866.762 where: short stacking energy: -404.265 Base-Backbone interact. energy: 2.674 local terms energy: -485.967779 where: bonds (distance) C4'-P energy: -119.169 bonds (distance) P-C4' energy: -136.562 flat angles C4'-P-C4' energy: -112.444 flat angles P-C4'-P energy: -86.033 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -3044.842057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.842057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.294280 (E_RNA) where: Base-Base interactions energy: -2108.750 where: short stacking energy: -885.356 Base-Backbone interact. energy: -7.022 local terms energy: -929.521839 where: bonds (distance) C4'-P energy: -176.234 bonds (distance) P-C4' energy: -181.365 flat angles C4'-P-C4' energy: -188.299 flat angles P-C4'-P energy: -129.992 tors. eta vs tors. theta energy: -253.632 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2920.852558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.852558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.328680 (E_RNA) where: Base-Base interactions energy: -2038.232 where: short stacking energy: -856.997 Base-Backbone interact. energy: -6.115 local terms energy: -876.981786 where: bonds (distance) C4'-P energy: -155.571 bonds (distance) P-C4' energy: -166.391 flat angles C4'-P-C4' energy: -189.304 flat angles P-C4'-P energy: -127.641 tors. eta vs tors. theta energy: -238.074 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2799.367033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.367033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.063855 (E_RNA) where: Base-Base interactions energy: -1927.090 where: short stacking energy: -852.969 Base-Backbone interact. energy: -2.662 local terms energy: -870.311725 where: bonds (distance) C4'-P energy: -141.217 bonds (distance) P-C4' energy: -179.399 flat angles C4'-P-C4' energy: -180.828 flat angles P-C4'-P energy: -123.247 tors. eta vs tors. theta energy: -245.621 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2679.304183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.304183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.099973 (E_RNA) where: Base-Base interactions energy: -1854.276 where: short stacking energy: -779.963 Base-Backbone interact. energy: -8.432 local terms energy: -817.391697 where: bonds (distance) C4'-P energy: -157.913 bonds (distance) P-C4' energy: -142.549 flat angles C4'-P-C4' energy: -184.311 flat angles P-C4'-P energy: -125.347 tors. eta vs tors. theta energy: -207.272 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2498.121374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.121374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.709237 (E_RNA) where: Base-Base interactions energy: -1720.279 where: short stacking energy: -749.328 Base-Backbone interact. energy: -0.711 local terms energy: -777.719302 where: bonds (distance) C4'-P energy: -150.288 bonds (distance) P-C4' energy: -147.476 flat angles C4'-P-C4' energy: -177.348 flat angles P-C4'-P energy: -100.535 tors. eta vs tors. theta energy: -202.073 Dist. restrs. and SS energy: 0.588 (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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2344.516285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.516285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.946166 (E_RNA) where: Base-Base interactions energy: -1607.063 where: short stacking energy: -690.849 Base-Backbone interact. energy: -5.007 local terms energy: -732.876024 where: bonds (distance) C4'-P energy: -153.626 bonds (distance) P-C4' energy: -136.556 flat angles C4'-P-C4' energy: -167.962 flat angles P-C4'-P energy: -107.204 tors. eta vs tors. theta energy: -167.527 Dist. restrs. and SS energy: 0.430 (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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2184.039713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.039713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.707472 (E_RNA) where: Base-Base interactions energy: -1501.236 where: short stacking energy: -679.377 Base-Backbone interact. energy: -1.318 local terms energy: -682.153335 where: bonds (distance) C4'-P energy: -109.049 bonds (distance) P-C4' energy: -135.976 flat angles C4'-P-C4' energy: -168.392 flat angles P-C4'-P energy: -88.452 tors. eta vs tors. theta energy: -180.285 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1993.108404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.108404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.169481 (E_RNA) where: Base-Base interactions energy: -1366.015 where: short stacking energy: -582.634 Base-Backbone interact. energy: 0.249 local terms energy: -628.404136 where: bonds (distance) C4'-P energy: -126.184 bonds (distance) P-C4' energy: -122.223 flat angles C4'-P-C4' energy: -161.909 flat angles P-C4'-P energy: -89.805 tors. eta vs tors. theta energy: -128.284 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1629.184292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.184292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.509481 (E_RNA) where: Base-Base interactions energy: -1067.286 where: short stacking energy: -493.298 Base-Backbone interact. energy: -3.628 local terms energy: -559.595731 where: bonds (distance) C4'-P energy: -137.518 bonds (distance) P-C4' energy: -120.510 flat angles C4'-P-C4' energy: -124.144 flat angles P-C4'-P energy: -87.067 tors. eta vs tors. theta energy: -90.357 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1322.246971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.246971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.825896 (E_RNA) where: Base-Base interactions energy: -808.726 where: short stacking energy: -381.419 Base-Backbone interact. energy: 10.598 local terms energy: -524.698172 where: bonds (distance) C4'-P energy: -135.112 bonds (distance) P-C4' energy: -137.162 flat angles C4'-P-C4' energy: -123.338 flat angles P-C4'-P energy: -71.189 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -3021.408315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.408315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.591332 (E_RNA) where: Base-Base interactions energy: -2129.789 where: short stacking energy: -889.406 Base-Backbone interact. energy: -1.778 local terms energy: -890.024321 where: bonds (distance) C4'-P energy: -171.451 bonds (distance) P-C4' energy: -160.673 flat angles C4'-P-C4' energy: -187.103 flat angles P-C4'-P energy: -124.720 tors. eta vs tors. theta energy: -246.079 Dist. restrs. and SS energy: 0.183 (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: 406 Temperature: 0.950000 Total energy: -2913.912198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.912198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.386182 (E_RNA) where: Base-Base interactions energy: -2055.176 where: short stacking energy: -851.168 Base-Backbone interact. energy: -1.759 local terms energy: -857.450683 where: bonds (distance) C4'-P energy: -156.791 bonds (distance) P-C4' energy: -161.373 flat angles C4'-P-C4' energy: -182.878 flat angles P-C4'-P energy: -128.786 tors. eta vs tors. theta energy: -227.622 Dist. restrs. and SS energy: 0.474 (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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2778.481773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.481773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.875574 (E_RNA) where: Base-Base interactions energy: -1923.996 where: short stacking energy: -851.220 Base-Backbone interact. energy: -4.692 local terms energy: -850.187850 where: bonds (distance) C4'-P energy: -140.526 bonds (distance) P-C4' energy: -169.724 flat angles C4'-P-C4' energy: -184.723 flat angles P-C4'-P energy: -110.543 tors. eta vs tors. theta energy: -244.672 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2729.511071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.511071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.745933 (E_RNA) where: Base-Base interactions energy: -1919.456 where: short stacking energy: -841.872 Base-Backbone interact. energy: 0.628 local terms energy: -810.917984 where: bonds (distance) C4'-P energy: -147.546 bonds (distance) P-C4' energy: -146.693 flat angles C4'-P-C4' energy: -188.840 flat angles P-C4'-P energy: -101.477 tors. eta vs tors. theta energy: -226.362 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2565.462256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.462256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.800488 (E_RNA) where: Base-Base interactions energy: -1818.496 where: short stacking energy: -765.284 Base-Backbone interact. energy: 1.674 local terms energy: -748.978821 where: bonds (distance) C4'-P energy: -130.439 bonds (distance) P-C4' energy: -148.668 flat angles C4'-P-C4' energy: -173.151 flat angles P-C4'-P energy: -110.208 tors. eta vs tors. theta energy: -186.515 Dist. restrs. and SS energy: 0.338 (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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2352.541508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.541508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.548636 (E_RNA) where: Base-Base interactions energy: -1604.958 where: short stacking energy: -736.799 Base-Backbone interact. energy: -1.210 local terms energy: -747.381120 where: bonds (distance) C4'-P energy: -134.219 bonds (distance) P-C4' energy: -137.886 flat angles C4'-P-C4' energy: -172.882 flat angles P-C4'-P energy: -107.025 tors. eta vs tors. theta energy: -195.369 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2173.327590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.327590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.516536 (E_RNA) where: Base-Base interactions energy: -1481.551 where: short stacking energy: -651.353 Base-Backbone interact. energy: 0.814 local terms energy: -693.779880 where: bonds (distance) C4'-P energy: -128.151 bonds (distance) P-C4' energy: -132.144 flat angles C4'-P-C4' energy: -167.446 flat angles P-C4'-P energy: -102.448 tors. eta vs tors. theta energy: -163.592 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2026.603275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.603275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.727909 (E_RNA) where: Base-Base interactions energy: -1354.770 where: short stacking energy: -583.583 Base-Backbone interact. energy: -0.670 local terms energy: -674.287841 where: bonds (distance) C4'-P energy: -136.306 bonds (distance) P-C4' energy: -159.250 flat angles C4'-P-C4' energy: -152.311 flat angles P-C4'-P energy: -91.228 tors. eta vs tors. theta energy: -135.193 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1557.357183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.357183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.432527 (E_RNA) where: Base-Base interactions energy: -990.127 where: short stacking energy: -466.847 Base-Backbone interact. energy: -0.493 local terms energy: -567.813088 where: bonds (distance) C4'-P energy: -139.831 bonds (distance) P-C4' energy: -156.158 flat angles C4'-P-C4' energy: -106.313 flat angles P-C4'-P energy: -74.533 tors. eta vs tors. theta energy: -90.977 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1343.079856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.079856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.618959 (E_RNA) where: Base-Base interactions energy: -837.625 where: short stacking energy: -395.048 Base-Backbone interact. energy: -3.510 local terms energy: -502.484325 where: bonds (distance) C4'-P energy: -128.509 bonds (distance) P-C4' energy: -114.811 flat angles C4'-P-C4' energy: -122.844 flat angles P-C4'-P energy: -84.792 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.539 (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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -3024.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.247650 (E_RNA) where: Base-Base interactions energy: -2132.122 where: short stacking energy: -896.526 Base-Backbone interact. energy: -2.555 local terms energy: -890.571145 where: bonds (distance) C4'-P energy: -160.009 bonds (distance) P-C4' energy: -173.634 flat angles C4'-P-C4' energy: -189.293 flat angles P-C4'-P energy: -119.643 tors. eta vs tors. theta energy: -247.992 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2897.047300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.047300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.679670 (E_RNA) where: Base-Base interactions energy: -2045.544 where: short stacking energy: -849.635 Base-Backbone interact. energy: -0.437 local terms energy: -851.699140 where: bonds (distance) C4'-P energy: -171.734 bonds (distance) P-C4' energy: -164.093 flat angles C4'-P-C4' energy: -177.255 flat angles P-C4'-P energy: -99.791 tors. eta vs tors. theta energy: -238.826 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2812.449170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.449170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.283614 (E_RNA) where: Base-Base interactions energy: -1929.265 where: short stacking energy: -861.594 Base-Backbone interact. energy: -3.661 local terms energy: -880.357437 where: bonds (distance) C4'-P energy: -163.054 bonds (distance) P-C4' energy: -153.315 flat angles C4'-P-C4' energy: -191.832 flat angles P-C4'-P energy: -116.027 tors. eta vs tors. theta energy: -256.130 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2711.474028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.474028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.016345 (E_RNA) where: Base-Base interactions energy: -1859.970 where: short stacking energy: -808.819 Base-Backbone interact. energy: -1.793 local terms energy: -850.253024 where: bonds (distance) C4'-P energy: -148.180 bonds (distance) P-C4' energy: -161.139 flat angles C4'-P-C4' energy: -183.954 flat angles P-C4'-P energy: -120.146 tors. eta vs tors. theta energy: -236.834 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2613.357417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.357417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.815370 (E_RNA) where: Base-Base interactions energy: -1803.498 where: short stacking energy: -760.304 Base-Backbone interact. energy: -3.033 local terms energy: -807.284511 where: bonds (distance) C4'-P energy: -160.605 bonds (distance) P-C4' energy: -151.165 flat angles C4'-P-C4' energy: -171.466 flat angles P-C4'-P energy: -117.016 tors. eta vs tors. theta energy: -207.033 Dist. restrs. and SS energy: 0.458 (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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2348.393205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.393205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.371088 (E_RNA) where: Base-Base interactions energy: -1604.288 where: short stacking energy: -708.784 Base-Backbone interact. energy: -3.318 local terms energy: -741.764446 where: bonds (distance) C4'-P energy: -151.141 bonds (distance) P-C4' energy: -133.392 flat angles C4'-P-C4' energy: -175.180 flat angles P-C4'-P energy: -96.506 tors. eta vs tors. theta energy: -185.546 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2094.351287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.351287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.260416 (E_RNA) where: Base-Base interactions energy: -1439.840 where: short stacking energy: -654.602 Base-Backbone interact. energy: 1.477 local terms energy: -656.896789 where: bonds (distance) C4'-P energy: -128.107 bonds (distance) P-C4' energy: -134.856 flat angles C4'-P-C4' energy: -157.024 flat angles P-C4'-P energy: -89.993 tors. eta vs tors. theta energy: -146.916 Dist. restrs. and SS energy: 0.909 (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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2020.047457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.047457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.602418 (E_RNA) where: Base-Base interactions energy: -1357.030 where: short stacking energy: -579.209 Base-Backbone interact. energy: -0.570 local terms energy: -663.001969 where: bonds (distance) C4'-P energy: -144.174 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -156.659 flat angles P-C4'-P energy: -105.259 tors. eta vs tors. theta energy: -117.512 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1524.931028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.931028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.043961 (E_RNA) where: Base-Base interactions energy: -983.815 where: short stacking energy: -451.236 Base-Backbone interact. energy: 4.913 local terms energy: -547.141502 where: bonds (distance) C4'-P energy: -116.199 bonds (distance) P-C4' energy: -130.870 flat angles C4'-P-C4' energy: -143.251 flat angles P-C4'-P energy: -86.134 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1317.583217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.583217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.006768 (E_RNA) where: Base-Base interactions energy: -819.458 where: short stacking energy: -375.195 Base-Backbone interact. energy: 6.840 local terms energy: -505.388986 where: bonds (distance) C4'-P energy: -97.114 bonds (distance) P-C4' energy: -127.586 flat angles C4'-P-C4' energy: -136.161 flat angles P-C4'-P energy: -93.926 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -3016.119468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.119468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.664916 (E_RNA) where: Base-Base interactions energy: -2112.972 where: short stacking energy: -890.326 Base-Backbone interact. energy: -4.946 local terms energy: -898.747056 where: bonds (distance) C4'-P energy: -159.290 bonds (distance) P-C4' energy: -162.657 flat angles C4'-P-C4' energy: -196.375 flat angles P-C4'-P energy: -128.241 tors. eta vs tors. theta energy: -252.183 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2892.442218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.442218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.285300 (E_RNA) where: Base-Base interactions energy: -2024.282 where: short stacking energy: -863.063 Base-Backbone interact. energy: -3.407 local terms energy: -865.596091 where: bonds (distance) C4'-P energy: -161.034 bonds (distance) P-C4' energy: -149.596 flat angles C4'-P-C4' energy: -182.300 flat angles P-C4'-P energy: -129.905 tors. eta vs tors. theta energy: -242.761 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2805.692912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.692912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.336537 (E_RNA) where: Base-Base interactions energy: -1923.403 where: short stacking energy: -816.174 Base-Backbone interact. energy: -4.697 local terms energy: -878.236253 where: bonds (distance) C4'-P energy: -158.765 bonds (distance) P-C4' energy: -166.618 flat angles C4'-P-C4' energy: -180.203 flat angles P-C4'-P energy: -134.069 tors. eta vs tors. theta energy: -238.582 Dist. restrs. and SS energy: 0.644 (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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2712.223728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.223728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.564271 (E_RNA) where: Base-Base interactions energy: -1898.755 where: short stacking energy: -810.631 Base-Backbone interact. energy: -3.027 local terms energy: -810.782075 where: bonds (distance) C4'-P energy: -154.073 bonds (distance) P-C4' energy: -146.327 flat angles C4'-P-C4' energy: -174.791 flat angles P-C4'-P energy: -109.767 tors. eta vs tors. theta energy: -225.824 Dist. restrs. and SS energy: 0.341 (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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2580.155958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.155958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.696522 (E_RNA) where: Base-Base interactions energy: -1774.568 where: short stacking energy: -761.929 Base-Backbone interact. energy: -3.139 local terms energy: -802.989003 where: bonds (distance) C4'-P energy: -149.266 bonds (distance) P-C4' energy: -154.562 flat angles C4'-P-C4' energy: -169.118 flat angles P-C4'-P energy: -110.093 tors. eta vs tors. theta energy: -219.950 Dist. restrs. and SS energy: 0.541 (S_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: 408 Temperature: 1.150000 Total energy: -2346.773719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.773719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.217678 (E_RNA) where: Base-Base interactions energy: -1583.309 where: short stacking energy: -679.589 Base-Backbone interact. energy: -0.104 local terms energy: -763.805172 where: bonds (distance) C4'-P energy: -147.878 bonds (distance) P-C4' energy: -149.830 flat angles C4'-P-C4' energy: -171.037 flat angles P-C4'-P energy: -122.179 tors. eta vs tors. theta energy: -172.881 Dist. restrs. and SS energy: 0.444 (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: 408 Temperature: 1.200000 Total energy: -2145.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.928878 (E_RNA) where: Base-Base interactions energy: -1431.218 where: short stacking energy: -649.238 Base-Backbone interact. energy: 1.674 local terms energy: -716.384777 where: bonds (distance) C4'-P energy: -133.328 bonds (distance) P-C4' energy: -146.286 flat angles C4'-P-C4' energy: -175.021 flat angles P-C4'-P energy: -97.767 tors. eta vs tors. theta energy: -163.984 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1928.317537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.317537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.501092 (E_RNA) where: Base-Base interactions energy: -1308.811 where: short stacking energy: -555.412 Base-Backbone interact. energy: -1.408 local terms energy: -619.282033 where: bonds (distance) C4'-P energy: -140.457 bonds (distance) P-C4' energy: -130.113 flat angles C4'-P-C4' energy: -132.635 flat angles P-C4'-P energy: -93.942 tors. eta vs tors. theta energy: -122.136 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1559.517442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.517442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.078652 (E_RNA) where: Base-Base interactions energy: -1019.156 where: short stacking energy: -471.137 Base-Backbone interact. energy: 1.798 local terms energy: -542.720630 where: bonds (distance) C4'-P energy: -127.775 bonds (distance) P-C4' energy: -143.417 flat angles C4'-P-C4' energy: -131.522 flat angles P-C4'-P energy: -59.727 tors. eta vs tors. theta energy: -80.279 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1329.827761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.827761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.921336 (E_RNA) where: Base-Base interactions energy: -810.527 where: short stacking energy: -387.021 Base-Backbone interact. energy: 2.506 local terms energy: -522.899802 where: bonds (distance) C4'-P energy: -130.976 bonds (distance) P-C4' energy: -137.085 flat angles C4'-P-C4' energy: -134.243 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -3027.720394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.720394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.859430 (E_RNA) where: Base-Base interactions energy: -2128.346 where: short stacking energy: -889.471 Base-Backbone interact. energy: -2.940 local terms energy: -896.572800 where: bonds (distance) C4'-P energy: -169.836 bonds (distance) P-C4' energy: -149.781 flat angles C4'-P-C4' energy: -196.241 flat angles P-C4'-P energy: -144.184 tors. eta vs tors. theta energy: -236.531 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2892.191313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.191313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.457851 (E_RNA) where: Base-Base interactions energy: -2044.723 where: short stacking energy: -837.207 Base-Backbone interact. energy: -2.397 local terms energy: -845.338022 where: bonds (distance) C4'-P energy: -156.811 bonds (distance) P-C4' energy: -153.037 flat angles C4'-P-C4' energy: -184.209 flat angles P-C4'-P energy: -119.497 tors. eta vs tors. theta energy: -231.783 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2822.673749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.673749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.986407 (E_RNA) where: Base-Base interactions energy: -1992.413 where: short stacking energy: -863.980 Base-Backbone interact. energy: -3.290 local terms energy: -827.283335 where: bonds (distance) C4'-P energy: -154.047 bonds (distance) P-C4' energy: -138.536 flat angles C4'-P-C4' energy: -185.123 flat angles P-C4'-P energy: -116.468 tors. eta vs tors. theta energy: -233.110 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2713.342647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.342647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.626028 (E_RNA) where: Base-Base interactions energy: -1858.712 where: short stacking energy: -790.043 Base-Backbone interact. energy: -5.354 local terms energy: -849.560377 where: bonds (distance) C4'-P energy: -148.493 bonds (distance) P-C4' energy: -174.909 flat angles C4'-P-C4' energy: -180.366 flat angles P-C4'-P energy: -116.189 tors. eta vs tors. theta energy: -229.604 Dist. restrs. and SS energy: 0.283 (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: 409 Temperature: 1.100000 Total energy: -2586.022886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.022886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.553586 (E_RNA) where: Base-Base interactions energy: -1784.367 where: short stacking energy: -770.070 Base-Backbone interact. energy: 1.965 local terms energy: -804.151941 where: bonds (distance) C4'-P energy: -145.535 bonds (distance) P-C4' energy: -141.467 flat angles C4'-P-C4' energy: -193.398 flat angles P-C4'-P energy: -102.479 tors. eta vs tors. theta energy: -221.273 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2382.473682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.473682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.869266 (E_RNA) where: Base-Base interactions energy: -1618.664 where: short stacking energy: -708.307 Base-Backbone interact. energy: -0.755 local terms energy: -763.449575 where: bonds (distance) C4'-P energy: -141.633 bonds (distance) P-C4' energy: -158.494 flat angles C4'-P-C4' energy: -178.570 flat angles P-C4'-P energy: -102.937 tors. eta vs tors. theta energy: -181.816 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2157.682891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.682891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.696429 (E_RNA) where: Base-Base interactions energy: -1458.732 where: short stacking energy: -659.204 Base-Backbone interact. energy: -1.937 local terms energy: -698.027575 where: bonds (distance) C4'-P energy: -135.193 bonds (distance) P-C4' energy: -139.274 flat angles C4'-P-C4' energy: -158.786 flat angles P-C4'-P energy: -111.685 tors. eta vs tors. theta energy: -153.089 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1886.440812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.440812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.103599 (E_RNA) where: Base-Base interactions energy: -1252.604 where: short stacking energy: -547.386 Base-Backbone interact. energy: -0.109 local terms energy: -634.390386 where: bonds (distance) C4'-P energy: -139.205 bonds (distance) P-C4' energy: -148.847 flat angles C4'-P-C4' energy: -149.276 flat angles P-C4'-P energy: -89.532 tors. eta vs tors. theta energy: -107.531 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1595.739606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.739606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.965935 (E_RNA) where: Base-Base interactions energy: -992.865 where: short stacking energy: -470.575 Base-Backbone interact. energy: -0.000 local terms energy: -604.101200 where: bonds (distance) C4'-P energy: -139.352 bonds (distance) P-C4' energy: -143.882 flat angles C4'-P-C4' energy: -136.982 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -98.721 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1273.319782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.319782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.136990 (E_RNA) where: Base-Base interactions energy: -775.187 where: short stacking energy: -382.955 Base-Backbone interact. energy: 1.026 local terms energy: -499.975574 where: bonds (distance) C4'-P energy: -123.363 bonds (distance) P-C4' energy: -125.506 flat angles C4'-P-C4' energy: -126.539 flat angles P-C4'-P energy: -80.315 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.817 (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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -3051.876641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.876641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.266356 (E_RNA) where: Base-Base interactions energy: -2148.625 where: short stacking energy: -911.935 Base-Backbone interact. energy: -5.840 local terms energy: -897.801448 where: bonds (distance) C4'-P energy: -162.792 bonds (distance) P-C4' energy: -176.588 flat angles C4'-P-C4' energy: -189.212 flat angles P-C4'-P energy: -123.867 tors. eta vs tors. theta energy: -245.342 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2911.659923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.659923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.910150 (E_RNA) where: Base-Base interactions energy: -2034.089 where: short stacking energy: -841.509 Base-Backbone interact. energy: -0.714 local terms energy: -877.107245 where: bonds (distance) C4'-P energy: -156.441 bonds (distance) P-C4' energy: -162.930 flat angles C4'-P-C4' energy: -188.346 flat angles P-C4'-P energy: -123.375 tors. eta vs tors. theta energy: -246.015 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2865.283560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.283560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.057035 (E_RNA) where: Base-Base interactions energy: -2020.228 where: short stacking energy: -887.422 Base-Backbone interact. energy: -1.348 local terms energy: -844.480510 where: bonds (distance) C4'-P energy: -166.939 bonds (distance) P-C4' energy: -124.401 flat angles C4'-P-C4' energy: -189.703 flat angles P-C4'-P energy: -113.822 tors. eta vs tors. theta energy: -249.616 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2682.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.406964 (E_RNA) where: Base-Base interactions energy: -1877.829 where: short stacking energy: -792.081 Base-Backbone interact. energy: -3.429 local terms energy: -802.149643 where: bonds (distance) C4'-P energy: -150.666 bonds (distance) P-C4' energy: -169.048 flat angles C4'-P-C4' energy: -169.144 flat angles P-C4'-P energy: -106.745 tors. eta vs tors. theta energy: -206.547 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -2564.925784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.925784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.579935 (E_RNA) where: Base-Base interactions energy: -1772.624 where: short stacking energy: -764.798 Base-Backbone interact. energy: -0.146 local terms energy: -792.809360 where: bonds (distance) C4'-P energy: -140.135 bonds (distance) P-C4' energy: -160.244 flat angles C4'-P-C4' energy: -176.540 flat angles P-C4'-P energy: -103.847 tors. eta vs tors. theta energy: -212.043 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2325.054137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.054137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.544958 (E_RNA) where: Base-Base interactions energy: -1622.220 where: short stacking energy: -685.753 Base-Backbone interact. energy: 1.365 local terms energy: -704.689620 where: bonds (distance) C4'-P energy: -149.095 bonds (distance) P-C4' energy: -133.408 flat angles C4'-P-C4' energy: -147.537 flat angles P-C4'-P energy: -100.066 tors. eta vs tors. theta energy: -174.584 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2071.924266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.924266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.409735 (E_RNA) where: Base-Base interactions energy: -1410.400 where: short stacking energy: -644.899 Base-Backbone interact. energy: -3.897 local terms energy: -659.112479 where: bonds (distance) C4'-P energy: -116.401 bonds (distance) P-C4' energy: -151.185 flat angles C4'-P-C4' energy: -145.347 flat angles P-C4'-P energy: -103.330 tors. eta vs tors. theta energy: -142.850 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1878.097879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.097879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.512032 (E_RNA) where: Base-Base interactions energy: -1262.543 where: short stacking energy: -581.598 Base-Backbone interact. energy: 1.039 local terms energy: -617.008525 where: bonds (distance) C4'-P energy: -112.818 bonds (distance) P-C4' energy: -148.471 flat angles C4'-P-C4' energy: -140.680 flat angles P-C4'-P energy: -102.257 tors. eta vs tors. theta energy: -112.783 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1660.275998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.275998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.780282 (E_RNA) where: Base-Base interactions energy: -1089.778 where: short stacking energy: -513.526 Base-Backbone interact. energy: -3.163 local terms energy: -567.839280 where: bonds (distance) C4'-P energy: -117.855 bonds (distance) P-C4' energy: -124.160 flat angles C4'-P-C4' energy: -141.310 flat angles P-C4'-P energy: -77.017 tors. eta vs tors. theta energy: -107.497 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1282.119517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.119517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.371561 (E_RNA) where: Base-Base interactions energy: -764.582 where: short stacking energy: -362.391 Base-Backbone interact. energy: 1.827 local terms energy: -520.616406 where: bonds (distance) C4'-P energy: -154.155 bonds (distance) P-C4' energy: -131.271 flat angles C4'-P-C4' energy: -109.844 flat angles P-C4'-P energy: -79.367 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 1.252 (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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -3013.471290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.471290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.171591 (E_RNA) where: Base-Base interactions energy: -2096.065 where: short stacking energy: -858.239 Base-Backbone interact. energy: -5.974 local terms energy: -912.132542 where: bonds (distance) C4'-P energy: -178.946 bonds (distance) P-C4' energy: -182.283 flat angles C4'-P-C4' energy: -187.511 flat angles P-C4'-P energy: -133.880 tors. eta vs tors. theta energy: -229.512 Dist. restrs. and SS energy: 0.700 (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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2931.132192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.132192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.663992 (E_RNA) where: Base-Base interactions energy: -2025.916 where: short stacking energy: -864.934 Base-Backbone interact. energy: -0.653 local terms energy: -905.094756 where: bonds (distance) C4'-P energy: -173.581 bonds (distance) P-C4' energy: -171.413 flat angles C4'-P-C4' energy: -177.479 flat angles P-C4'-P energy: -135.635 tors. eta vs tors. theta energy: -246.986 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2834.581760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.581760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.956028 (E_RNA) where: Base-Base interactions energy: -1990.477 where: short stacking energy: -845.415 Base-Backbone interact. energy: 0.945 local terms energy: -845.424356 where: bonds (distance) C4'-P energy: -152.838 bonds (distance) P-C4' energy: -162.804 flat angles C4'-P-C4' energy: -184.416 flat angles P-C4'-P energy: -112.464 tors. eta vs tors. theta energy: -232.903 Dist. restrs. and SS energy: 0.374 (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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2708.927930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.927930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.465181 (E_RNA) where: Base-Base interactions energy: -1894.059 where: short stacking energy: -796.344 Base-Backbone interact. energy: 0.302 local terms energy: -815.708136 where: bonds (distance) C4'-P energy: -137.961 bonds (distance) P-C4' energy: -163.381 flat angles C4'-P-C4' energy: -182.766 flat angles P-C4'-P energy: -108.891 tors. eta vs tors. theta energy: -222.709 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2556.442311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.442311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.442312 (E_RNA) where: Base-Base interactions energy: -1764.913 where: short stacking energy: -757.520 Base-Backbone interact. energy: -3.452 local terms energy: -789.077752 where: bonds (distance) C4'-P energy: -136.606 bonds (distance) P-C4' energy: -161.236 flat angles C4'-P-C4' energy: -183.188 flat angles P-C4'-P energy: -101.810 tors. eta vs tors. theta energy: -206.238 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2331.049889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.049889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.827328 (E_RNA) where: Base-Base interactions energy: -1618.072 where: short stacking energy: -702.784 Base-Backbone interact. energy: -1.967 local terms energy: -711.787671 where: bonds (distance) C4'-P energy: -139.195 bonds (distance) P-C4' energy: -139.806 flat angles C4'-P-C4' energy: -160.934 flat angles P-C4'-P energy: -107.104 tors. eta vs tors. theta energy: -164.748 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2063.047371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.047371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.340771 (E_RNA) where: Base-Base interactions energy: -1388.075 where: short stacking energy: -610.195 Base-Backbone interact. energy: -3.174 local terms energy: -673.092160 where: bonds (distance) C4'-P energy: -158.551 bonds (distance) P-C4' energy: -130.685 flat angles C4'-P-C4' energy: -148.527 flat angles P-C4'-P energy: -90.216 tors. eta vs tors. theta energy: -145.112 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1832.362335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.362335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.956878 (E_RNA) where: Base-Base interactions energy: -1218.092 where: short stacking energy: -542.852 Base-Backbone interact. energy: 0.915 local terms energy: -615.780480 where: bonds (distance) C4'-P energy: -135.205 bonds (distance) P-C4' energy: -138.195 flat angles C4'-P-C4' energy: -148.813 flat angles P-C4'-P energy: -93.185 tors. eta vs tors. theta energy: -100.382 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1549.033284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.033284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.987753 (E_RNA) where: Base-Base interactions energy: -1002.427 where: short stacking energy: -508.806 Base-Backbone interact. energy: 3.222 local terms energy: -550.783350 where: bonds (distance) C4'-P energy: -126.030 bonds (distance) P-C4' energy: -135.660 flat angles C4'-P-C4' energy: -129.164 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -98.500 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1302.913505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.913505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.529400 (E_RNA) where: Base-Base interactions energy: -780.921 where: short stacking energy: -381.732 Base-Backbone interact. energy: 3.280 local terms energy: -526.888729 where: bonds (distance) C4'-P energy: -136.487 bonds (distance) P-C4' energy: -140.881 flat angles C4'-P-C4' energy: -123.648 flat angles P-C4'-P energy: -89.706 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -3006.033276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.033276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.416841 (E_RNA) where: Base-Base interactions energy: -2097.127 where: short stacking energy: -882.295 Base-Backbone interact. energy: -3.312 local terms energy: -905.978548 where: bonds (distance) C4'-P energy: -165.684 bonds (distance) P-C4' energy: -165.268 flat angles C4'-P-C4' energy: -189.699 flat angles P-C4'-P energy: -149.823 tors. eta vs tors. theta energy: -235.505 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2922.116129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.116129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.641333 (E_RNA) where: Base-Base interactions energy: -2028.045 where: short stacking energy: -901.544 Base-Backbone interact. energy: -3.388 local terms energy: -891.208232 where: bonds (distance) C4'-P energy: -147.345 bonds (distance) P-C4' energy: -158.330 flat angles C4'-P-C4' energy: -199.835 flat angles P-C4'-P energy: -133.961 tors. eta vs tors. theta energy: -251.737 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2915.237138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.237138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.515413 (E_RNA) where: Base-Base interactions energy: -2041.921 where: short stacking energy: -844.863 Base-Backbone interact. energy: -5.157 local terms energy: -868.438235 where: bonds (distance) C4'-P energy: -156.931 bonds (distance) P-C4' energy: -170.048 flat angles C4'-P-C4' energy: -181.974 flat angles P-C4'-P energy: -130.181 tors. eta vs tors. theta energy: -229.305 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2668.190977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.190977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.625557 (E_RNA) where: Base-Base interactions energy: -1882.972 where: short stacking energy: -780.524 Base-Backbone interact. energy: -3.944 local terms energy: -781.709296 where: bonds (distance) C4'-P energy: -150.262 bonds (distance) P-C4' energy: -146.565 flat angles C4'-P-C4' energy: -172.547 flat angles P-C4'-P energy: -96.180 tors. eta vs tors. theta energy: -216.156 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2550.051166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.051166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.887555 (E_RNA) where: Base-Base interactions energy: -1728.622 where: short stacking energy: -758.892 Base-Backbone interact. energy: -2.713 local terms energy: -819.552439 where: bonds (distance) C4'-P energy: -165.376 bonds (distance) P-C4' energy: -138.831 flat angles C4'-P-C4' energy: -184.183 flat angles P-C4'-P energy: -113.640 tors. eta vs tors. theta energy: -217.523 Dist. restrs. and SS energy: 0.836 (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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2319.604973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.604973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.157087 (E_RNA) where: Base-Base interactions energy: -1562.599 where: short stacking energy: -691.945 Base-Backbone interact. energy: -4.026 local terms energy: -753.532489 where: bonds (distance) C4'-P energy: -133.470 bonds (distance) P-C4' energy: -143.628 flat angles C4'-P-C4' energy: -182.330 flat angles P-C4'-P energy: -110.806 tors. eta vs tors. theta energy: -183.298 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2170.731137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.731137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.968814 (E_RNA) where: Base-Base interactions energy: -1482.836 where: short stacking energy: -646.895 Base-Backbone interact. energy: 3.273 local terms energy: -692.405183 where: bonds (distance) C4'-P energy: -149.505 bonds (distance) P-C4' energy: -149.049 flat angles C4'-P-C4' energy: -137.282 flat angles P-C4'-P energy: -103.162 tors. eta vs tors. theta energy: -153.408 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1789.827954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.827954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.359835 (E_RNA) where: Base-Base interactions energy: -1176.536 where: short stacking energy: -511.614 Base-Backbone interact. energy: 4.424 local terms energy: -618.247321 where: bonds (distance) C4'-P energy: -142.660 bonds (distance) P-C4' energy: -140.363 flat angles C4'-P-C4' energy: -141.820 flat angles P-C4'-P energy: -87.518 tors. eta vs tors. theta energy: -105.886 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1581.363865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.363865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.258811 (E_RNA) where: Base-Base interactions energy: -1022.924 where: short stacking energy: -477.227 Base-Backbone interact. energy: 1.369 local terms energy: -560.703514 where: bonds (distance) C4'-P energy: -123.386 bonds (distance) P-C4' energy: -126.907 flat angles C4'-P-C4' energy: -124.872 flat angles P-C4'-P energy: -102.618 tors. eta vs tors. theta energy: -82.920 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1376.128971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.128971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.872124 (E_RNA) where: Base-Base interactions energy: -856.644 where: short stacking energy: -409.206 Base-Backbone interact. energy: -0.008 local terms energy: -521.220027 where: bonds (distance) C4'-P energy: -135.484 bonds (distance) P-C4' energy: -133.392 flat angles C4'-P-C4' energy: -126.164 flat angles P-C4'-P energy: -76.444 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -3008.325887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.835343 (E_RNA) where: Base-Base interactions energy: -2122.959 where: short stacking energy: -896.757 Base-Backbone interact. energy: -3.409 local terms energy: -882.467002 where: bonds (distance) C4'-P energy: -161.993 bonds (distance) P-C4' energy: -152.483 flat angles C4'-P-C4' energy: -189.227 flat angles P-C4'-P energy: -129.965 tors. eta vs tors. theta energy: -248.799 Dist. restrs. and SS energy: 0.509 (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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2914.706307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.706307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.143480 (E_RNA) where: Base-Base interactions energy: -2010.001 where: short stacking energy: -891.168 Base-Backbone interact. energy: -2.168 local terms energy: -902.974653 where: bonds (distance) C4'-P energy: -162.917 bonds (distance) P-C4' energy: -174.020 flat angles C4'-P-C4' energy: -184.470 flat angles P-C4'-P energy: -130.259 tors. eta vs tors. theta energy: -251.308 Dist. restrs. and SS energy: 0.437 (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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2875.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.803933 (E_RNA) where: Base-Base interactions energy: -2040.756 where: short stacking energy: -876.474 Base-Backbone interact. energy: -2.911 local terms energy: -832.136880 where: bonds (distance) C4'-P energy: -138.768 bonds (distance) P-C4' energy: -164.489 flat angles C4'-P-C4' energy: -179.818 flat angles P-C4'-P energy: -109.059 tors. eta vs tors. theta energy: -240.003 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -2711.436809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.436809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.586384 (E_RNA) where: Base-Base interactions energy: -1869.566 where: short stacking energy: -811.104 Base-Backbone interact. energy: -3.216 local terms energy: -838.804462 where: bonds (distance) C4'-P energy: -159.470 bonds (distance) P-C4' energy: -155.278 flat angles C4'-P-C4' energy: -180.593 flat angles P-C4'-P energy: -128.650 tors. eta vs tors. theta energy: -214.813 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2548.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.755150 (E_RNA) where: Base-Base interactions energy: -1752.057 where: short stacking energy: -763.804 Base-Backbone interact. energy: -1.540 local terms energy: -795.158990 where: bonds (distance) C4'-P energy: -146.907 bonds (distance) P-C4' energy: -164.744 flat angles C4'-P-C4' energy: -171.255 flat angles P-C4'-P energy: -99.245 tors. eta vs tors. theta energy: -213.007 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2352.985270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.985270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.016278 (E_RNA) where: Base-Base interactions energy: -1615.966 where: short stacking energy: -705.696 Base-Backbone interact. energy: -3.228 local terms energy: -734.821952 where: bonds (distance) C4'-P energy: -145.349 bonds (distance) P-C4' energy: -152.276 flat angles C4'-P-C4' energy: -155.282 flat angles P-C4'-P energy: -100.335 tors. eta vs tors. theta energy: -181.580 Dist. restrs. and SS energy: 1.031 (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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2148.324202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.324202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.065843 (E_RNA) where: Base-Base interactions energy: -1495.529 where: short stacking energy: -653.198 Base-Backbone interact. energy: -1.994 local terms energy: -651.542076 where: bonds (distance) C4'-P energy: -130.520 bonds (distance) P-C4' energy: -146.825 flat angles C4'-P-C4' energy: -132.286 flat angles P-C4'-P energy: -81.836 tors. eta vs tors. theta energy: -160.074 Dist. restrs. and SS energy: 0.742 (S_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: 413 Temperature: 1.250000 Total energy: -1881.276762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.276762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.356907 (E_RNA) where: Base-Base interactions energy: -1259.148 where: short stacking energy: -576.508 Base-Backbone interact. energy: -1.746 local terms energy: -621.462944 where: bonds (distance) C4'-P energy: -131.949 bonds (distance) P-C4' energy: -119.476 flat angles C4'-P-C4' energy: -158.257 flat angles P-C4'-P energy: -85.201 tors. eta vs tors. theta energy: -126.580 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1559.940724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.940724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.839172 (E_RNA) where: Base-Base interactions energy: -986.308 where: short stacking energy: -481.986 Base-Backbone interact. energy: 2.937 local terms energy: -577.467527 where: bonds (distance) C4'-P energy: -106.055 bonds (distance) P-C4' energy: -137.412 flat angles C4'-P-C4' energy: -159.027 flat angles P-C4'-P energy: -88.307 tors. eta vs tors. theta energy: -86.667 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1338.079947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.079947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.148941 (E_RNA) where: Base-Base interactions energy: -845.395 where: short stacking energy: -416.644 Base-Backbone interact. energy: 2.614 local terms energy: -496.367787 where: bonds (distance) C4'-P energy: -120.154 bonds (distance) P-C4' energy: -138.123 flat angles C4'-P-C4' energy: -126.865 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -54.856 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -3048.931820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.931820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.112190 (E_RNA) where: Base-Base interactions energy: -2156.102 where: short stacking energy: -909.841 Base-Backbone interact. energy: -3.296 local terms energy: -889.713406 where: bonds (distance) C4'-P energy: -162.292 bonds (distance) P-C4' energy: -165.361 flat angles C4'-P-C4' energy: -189.250 flat angles P-C4'-P energy: -128.964 tors. eta vs tors. theta energy: -243.847 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2873.323555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.323555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.641323 (E_RNA) where: Base-Base interactions energy: -1973.353 where: short stacking energy: -870.005 Base-Backbone interact. energy: -0.130 local terms energy: -900.158713 where: bonds (distance) C4'-P energy: -174.217 bonds (distance) P-C4' energy: -159.333 flat angles C4'-P-C4' energy: -174.748 flat angles P-C4'-P energy: -133.782 tors. eta vs tors. theta energy: -258.079 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2846.925035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.925035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.950623 (E_RNA) where: Base-Base interactions energy: -1980.754 where: short stacking energy: -828.673 Base-Backbone interact. energy: -2.739 local terms energy: -864.457322 where: bonds (distance) C4'-P energy: -155.369 bonds (distance) P-C4' energy: -173.920 flat angles C4'-P-C4' energy: -181.579 flat angles P-C4'-P energy: -121.583 tors. eta vs tors. theta energy: -232.006 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2695.277828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.277828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.959592 (E_RNA) where: Base-Base interactions energy: -1859.249 where: short stacking energy: -795.761 Base-Backbone interact. energy: 0.137 local terms energy: -836.847970 where: bonds (distance) C4'-P energy: -159.034 bonds (distance) P-C4' energy: -163.697 flat angles C4'-P-C4' energy: -173.852 flat angles P-C4'-P energy: -116.033 tors. eta vs tors. theta energy: -224.232 Dist. restrs. and SS energy: 0.682 (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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2501.717345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.717345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.455117 (E_RNA) where: Base-Base interactions energy: -1742.428 where: short stacking energy: -766.688 Base-Backbone interact. energy: -2.368 local terms energy: -757.659627 where: bonds (distance) C4'-P energy: -136.727 bonds (distance) P-C4' energy: -155.370 flat angles C4'-P-C4' energy: -163.377 flat angles P-C4'-P energy: -94.496 tors. eta vs tors. theta energy: -207.689 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2331.934355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.934355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.285320 (E_RNA) where: Base-Base interactions energy: -1578.826 where: short stacking energy: -663.029 Base-Backbone interact. energy: 1.043 local terms energy: -754.501945 where: bonds (distance) C4'-P energy: -136.250 bonds (distance) P-C4' energy: -169.738 flat angles C4'-P-C4' energy: -156.079 flat angles P-C4'-P energy: -121.237 tors. eta vs tors. theta energy: -171.198 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2126.284160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.284160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.957352 (E_RNA) where: Base-Base interactions energy: -1465.110 where: short stacking energy: -641.276 Base-Backbone interact. energy: -3.506 local terms energy: -658.341576 where: bonds (distance) C4'-P energy: -132.014 bonds (distance) P-C4' energy: -139.268 flat angles C4'-P-C4' energy: -141.442 flat angles P-C4'-P energy: -96.385 tors. eta vs tors. theta energy: -149.233 Dist. restrs. and SS energy: 0.673 (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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1897.036488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.036488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.249953 (E_RNA) where: Base-Base interactions energy: -1279.909 where: short stacking energy: -575.712 Base-Backbone interact. energy: -2.453 local terms energy: -616.888470 where: bonds (distance) C4'-P energy: -128.412 bonds (distance) P-C4' energy: -145.452 flat angles C4'-P-C4' energy: -140.482 flat angles P-C4'-P energy: -83.137 tors. eta vs tors. theta energy: -119.406 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1603.759183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.759183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.666758 (E_RNA) where: Base-Base interactions energy: -1036.064 where: short stacking energy: -493.587 Base-Backbone interact. energy: 4.084 local terms energy: -572.687019 where: bonds (distance) C4'-P energy: -129.707 bonds (distance) P-C4' energy: -129.379 flat angles C4'-P-C4' energy: -144.109 flat angles P-C4'-P energy: -84.836 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1363.627855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.627855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.193459 (E_RNA) where: Base-Base interactions energy: -855.728 where: short stacking energy: -401.449 Base-Backbone interact. energy: -3.292 local terms energy: -505.173005 where: bonds (distance) C4'-P energy: -118.117 bonds (distance) P-C4' energy: -107.169 flat angles C4'-P-C4' energy: -140.839 flat angles P-C4'-P energy: -82.422 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 0.566 (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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -3030.519008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.519008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.687925 (E_RNA) where: Base-Base interactions energy: -2155.753 where: short stacking energy: -912.178 Base-Backbone interact. energy: -5.175 local terms energy: -869.760344 where: bonds (distance) C4'-P energy: -163.558 bonds (distance) P-C4' energy: -153.057 flat angles C4'-P-C4' energy: -180.463 flat angles P-C4'-P energy: -118.652 tors. eta vs tors. theta energy: -254.030 Dist. restrs. and SS energy: 0.169 (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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2896.644945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.644945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.066853 (E_RNA) where: Base-Base interactions energy: -2011.115 where: short stacking energy: -904.052 Base-Backbone interact. energy: -0.627 local terms energy: -885.324704 where: bonds (distance) C4'-P energy: -155.985 bonds (distance) P-C4' energy: -164.560 flat angles C4'-P-C4' energy: -183.072 flat angles P-C4'-P energy: -119.885 tors. eta vs tors. theta energy: -261.822 Dist. restrs. and SS energy: 0.422 (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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2845.106238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.106238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.981037 (E_RNA) where: Base-Base interactions energy: -1989.475 where: short stacking energy: -820.824 Base-Backbone interact. energy: -3.357 local terms energy: -853.149055 where: bonds (distance) C4'-P energy: -141.000 bonds (distance) P-C4' energy: -154.740 flat angles C4'-P-C4' energy: -187.897 flat angles P-C4'-P energy: -131.230 tors. eta vs tors. theta energy: -238.282 Dist. restrs. and SS energy: 0.875 (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: 415 Temperature: 1.050000 Total energy: -2699.459246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.459246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.015293 (E_RNA) where: Base-Base interactions energy: -1884.893 where: short stacking energy: -773.142 Base-Backbone interact. energy: -1.998 local terms energy: -813.123919 where: bonds (distance) C4'-P energy: -149.408 bonds (distance) P-C4' energy: -153.129 flat angles C4'-P-C4' energy: -173.849 flat angles P-C4'-P energy: -123.066 tors. eta vs tors. theta energy: -213.672 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2472.888471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.888471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.471295 (E_RNA) where: Base-Base interactions energy: -1694.323 where: short stacking energy: -718.416 Base-Backbone interact. energy: -2.018 local terms energy: -777.130170 where: bonds (distance) C4'-P energy: -167.451 bonds (distance) P-C4' energy: -147.982 flat angles C4'-P-C4' energy: -153.879 flat angles P-C4'-P energy: -99.339 tors. eta vs tors. theta energy: -208.479 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2323.394123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.394123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.791260 (E_RNA) where: Base-Base interactions energy: -1587.965 where: short stacking energy: -675.927 Base-Backbone interact. energy: -2.465 local terms energy: -733.360888 where: bonds (distance) C4'-P energy: -145.643 bonds (distance) P-C4' energy: -135.227 flat angles C4'-P-C4' energy: -160.846 flat angles P-C4'-P energy: -124.066 tors. eta vs tors. theta energy: -167.579 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2058.201995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.201995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.242455 (E_RNA) where: Base-Base interactions energy: -1373.675 where: short stacking energy: -621.253 Base-Backbone interact. energy: -3.371 local terms energy: -682.195765 where: bonds (distance) C4'-P energy: -128.822 bonds (distance) P-C4' energy: -144.196 flat angles C4'-P-C4' energy: -147.510 flat angles P-C4'-P energy: -99.925 tors. eta vs tors. theta energy: -161.743 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1928.428161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.428161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.462313 (E_RNA) where: Base-Base interactions energy: -1261.161 where: short stacking energy: -554.118 Base-Backbone interact. energy: -0.586 local terms energy: -667.715325 where: bonds (distance) C4'-P energy: -141.329 bonds (distance) P-C4' energy: -144.575 flat angles C4'-P-C4' energy: -148.295 flat angles P-C4'-P energy: -103.572 tors. eta vs tors. theta energy: -129.945 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1496.919191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.919191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.886299 (E_RNA) where: Base-Base interactions energy: -925.776 where: short stacking energy: -412.953 Base-Backbone interact. energy: -0.227 local terms energy: -572.883673 where: bonds (distance) C4'-P energy: -134.218 bonds (distance) P-C4' energy: -152.078 flat angles C4'-P-C4' energy: -142.425 flat angles P-C4'-P energy: -69.319 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1326.049517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.049517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.643284 (E_RNA) where: Base-Base interactions energy: -820.255 where: short stacking energy: -404.093 Base-Backbone interact. energy: 0.177 local terms energy: -506.565381 where: bonds (distance) C4'-P energy: -124.566 bonds (distance) P-C4' energy: -121.154 flat angles C4'-P-C4' energy: -122.239 flat angles P-C4'-P energy: -91.877 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -3024.352186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.352186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.521383 (E_RNA) where: Base-Base interactions energy: -2154.787 where: short stacking energy: -891.396 Base-Backbone interact. energy: -6.131 local terms energy: -863.603367 where: bonds (distance) C4'-P energy: -151.111 bonds (distance) P-C4' energy: -165.711 flat angles C4'-P-C4' energy: -180.190 flat angles P-C4'-P energy: -123.691 tors. eta vs tors. theta energy: -242.900 Dist. restrs. and SS energy: 0.169 (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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2887.337486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.337486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.585847 (E_RNA) where: Base-Base interactions energy: -1986.107 where: short stacking energy: -875.455 Base-Backbone interact. energy: -2.723 local terms energy: -898.756298 where: bonds (distance) C4'-P energy: -159.836 bonds (distance) P-C4' energy: -159.761 flat angles C4'-P-C4' energy: -193.888 flat angles P-C4'-P energy: -128.966 tors. eta vs tors. theta energy: -256.305 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2857.686267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.686267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.149095 (E_RNA) where: Base-Base interactions energy: -1996.107 where: short stacking energy: -861.123 Base-Backbone interact. energy: -0.817 local terms energy: -861.224740 where: bonds (distance) C4'-P energy: -158.150 bonds (distance) P-C4' energy: -166.849 flat angles C4'-P-C4' energy: -183.173 flat angles P-C4'-P energy: -116.449 tors. eta vs tors. theta energy: -236.604 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2744.931178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.931178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.573589 (E_RNA) where: Base-Base interactions energy: -1921.819 where: short stacking energy: -799.014 Base-Backbone interact. energy: -3.707 local terms energy: -820.047983 where: bonds (distance) C4'-P energy: -140.355 bonds (distance) P-C4' energy: -156.041 flat angles C4'-P-C4' energy: -181.803 flat angles P-C4'-P energy: -114.227 tors. eta vs tors. theta energy: -227.622 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2471.881791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.881791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.970823 (E_RNA) where: Base-Base interactions energy: -1717.072 where: short stacking energy: -739.885 Base-Backbone interact. energy: -3.983 local terms energy: -750.916221 where: bonds (distance) C4'-P energy: -141.594 bonds (distance) P-C4' energy: -110.757 flat angles C4'-P-C4' energy: -163.895 flat angles P-C4'-P energy: -128.427 tors. eta vs tors. theta energy: -206.242 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2338.626797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.626797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.539433 (E_RNA) where: Base-Base interactions energy: -1596.879 where: short stacking energy: -711.792 Base-Backbone interact. energy: -2.249 local terms energy: -740.412164 where: bonds (distance) C4'-P energy: -129.077 bonds (distance) P-C4' energy: -138.523 flat angles C4'-P-C4' energy: -168.798 flat angles P-C4'-P energy: -108.381 tors. eta vs tors. theta energy: -195.633 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2071.009699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.009699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.771446 (E_RNA) where: Base-Base interactions energy: -1431.422 where: short stacking energy: -636.572 Base-Backbone interact. energy: -0.521 local terms energy: -640.827945 where: bonds (distance) C4'-P energy: -124.692 bonds (distance) P-C4' energy: -134.999 flat angles C4'-P-C4' energy: -137.399 flat angles P-C4'-P energy: -89.000 tors. eta vs tors. theta energy: -154.738 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1915.899826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.899826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.758510 (E_RNA) where: Base-Base interactions energy: -1313.715 where: short stacking energy: -546.273 Base-Backbone interact. energy: -3.960 local terms energy: -599.083421 where: bonds (distance) C4'-P energy: -116.027 bonds (distance) P-C4' energy: -145.281 flat angles C4'-P-C4' energy: -122.696 flat angles P-C4'-P energy: -86.003 tors. eta vs tors. theta energy: -129.076 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1550.235631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.235631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.976175 (E_RNA) where: Base-Base interactions energy: -990.326 where: short stacking energy: -481.596 Base-Backbone interact. energy: 3.126 local terms energy: -563.775539 where: bonds (distance) C4'-P energy: -120.604 bonds (distance) P-C4' energy: -137.310 flat angles C4'-P-C4' energy: -131.058 flat angles P-C4'-P energy: -87.257 tors. eta vs tors. theta energy: -87.547 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1354.978228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.978228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.363728 (E_RNA) where: Base-Base interactions energy: -828.497 where: short stacking energy: -409.147 Base-Backbone interact. energy: -1.452 local terms energy: -527.415014 where: bonds (distance) C4'-P energy: -113.893 bonds (distance) P-C4' energy: -123.735 flat angles C4'-P-C4' energy: -155.874 flat angles P-C4'-P energy: -68.822 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -3036.225806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.225806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.248169 (E_RNA) where: Base-Base interactions energy: -2156.050 where: short stacking energy: -914.168 Base-Backbone interact. energy: -4.351 local terms energy: -876.847484 where: bonds (distance) C4'-P energy: -166.557 bonds (distance) P-C4' energy: -167.277 flat angles C4'-P-C4' energy: -195.243 flat angles P-C4'-P energy: -109.885 tors. eta vs tors. theta energy: -237.885 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2895.661625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.661625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.364204 (E_RNA) where: Base-Base interactions energy: -2000.003 where: short stacking energy: -894.878 Base-Backbone interact. energy: -1.798 local terms energy: -894.563998 where: bonds (distance) C4'-P energy: -164.279 bonds (distance) P-C4' energy: -156.513 flat angles C4'-P-C4' energy: -189.514 flat angles P-C4'-P energy: -133.242 tors. eta vs tors. theta energy: -251.016 Dist. restrs. and SS energy: 0.703 (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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2852.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.584692 (E_RNA) where: Base-Base interactions energy: -2014.679 where: short stacking energy: -846.982 Base-Backbone interact. energy: -4.275 local terms energy: -833.630933 where: bonds (distance) C4'-P energy: -156.219 bonds (distance) P-C4' energy: -150.411 flat angles C4'-P-C4' energy: -174.810 flat angles P-C4'-P energy: -115.935 tors. eta vs tors. theta energy: -236.256 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2782.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.657876 (E_RNA) where: Base-Base interactions energy: -1957.433 where: short stacking energy: -804.594 Base-Backbone interact. energy: -0.931 local terms energy: -824.293615 where: bonds (distance) C4'-P energy: -141.884 bonds (distance) P-C4' energy: -155.333 flat angles C4'-P-C4' energy: -184.899 flat angles P-C4'-P energy: -108.276 tors. eta vs tors. theta energy: -233.901 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2486.614022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.614022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.164047 (E_RNA) where: Base-Base interactions energy: -1709.503 where: short stacking energy: -762.759 Base-Backbone interact. energy: 0.406 local terms energy: -778.066702 where: bonds (distance) C4'-P energy: -141.285 bonds (distance) P-C4' energy: -150.067 flat angles C4'-P-C4' energy: -171.231 flat angles P-C4'-P energy: -108.842 tors. eta vs tors. theta energy: -206.642 Dist. restrs. and SS energy: 0.550 (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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2276.565536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.565536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.595078 (E_RNA) where: Base-Base interactions energy: -1550.694 where: short stacking energy: -679.446 Base-Backbone interact. energy: -2.959 local terms energy: -723.942153 where: bonds (distance) C4'-P energy: -146.080 bonds (distance) P-C4' energy: -132.602 flat angles C4'-P-C4' energy: -174.798 flat angles P-C4'-P energy: -82.674 tors. eta vs tors. theta energy: -187.787 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2145.242467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.242467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.975988 (E_RNA) where: Base-Base interactions energy: -1451.107 where: short stacking energy: -657.959 Base-Backbone interact. energy: -6.036 local terms energy: -688.833487 where: bonds (distance) C4'-P energy: -126.884 bonds (distance) P-C4' energy: -130.860 flat angles C4'-P-C4' energy: -158.820 flat angles P-C4'-P energy: -100.810 tors. eta vs tors. theta energy: -171.460 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1894.527598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.527598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.065458 (E_RNA) where: Base-Base interactions energy: -1250.775 where: short stacking energy: -546.329 Base-Backbone interact. energy: 0.198 local terms energy: -645.488123 where: bonds (distance) C4'-P energy: -132.967 bonds (distance) P-C4' energy: -151.613 flat angles C4'-P-C4' energy: -130.693 flat angles P-C4'-P energy: -111.689 tors. eta vs tors. theta energy: -118.527 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1448.614339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.614339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.986031 (E_RNA) where: Base-Base interactions energy: -958.402 where: short stacking energy: -453.614 Base-Backbone interact. energy: 2.943 local terms energy: -493.527174 where: bonds (distance) C4'-P energy: -143.662 bonds (distance) P-C4' energy: -103.931 flat angles C4'-P-C4' energy: -100.969 flat angles P-C4'-P energy: -73.496 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1349.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.135262 (E_RNA) where: Base-Base interactions energy: -841.746 where: short stacking energy: -397.239 Base-Backbone interact. energy: -0.955 local terms energy: -507.434871 where: bonds (distance) C4'-P energy: -143.476 bonds (distance) P-C4' energy: -132.924 flat angles C4'-P-C4' energy: -130.232 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -3018.583919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.583919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.749926 (E_RNA) where: Base-Base interactions energy: -2147.493 where: short stacking energy: -907.407 Base-Backbone interact. energy: -5.103 local terms energy: -866.154082 where: bonds (distance) C4'-P energy: -166.601 bonds (distance) P-C4' energy: -159.018 flat angles C4'-P-C4' energy: -182.132 flat angles P-C4'-P energy: -126.130 tors. eta vs tors. theta energy: -232.273 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2876.905753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.905753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.461035 (E_RNA) where: Base-Base interactions energy: -1988.325 where: short stacking energy: -902.856 Base-Backbone interact. energy: -4.989 local terms energy: -884.146844 where: bonds (distance) C4'-P energy: -150.616 bonds (distance) P-C4' energy: -171.496 flat angles C4'-P-C4' energy: -191.825 flat angles P-C4'-P energy: -117.909 tors. eta vs tors. theta energy: -252.300 Dist. restrs. and SS energy: 0.555 (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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2897.331823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.331823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.920375 (E_RNA) where: Base-Base interactions energy: -2027.262 where: short stacking energy: -869.809 Base-Backbone interact. energy: -6.238 local terms energy: -864.420120 where: bonds (distance) C4'-P energy: -154.352 bonds (distance) P-C4' energy: -144.315 flat angles C4'-P-C4' energy: -184.904 flat angles P-C4'-P energy: -139.857 tors. eta vs tors. theta energy: -240.992 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2723.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.242947 (E_RNA) where: Base-Base interactions energy: -1927.862 where: short stacking energy: -799.295 Base-Backbone interact. energy: 1.514 local terms energy: -797.894650 where: bonds (distance) C4'-P energy: -142.280 bonds (distance) P-C4' energy: -157.989 flat angles C4'-P-C4' energy: -153.469 flat angles P-C4'-P energy: -124.849 tors. eta vs tors. theta energy: -219.307 Dist. restrs. and SS energy: 0.574 (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: 418 Temperature: 1.100000 Total energy: -2509.900903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.900903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.927340 (E_RNA) where: Base-Base interactions energy: -1730.663 where: short stacking energy: -755.580 Base-Backbone interact. energy: 0.363 local terms energy: -780.627243 where: bonds (distance) C4'-P energy: -132.205 bonds (distance) P-C4' energy: -146.817 flat angles C4'-P-C4' energy: -175.704 flat angles P-C4'-P energy: -123.315 tors. eta vs tors. theta energy: -202.588 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2308.379075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.379075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.212306 (E_RNA) where: Base-Base interactions energy: -1589.837 where: short stacking energy: -687.045 Base-Backbone interact. energy: -2.008 local terms energy: -717.367587 where: bonds (distance) C4'-P energy: -146.089 bonds (distance) P-C4' energy: -154.370 flat angles C4'-P-C4' energy: -158.473 flat angles P-C4'-P energy: -89.882 tors. eta vs tors. theta energy: -168.554 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2146.242491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.242491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.280273 (E_RNA) where: Base-Base interactions energy: -1466.234 where: short stacking energy: -657.235 Base-Backbone interact. energy: 0.347 local terms energy: -681.393539 where: bonds (distance) C4'-P energy: -152.770 bonds (distance) P-C4' energy: -120.860 flat angles C4'-P-C4' energy: -159.483 flat angles P-C4'-P energy: -105.743 tors. eta vs tors. theta energy: -142.538 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1855.819846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.819846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.457701 (E_RNA) where: Base-Base interactions energy: -1196.411 where: short stacking energy: -545.092 Base-Backbone interact. energy: 0.117 local terms energy: -661.163414 where: bonds (distance) C4'-P energy: -127.160 bonds (distance) P-C4' energy: -161.743 flat angles C4'-P-C4' energy: -148.580 flat angles P-C4'-P energy: -110.178 tors. eta vs tors. theta energy: -113.502 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1600.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.688757 (E_RNA) where: Base-Base interactions energy: -1026.313 where: short stacking energy: -459.234 Base-Backbone interact. energy: 0.899 local terms energy: -575.275063 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -151.182 flat angles C4'-P-C4' energy: -126.421 flat angles P-C4'-P energy: -92.965 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1318.412272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.412272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.418594 (E_RNA) where: Base-Base interactions energy: -826.911 where: short stacking energy: -384.250 Base-Backbone interact. energy: 0.460 local terms energy: -492.967768 where: bonds (distance) C4'-P energy: -125.885 bonds (distance) P-C4' energy: -122.537 flat angles C4'-P-C4' energy: -130.909 flat angles P-C4'-P energy: -68.052 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -3049.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.218198 (E_RNA) where: Base-Base interactions energy: -2173.213 where: short stacking energy: -909.313 Base-Backbone interact. energy: -2.918 local terms energy: -874.087463 where: bonds (distance) C4'-P energy: -161.747 bonds (distance) P-C4' energy: -152.756 flat angles C4'-P-C4' energy: -179.425 flat angles P-C4'-P energy: -128.559 tors. eta vs tors. theta energy: -251.601 Dist. restrs. and SS energy: 0.322 (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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2870.029960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.029960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.450585 (E_RNA) where: Base-Base interactions energy: -2020.357 where: short stacking energy: -878.510 Base-Backbone interact. energy: 0.931 local terms energy: -851.024441 where: bonds (distance) C4'-P energy: -140.068 bonds (distance) P-C4' energy: -157.408 flat angles C4'-P-C4' energy: -179.087 flat angles P-C4'-P energy: -122.449 tors. eta vs tors. theta energy: -252.012 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2862.932191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.932191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.551689 (E_RNA) where: Base-Base interactions energy: -2010.827 where: short stacking energy: -865.622 Base-Backbone interact. energy: -1.614 local terms energy: -851.110240 where: bonds (distance) C4'-P energy: -160.933 bonds (distance) P-C4' energy: -149.004 flat angles C4'-P-C4' energy: -186.078 flat angles P-C4'-P energy: -109.746 tors. eta vs tors. theta energy: -245.349 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -2713.754452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.754452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.215351 (E_RNA) where: Base-Base interactions energy: -1931.595 where: short stacking energy: -813.100 Base-Backbone interact. energy: -6.551 local terms energy: -776.069830 where: bonds (distance) C4'-P energy: -137.021 bonds (distance) P-C4' energy: -149.178 flat angles C4'-P-C4' energy: -165.228 flat angles P-C4'-P energy: -114.197 tors. eta vs tors. theta energy: -210.447 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2551.394169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.394169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.899672 (E_RNA) where: Base-Base interactions energy: -1750.102 where: short stacking energy: -767.809 Base-Backbone interact. energy: 0.413 local terms energy: -802.210182 where: bonds (distance) C4'-P energy: -154.008 bonds (distance) P-C4' energy: -165.119 flat angles C4'-P-C4' energy: -176.122 flat angles P-C4'-P energy: -93.824 tors. eta vs tors. theta energy: -213.138 Dist. restrs. and SS energy: 0.506 (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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2244.176771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.176771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.811076 (E_RNA) where: Base-Base interactions energy: -1521.910 where: short stacking energy: -659.810 Base-Backbone interact. energy: -3.197 local terms energy: -719.704359 where: bonds (distance) C4'-P energy: -136.487 bonds (distance) P-C4' energy: -152.020 flat angles C4'-P-C4' energy: -168.564 flat angles P-C4'-P energy: -96.094 tors. eta vs tors. theta energy: -166.539 Dist. restrs. and SS energy: 0.634 (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: 419 Temperature: 1.200000 Total energy: -2062.394185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.394185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.067692 (E_RNA) where: Base-Base interactions energy: -1386.127 where: short stacking energy: -603.166 Base-Backbone interact. energy: -0.120 local terms energy: -676.820344 where: bonds (distance) C4'-P energy: -128.268 bonds (distance) P-C4' energy: -150.729 flat angles C4'-P-C4' energy: -166.366 flat angles P-C4'-P energy: -90.878 tors. eta vs tors. theta energy: -140.579 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1924.993113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.993113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.505850 (E_RNA) where: Base-Base interactions energy: -1319.687 where: short stacking energy: -594.697 Base-Backbone interact. energy: 2.473 local terms energy: -609.291774 where: bonds (distance) C4'-P energy: -148.226 bonds (distance) P-C4' energy: -128.265 flat angles C4'-P-C4' energy: -146.888 flat angles P-C4'-P energy: -59.186 tors. eta vs tors. theta energy: -126.726 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1665.764250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.764250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.750229 (E_RNA) where: Base-Base interactions energy: -1117.013 where: short stacking energy: -513.114 Base-Backbone interact. energy: 5.404 local terms energy: -555.141215 where: bonds (distance) C4'-P energy: -140.362 bonds (distance) P-C4' energy: -123.452 flat angles C4'-P-C4' energy: -128.907 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -102.593 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1342.237185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.237185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.749640 (E_RNA) where: Base-Base interactions energy: -796.651 where: short stacking energy: -369.449 Base-Backbone interact. energy: 5.981 local terms energy: -552.079524 where: bonds (distance) C4'-P energy: -129.460 bonds (distance) P-C4' energy: -148.639 flat angles C4'-P-C4' energy: -146.709 flat angles P-C4'-P energy: -85.247 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.512 (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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -3042.185255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.185255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.722730 (E_RNA) where: Base-Base interactions energy: -2146.899 where: short stacking energy: -874.769 Base-Backbone interact. energy: -3.916 local terms energy: -891.907442 where: bonds (distance) C4'-P energy: -161.936 bonds (distance) P-C4' energy: -175.949 flat angles C4'-P-C4' energy: -188.981 flat angles P-C4'-P energy: -127.777 tors. eta vs tors. theta energy: -237.264 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2896.459478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.459478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.818464 (E_RNA) where: Base-Base interactions energy: -2014.102 where: short stacking energy: -889.873 Base-Backbone interact. energy: -3.116 local terms energy: -879.600554 where: bonds (distance) C4'-P energy: -161.503 bonds (distance) P-C4' energy: -155.469 flat angles C4'-P-C4' energy: -181.018 flat angles P-C4'-P energy: -122.211 tors. eta vs tors. theta energy: -259.399 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2847.491710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.491710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.806232 (E_RNA) where: Base-Base interactions energy: -1981.250 where: short stacking energy: -825.414 Base-Backbone interact. energy: -4.803 local terms energy: -862.752857 where: bonds (distance) C4'-P energy: -150.387 bonds (distance) P-C4' energy: -164.505 flat angles C4'-P-C4' energy: -194.746 flat angles P-C4'-P energy: -118.333 tors. eta vs tors. theta energy: -234.780 Dist. restrs. and SS energy: 1.315 (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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2748.789817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.789817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.213891 (E_RNA) where: Base-Base interactions energy: -1938.132 where: short stacking energy: -830.871 Base-Backbone interact. energy: -3.000 local terms energy: -808.082718 where: bonds (distance) C4'-P energy: -145.758 bonds (distance) P-C4' energy: -133.480 flat angles C4'-P-C4' energy: -185.183 flat angles P-C4'-P energy: -126.425 tors. eta vs tors. theta energy: -217.236 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2570.736861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.736861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.298459 (E_RNA) where: Base-Base interactions energy: -1760.228 where: short stacking energy: -799.636 Base-Backbone interact. energy: -1.813 local terms energy: -809.257210 where: bonds (distance) C4'-P energy: -155.478 bonds (distance) P-C4' energy: -160.952 flat angles C4'-P-C4' energy: -158.238 flat angles P-C4'-P energy: -117.029 tors. eta vs tors. theta energy: -217.560 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2348.778827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.778827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.566498 (E_RNA) where: Base-Base interactions energy: -1610.258 where: short stacking energy: -700.318 Base-Backbone interact. energy: -4.122 local terms energy: -735.186180 where: bonds (distance) C4'-P energy: -136.014 bonds (distance) P-C4' energy: -163.119 flat angles C4'-P-C4' energy: -156.354 flat angles P-C4'-P energy: -101.408 tors. eta vs tors. theta energy: -178.292 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2056.467740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.467740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.887367 (E_RNA) where: Base-Base interactions energy: -1368.750 where: short stacking energy: -602.072 Base-Backbone interact. energy: -1.083 local terms energy: -687.054197 where: bonds (distance) C4'-P energy: -147.324 bonds (distance) P-C4' energy: -136.876 flat angles C4'-P-C4' energy: -145.630 flat angles P-C4'-P energy: -100.542 tors. eta vs tors. theta energy: -156.682 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1942.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.082508 (E_RNA) where: Base-Base interactions energy: -1303.703 where: short stacking energy: -589.376 Base-Backbone interact. energy: -2.593 local terms energy: -637.785957 where: bonds (distance) C4'-P energy: -142.281 bonds (distance) P-C4' energy: -123.355 flat angles C4'-P-C4' energy: -146.685 flat angles P-C4'-P energy: -88.026 tors. eta vs tors. theta energy: -137.439 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1704.178827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.178827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.452804 (E_RNA) where: Base-Base interactions energy: -1141.673 where: short stacking energy: -527.818 Base-Backbone interact. energy: -0.029 local terms energy: -563.750354 where: bonds (distance) C4'-P energy: -119.408 bonds (distance) P-C4' energy: -130.198 flat angles C4'-P-C4' energy: -141.933 flat angles P-C4'-P energy: -75.746 tors. eta vs tors. theta energy: -96.464 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1315.720866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.720866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.845448 (E_RNA) where: Base-Base interactions energy: -813.240 where: short stacking energy: -398.440 Base-Backbone interact. energy: -1.801 local terms energy: -501.803964 where: bonds (distance) C4'-P energy: -123.139 bonds (distance) P-C4' energy: -137.906 flat angles C4'-P-C4' energy: -111.981 flat angles P-C4'-P energy: -84.368 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 1.125 (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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -3043.684852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.684852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.093103 (E_RNA) where: Base-Base interactions energy: -2169.801 where: short stacking energy: -896.697 Base-Backbone interact. energy: -4.474 local terms energy: -869.818175 where: bonds (distance) C4'-P energy: -171.001 bonds (distance) P-C4' energy: -155.032 flat angles C4'-P-C4' energy: -182.583 flat angles P-C4'-P energy: -121.401 tors. eta vs tors. theta energy: -239.800 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2898.737797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.737797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.455445 (E_RNA) where: Base-Base interactions energy: -2014.201 where: short stacking energy: -858.176 Base-Backbone interact. energy: -2.834 local terms energy: -882.419887 where: bonds (distance) C4'-P energy: -140.490 bonds (distance) P-C4' energy: -166.727 flat angles C4'-P-C4' energy: -188.830 flat angles P-C4'-P energy: -140.605 tors. eta vs tors. theta energy: -245.768 Dist. restrs. and SS energy: 0.718 (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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2849.496962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.496962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.282281 (E_RNA) where: Base-Base interactions energy: -2002.775 where: short stacking energy: -837.861 Base-Backbone interact. energy: -5.058 local terms energy: -842.449610 where: bonds (distance) C4'-P energy: -145.880 bonds (distance) P-C4' energy: -164.424 flat angles C4'-P-C4' energy: -178.773 flat angles P-C4'-P energy: -125.889 tors. eta vs tors. theta energy: -227.484 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2691.805527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.805527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.235906 (E_RNA) where: Base-Base interactions energy: -1911.391 where: short stacking energy: -794.828 Base-Backbone interact. energy: -5.386 local terms energy: -775.459103 where: bonds (distance) C4'-P energy: -143.650 bonds (distance) P-C4' energy: -144.212 flat angles C4'-P-C4' energy: -169.626 flat angles P-C4'-P energy: -106.905 tors. eta vs tors. theta energy: -211.067 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2542.973776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.973776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.739683 (E_RNA) where: Base-Base interactions energy: -1784.832 where: short stacking energy: -805.071 Base-Backbone interact. energy: -1.038 local terms energy: -757.870306 where: bonds (distance) C4'-P energy: -122.318 bonds (distance) P-C4' energy: -140.349 flat angles C4'-P-C4' energy: -175.071 flat angles P-C4'-P energy: -112.767 tors. eta vs tors. theta energy: -207.365 Dist. restrs. and SS energy: 0.766 (S_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: 421 Temperature: 1.150000 Total energy: -2310.088261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.088261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.845451 (E_RNA) where: Base-Base interactions energy: -1575.617 where: short stacking energy: -666.695 Base-Backbone interact. energy: 2.216 local terms energy: -737.444291 where: bonds (distance) C4'-P energy: -148.844 bonds (distance) P-C4' energy: -145.953 flat angles C4'-P-C4' energy: -158.342 flat angles P-C4'-P energy: -110.669 tors. eta vs tors. theta energy: -173.635 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2057.465286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.465286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.149457 (E_RNA) where: Base-Base interactions energy: -1323.877 where: short stacking energy: -617.127 Base-Backbone interact. energy: -1.270 local terms energy: -733.002476 where: bonds (distance) C4'-P energy: -147.978 bonds (distance) P-C4' energy: -159.256 flat angles C4'-P-C4' energy: -171.829 flat angles P-C4'-P energy: -104.709 tors. eta vs tors. theta energy: -149.230 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1966.923829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.923829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.340810 (E_RNA) where: Base-Base interactions energy: -1366.869 where: short stacking energy: -590.688 Base-Backbone interact. energy: -3.739 local terms energy: -597.733183 where: bonds (distance) C4'-P energy: -134.777 bonds (distance) P-C4' energy: -112.950 flat angles C4'-P-C4' energy: -149.226 flat angles P-C4'-P energy: -79.405 tors. eta vs tors. theta energy: -121.376 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1664.624254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.624254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.395248 (E_RNA) where: Base-Base interactions energy: -1103.670 where: short stacking energy: -470.472 Base-Backbone interact. energy: 0.343 local terms energy: -562.068644 where: bonds (distance) C4'-P energy: -114.087 bonds (distance) P-C4' energy: -135.900 flat angles C4'-P-C4' energy: -153.021 flat angles P-C4'-P energy: -66.798 tors. eta vs tors. theta energy: -92.263 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1312.735090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.735090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.605452 (E_RNA) where: Base-Base interactions energy: -848.220 where: short stacking energy: -417.179 Base-Backbone interact. energy: 3.895 local terms energy: -469.279966 where: bonds (distance) C4'-P energy: -123.020 bonds (distance) P-C4' energy: -121.486 flat angles C4'-P-C4' energy: -122.820 flat angles P-C4'-P energy: -47.929 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -3050.837793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.837793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.377418 (E_RNA) where: Base-Base interactions energy: -2169.902 where: short stacking energy: -890.945 Base-Backbone interact. energy: -5.039 local terms energy: -876.436755 where: bonds (distance) C4'-P energy: -163.860 bonds (distance) P-C4' energy: -153.833 flat angles C4'-P-C4' energy: -188.698 flat angles P-C4'-P energy: -124.381 tors. eta vs tors. theta energy: -245.665 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2918.801289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.801289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.076200 (E_RNA) where: Base-Base interactions energy: -2013.844 where: short stacking energy: -848.762 Base-Backbone interact. energy: -1.943 local terms energy: -903.289905 where: bonds (distance) C4'-P energy: -180.780 bonds (distance) P-C4' energy: -156.376 flat angles C4'-P-C4' energy: -190.807 flat angles P-C4'-P energy: -134.008 tors. eta vs tors. theta energy: -241.319 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2870.452774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.452774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.603598 (E_RNA) where: Base-Base interactions energy: -2032.432 where: short stacking energy: -874.028 Base-Backbone interact. energy: 0.929 local terms energy: -839.101263 where: bonds (distance) C4'-P energy: -134.275 bonds (distance) P-C4' energy: -154.889 flat angles C4'-P-C4' energy: -182.631 flat angles P-C4'-P energy: -129.742 tors. eta vs tors. theta energy: -237.564 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2721.983115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.983115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.635623 (E_RNA) where: Base-Base interactions energy: -1961.854 where: short stacking energy: -769.890 Base-Backbone interact. energy: -0.053 local terms energy: -760.727921 where: bonds (distance) C4'-P energy: -147.216 bonds (distance) P-C4' energy: -145.025 flat angles C4'-P-C4' energy: -167.571 flat angles P-C4'-P energy: -107.506 tors. eta vs tors. theta energy: -193.411 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2517.808977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.808977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.911780 (E_RNA) where: Base-Base interactions energy: -1743.461 where: short stacking energy: -780.952 Base-Backbone interact. energy: -4.650 local terms energy: -770.801176 where: bonds (distance) C4'-P energy: -149.547 bonds (distance) P-C4' energy: -133.051 flat angles C4'-P-C4' energy: -173.230 flat angles P-C4'-P energy: -108.159 tors. eta vs tors. theta energy: -206.813 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2369.403638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.403638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.087180 (E_RNA) where: Base-Base interactions energy: -1633.728 where: short stacking energy: -716.847 Base-Backbone interact. energy: -1.803 local terms energy: -734.555266 where: bonds (distance) C4'-P energy: -145.713 bonds (distance) P-C4' energy: -141.820 flat angles C4'-P-C4' energy: -154.416 flat angles P-C4'-P energy: -107.376 tors. eta vs tors. theta energy: -185.231 Dist. restrs. and SS energy: 0.684 (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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2069.250881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.250881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.601813 (E_RNA) where: Base-Base interactions energy: -1386.333 where: short stacking energy: -592.150 Base-Backbone interact. energy: 3.693 local terms energy: -687.961024 where: bonds (distance) C4'-P energy: -143.884 bonds (distance) P-C4' energy: -161.729 flat angles C4'-P-C4' energy: -145.323 flat angles P-C4'-P energy: -98.329 tors. eta vs tors. theta energy: -138.696 Dist. restrs. and SS energy: 1.351 (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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1981.092410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.092410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.550422 (E_RNA) where: Base-Base interactions energy: -1327.669 where: short stacking energy: -600.323 Base-Backbone interact. energy: 1.554 local terms energy: -655.435377 where: bonds (distance) C4'-P energy: -133.306 bonds (distance) P-C4' energy: -137.780 flat angles C4'-P-C4' energy: -144.673 flat angles P-C4'-P energy: -102.726 tors. eta vs tors. theta energy: -136.950 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1721.804616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.804616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.850244 (E_RNA) where: Base-Base interactions energy: -1183.018 where: short stacking energy: -494.132 Base-Backbone interact. energy: 1.169 local terms energy: -541.000999 where: bonds (distance) C4'-P energy: -105.756 bonds (distance) P-C4' energy: -140.005 flat angles C4'-P-C4' energy: -138.934 flat angles P-C4'-P energy: -77.850 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1286.875091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.875091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.882420 (E_RNA) where: Base-Base interactions energy: -764.286 where: short stacking energy: -365.388 Base-Backbone interact. energy: 3.791 local terms energy: -530.386730 where: bonds (distance) C4'-P energy: -139.250 bonds (distance) P-C4' energy: -131.831 flat angles C4'-P-C4' energy: -133.274 flat angles P-C4'-P energy: -83.478 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -3041.982736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.982736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.333182 (E_RNA) where: Base-Base interactions energy: -2175.970 where: short stacking energy: -879.950 Base-Backbone interact. energy: -4.423 local terms energy: -861.939598 where: bonds (distance) C4'-P energy: -160.790 bonds (distance) P-C4' energy: -156.287 flat angles C4'-P-C4' energy: -170.430 flat angles P-C4'-P energy: -136.290 tors. eta vs tors. theta energy: -238.141 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2931.536672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.536672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.869831 (E_RNA) where: Base-Base interactions energy: -2036.879 where: short stacking energy: -878.926 Base-Backbone interact. energy: -4.712 local terms energy: -890.278652 where: bonds (distance) C4'-P energy: -156.419 bonds (distance) P-C4' energy: -152.545 flat angles C4'-P-C4' energy: -200.030 flat angles P-C4'-P energy: -128.746 tors. eta vs tors. theta energy: -252.539 Dist. restrs. and SS energy: 0.333 (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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2846.215652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.215652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.448683 (E_RNA) where: Base-Base interactions energy: -1981.832 where: short stacking energy: -813.392 Base-Backbone interact. energy: -3.369 local terms energy: -861.247978 where: bonds (distance) C4'-P energy: -149.959 bonds (distance) P-C4' energy: -169.849 flat angles C4'-P-C4' energy: -190.791 flat angles P-C4'-P energy: -121.431 tors. eta vs tors. theta energy: -229.217 Dist. restrs. and SS energy: 0.233 (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: 423 Temperature: 1.050000 Total energy: -2728.668118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.668118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.303474 (E_RNA) where: Base-Base interactions energy: -1936.697 where: short stacking energy: -768.931 Base-Backbone interact. energy: 1.716 local terms energy: -794.322434 where: bonds (distance) C4'-P energy: -142.388 bonds (distance) P-C4' energy: -151.961 flat angles C4'-P-C4' energy: -165.537 flat angles P-C4'-P energy: -123.443 tors. eta vs tors. theta energy: -210.993 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2513.085678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.085678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.609596 (E_RNA) where: Base-Base interactions energy: -1751.126 where: short stacking energy: -778.319 Base-Backbone interact. energy: -0.551 local terms energy: -761.932347 where: bonds (distance) C4'-P energy: -133.274 bonds (distance) P-C4' energy: -123.687 flat angles C4'-P-C4' energy: -169.900 flat angles P-C4'-P energy: -126.314 tors. eta vs tors. theta energy: -208.758 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2309.763791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.763791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.078749 (E_RNA) where: Base-Base interactions energy: -1587.363 where: short stacking energy: -706.819 Base-Backbone interact. energy: -5.017 local terms energy: -718.698500 where: bonds (distance) C4'-P energy: -139.223 bonds (distance) P-C4' energy: -142.498 flat angles C4'-P-C4' energy: -168.666 flat angles P-C4'-P energy: -96.462 tors. eta vs tors. theta energy: -171.849 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2057.055556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.055556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.081884 (E_RNA) where: Base-Base interactions energy: -1382.071 where: short stacking energy: -609.296 Base-Backbone interact. energy: -0.900 local terms energy: -676.110497 where: bonds (distance) C4'-P energy: -133.808 bonds (distance) P-C4' energy: -144.241 flat angles C4'-P-C4' energy: -168.419 flat angles P-C4'-P energy: -79.649 tors. eta vs tors. theta energy: -149.993 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1914.314942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.314942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.082703 (E_RNA) where: Base-Base interactions energy: -1253.737 where: short stacking energy: -565.927 Base-Backbone interact. energy: 0.483 local terms energy: -661.828557 where: bonds (distance) C4'-P energy: -128.249 bonds (distance) P-C4' energy: -167.530 flat angles C4'-P-C4' energy: -149.256 flat angles P-C4'-P energy: -84.765 tors. eta vs tors. theta energy: -132.029 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1674.964306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.964306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.808785 (E_RNA) where: Base-Base interactions energy: -1116.881 where: short stacking energy: -510.474 Base-Backbone interact. energy: 3.878 local terms energy: -562.804823 where: bonds (distance) C4'-P energy: -110.737 bonds (distance) P-C4' energy: -140.689 flat angles C4'-P-C4' energy: -144.899 flat angles P-C4'-P energy: -80.678 tors. eta vs tors. theta energy: -85.801 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1310.560371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.560371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.383927 (E_RNA) where: Base-Base interactions energy: -787.043 where: short stacking energy: -379.596 Base-Backbone interact. energy: -0.840 local terms energy: -523.501040 where: bonds (distance) C4'-P energy: -122.723 bonds (distance) P-C4' energy: -137.826 flat angles C4'-P-C4' energy: -122.761 flat angles P-C4'-P energy: -78.117 tors. eta vs tors. theta energy: -62.074 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -3048.274643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.274643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.591398 (E_RNA) where: Base-Base interactions energy: -2128.753 where: short stacking energy: -900.242 Base-Backbone interact. energy: -3.960 local terms energy: -915.878750 where: bonds (distance) C4'-P energy: -156.267 bonds (distance) P-C4' energy: -189.605 flat angles C4'-P-C4' energy: -190.444 flat angles P-C4'-P energy: -133.162 tors. eta vs tors. theta energy: -246.401 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2893.410079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.410079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.119723 (E_RNA) where: Base-Base interactions energy: -2013.109 where: short stacking energy: -899.119 Base-Backbone interact. energy: 4.170 local terms energy: -885.181023 where: bonds (distance) C4'-P energy: -159.194 bonds (distance) P-C4' energy: -147.998 flat angles C4'-P-C4' energy: -196.963 flat angles P-C4'-P energy: -125.392 tors. eta vs tors. theta energy: -255.634 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2841.351565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.351565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.858528 (E_RNA) where: Base-Base interactions energy: -1985.936 where: short stacking energy: -835.247 Base-Backbone interact. energy: -3.025 local terms energy: -852.898445 where: bonds (distance) C4'-P energy: -146.170 bonds (distance) P-C4' energy: -185.333 flat angles C4'-P-C4' energy: -181.463 flat angles P-C4'-P energy: -108.454 tors. eta vs tors. theta energy: -231.479 Dist. restrs. and SS energy: 0.507 (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: 424 Temperature: 1.050000 Total energy: -2736.086670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.086670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.223690 (E_RNA) where: Base-Base interactions energy: -1926.142 where: short stacking energy: -807.576 Base-Backbone interact. energy: -2.986 local terms energy: -807.096008 where: bonds (distance) C4'-P energy: -150.925 bonds (distance) P-C4' energy: -146.608 flat angles C4'-P-C4' energy: -170.394 flat angles P-C4'-P energy: -114.675 tors. eta vs tors. theta energy: -224.494 Dist. restrs. and SS energy: 0.137 (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: 424 Temperature: 1.100000 Total energy: -2542.411718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.411718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.811307 (E_RNA) where: Base-Base interactions energy: -1782.247 where: short stacking energy: -785.339 Base-Backbone interact. energy: -1.283 local terms energy: -759.281418 where: bonds (distance) C4'-P energy: -137.311 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -177.112 flat angles P-C4'-P energy: -94.187 tors. eta vs tors. theta energy: -212.824 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2328.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.362459 (E_RNA) where: Base-Base interactions energy: -1606.498 where: short stacking energy: -693.455 Base-Backbone interact. energy: 0.693 local terms energy: -723.557797 where: bonds (distance) C4'-P energy: -133.129 bonds (distance) P-C4' energy: -153.849 flat angles C4'-P-C4' energy: -164.643 flat angles P-C4'-P energy: -96.678 tors. eta vs tors. theta energy: -175.259 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2116.129482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.129482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.535530 (E_RNA) where: Base-Base interactions energy: -1444.107 where: short stacking energy: -638.197 Base-Backbone interact. energy: -1.512 local terms energy: -670.916407 where: bonds (distance) C4'-P energy: -119.762 bonds (distance) P-C4' energy: -141.168 flat angles C4'-P-C4' energy: -147.971 flat angles P-C4'-P energy: -100.826 tors. eta vs tors. theta energy: -161.189 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2026.523442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.523442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.639277 (E_RNA) where: Base-Base interactions energy: -1369.954 where: short stacking energy: -594.324 Base-Backbone interact. energy: 0.772 local terms energy: -658.456843 where: bonds (distance) C4'-P energy: -113.325 bonds (distance) P-C4' energy: -153.587 flat angles C4'-P-C4' energy: -144.399 flat angles P-C4'-P energy: -101.546 tors. eta vs tors. theta energy: -145.599 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1717.973032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.973032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.531717 (E_RNA) where: Base-Base interactions energy: -1142.756 where: short stacking energy: -485.065 Base-Backbone interact. energy: -1.981 local terms energy: -573.795559 where: bonds (distance) C4'-P energy: -125.286 bonds (distance) P-C4' energy: -133.408 flat angles C4'-P-C4' energy: -150.130 flat angles P-C4'-P energy: -75.953 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1275.669206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.669206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.007551 (E_RNA) where: Base-Base interactions energy: -793.621 where: short stacking energy: -382.717 Base-Backbone interact. energy: -2.046 local terms energy: -480.341297 where: bonds (distance) C4'-P energy: -101.215 bonds (distance) P-C4' energy: -130.048 flat angles C4'-P-C4' energy: -134.467 flat angles P-C4'-P energy: -84.320 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -3059.808502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.808502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.182566 (E_RNA) where: Base-Base interactions energy: -2175.066 where: short stacking energy: -920.534 Base-Backbone interact. energy: -2.215 local terms energy: -882.902237 where: bonds (distance) C4'-P energy: -155.805 bonds (distance) P-C4' energy: -166.422 flat angles C4'-P-C4' energy: -184.917 flat angles P-C4'-P energy: -136.224 tors. eta vs tors. theta energy: -239.533 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2880.882310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.882310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.139322 (E_RNA) where: Base-Base interactions energy: -2016.662 where: short stacking energy: -846.504 Base-Backbone interact. energy: -0.430 local terms energy: -864.046785 where: bonds (distance) C4'-P energy: -144.035 bonds (distance) P-C4' energy: -168.485 flat angles C4'-P-C4' energy: -188.311 flat angles P-C4'-P energy: -137.070 tors. eta vs tors. theta energy: -226.145 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2873.702792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.702792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.431240 (E_RNA) where: Base-Base interactions energy: -1988.331 where: short stacking energy: -893.361 Base-Backbone interact. energy: -2.970 local terms energy: -883.130152 where: bonds (distance) C4'-P energy: -162.472 bonds (distance) P-C4' energy: -160.166 flat angles C4'-P-C4' energy: -183.249 flat angles P-C4'-P energy: -120.823 tors. eta vs tors. theta energy: -256.420 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2751.421962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.421962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.579719 (E_RNA) where: Base-Base interactions energy: -1886.414 where: short stacking energy: -784.298 Base-Backbone interact. energy: -4.647 local terms energy: -861.519274 where: bonds (distance) C4'-P energy: -159.738 bonds (distance) P-C4' energy: -168.496 flat angles C4'-P-C4' energy: -188.372 flat angles P-C4'-P energy: -122.163 tors. eta vs tors. theta energy: -222.751 Dist. restrs. and SS energy: 1.158 (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: 425 Temperature: 1.100000 Total energy: -2506.126388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.126388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.059207 (E_RNA) where: Base-Base interactions energy: -1737.081 where: short stacking energy: -749.377 Base-Backbone interact. energy: 7.362 local terms energy: -777.340955 where: bonds (distance) C4'-P energy: -137.487 bonds (distance) P-C4' energy: -158.039 flat angles C4'-P-C4' energy: -169.650 flat angles P-C4'-P energy: -96.137 tors. eta vs tors. theta energy: -216.028 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2328.785271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.785271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.312578 (E_RNA) where: Base-Base interactions energy: -1635.402 where: short stacking energy: -729.974 Base-Backbone interact. energy: 0.027 local terms energy: -693.937297 where: bonds (distance) C4'-P energy: -123.255 bonds (distance) P-C4' energy: -142.852 flat angles C4'-P-C4' energy: -169.914 flat angles P-C4'-P energy: -82.704 tors. eta vs tors. theta energy: -175.212 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2113.962231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.962231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.260902 (E_RNA) where: Base-Base interactions energy: -1431.624 where: short stacking energy: -631.448 Base-Backbone interact. energy: 2.057 local terms energy: -685.694571 where: bonds (distance) C4'-P energy: -132.873 bonds (distance) P-C4' energy: -145.324 flat angles C4'-P-C4' energy: -155.342 flat angles P-C4'-P energy: -92.819 tors. eta vs tors. theta energy: -159.337 Dist. restrs. and SS energy: 1.299 (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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1954.187066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.187066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.730151 (E_RNA) where: Base-Base interactions energy: -1349.640 where: short stacking energy: -571.580 Base-Backbone interact. energy: 1.706 local terms energy: -607.796001 where: bonds (distance) C4'-P energy: -129.266 bonds (distance) P-C4' energy: -106.154 flat angles C4'-P-C4' energy: -155.606 flat angles P-C4'-P energy: -90.526 tors. eta vs tors. theta energy: -126.245 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1676.234517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.234517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.865775 (E_RNA) where: Base-Base interactions energy: -1124.926 where: short stacking energy: -468.010 Base-Backbone interact. energy: 1.039 local terms energy: -552.978735 where: bonds (distance) C4'-P energy: -131.815 bonds (distance) P-C4' energy: -138.264 flat angles C4'-P-C4' energy: -129.288 flat angles P-C4'-P energy: -70.100 tors. eta vs tors. theta energy: -83.512 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1225.112243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.112243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.196194 (E_RNA) where: Base-Base interactions energy: -719.898 where: short stacking energy: -370.878 Base-Backbone interact. energy: 0.474 local terms energy: -506.772928 where: bonds (distance) C4'-P energy: -132.740 bonds (distance) P-C4' energy: -130.582 flat angles C4'-P-C4' energy: -126.570 flat angles P-C4'-P energy: -91.533 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -3036.708227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.708227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.119365 (E_RNA) where: Base-Base interactions energy: -2164.899 where: short stacking energy: -879.400 Base-Backbone interact. energy: -4.999 local terms energy: -867.222205 where: bonds (distance) C4'-P energy: -158.225 bonds (distance) P-C4' energy: -156.396 flat angles C4'-P-C4' energy: -179.061 flat angles P-C4'-P energy: -132.951 tors. eta vs tors. theta energy: -240.589 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2916.387093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.387093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.794621 (E_RNA) where: Base-Base interactions energy: -2040.360 where: short stacking energy: -864.213 Base-Backbone interact. energy: -4.323 local terms energy: -872.111977 where: bonds (distance) C4'-P energy: -170.954 bonds (distance) P-C4' energy: -153.095 flat angles C4'-P-C4' energy: -186.808 flat angles P-C4'-P energy: -115.549 tors. eta vs tors. theta energy: -245.706 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2826.491518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.491518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.926990 (E_RNA) where: Base-Base interactions energy: -1969.865 where: short stacking energy: -865.836 Base-Backbone interact. energy: -4.296 local terms energy: -852.766576 where: bonds (distance) C4'-P energy: -150.597 bonds (distance) P-C4' energy: -156.879 flat angles C4'-P-C4' energy: -185.266 flat angles P-C4'-P energy: -115.744 tors. eta vs tors. theta energy: -244.280 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2741.217761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.217761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.431051 (E_RNA) where: Base-Base interactions energy: -1919.187 where: short stacking energy: -823.909 Base-Backbone interact. energy: -1.189 local terms energy: -821.055763 where: bonds (distance) C4'-P energy: -155.762 bonds (distance) P-C4' energy: -151.650 flat angles C4'-P-C4' energy: -160.293 flat angles P-C4'-P energy: -113.001 tors. eta vs tors. theta energy: -240.349 Dist. restrs. and SS energy: 0.213 (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: 426 Temperature: 1.100000 Total energy: -2553.412004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.412004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.889237 (E_RNA) where: Base-Base interactions energy: -1755.166 where: short stacking energy: -779.485 Base-Backbone interact. energy: -3.045 local terms energy: -795.678267 where: bonds (distance) C4'-P energy: -153.264 bonds (distance) P-C4' energy: -163.466 flat angles C4'-P-C4' energy: -159.037 flat angles P-C4'-P energy: -113.928 tors. eta vs tors. theta energy: -205.983 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2339.445993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.445993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.014331 (E_RNA) where: Base-Base interactions energy: -1601.038 where: short stacking energy: -702.429 Base-Backbone interact. energy: -1.465 local terms energy: -737.511176 where: bonds (distance) C4'-P energy: -131.342 bonds (distance) P-C4' energy: -150.683 flat angles C4'-P-C4' energy: -173.620 flat angles P-C4'-P energy: -111.705 tors. eta vs tors. theta energy: -170.161 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2119.072855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.290640 (E_RNA) where: Base-Base interactions energy: -1430.746 where: short stacking energy: -635.186 Base-Backbone interact. energy: -0.560 local terms energy: -688.984545 where: bonds (distance) C4'-P energy: -134.099 bonds (distance) P-C4' energy: -156.746 flat angles C4'-P-C4' energy: -141.449 flat angles P-C4'-P energy: -100.954 tors. eta vs tors. theta energy: -155.737 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2031.335427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.335427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.096960 (E_RNA) where: Base-Base interactions energy: -1369.070 where: short stacking energy: -607.002 Base-Backbone interact. energy: 0.777 local terms energy: -665.803279 where: bonds (distance) C4'-P energy: -139.454 bonds (distance) P-C4' energy: -144.807 flat angles C4'-P-C4' energy: -155.284 flat angles P-C4'-P energy: -68.788 tors. eta vs tors. theta energy: -157.471 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1761.137381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.137381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.587398 (E_RNA) where: Base-Base interactions energy: -1196.658 where: short stacking energy: -525.646 Base-Backbone interact. energy: 2.757 local terms energy: -567.685738 where: bonds (distance) C4'-P energy: -105.604 bonds (distance) P-C4' energy: -122.974 flat angles C4'-P-C4' energy: -127.956 flat angles P-C4'-P energy: -108.931 tors. eta vs tors. theta energy: -102.221 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1240.355240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.355240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.503967 (E_RNA) where: Base-Base interactions energy: -733.044 where: short stacking energy: -381.523 Base-Backbone interact. energy: 1.846 local terms energy: -511.305688 where: bonds (distance) C4'-P energy: -123.374 bonds (distance) P-C4' energy: -130.110 flat angles C4'-P-C4' energy: -130.828 flat angles P-C4'-P energy: -86.055 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -3065.035042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.035042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.416897 (E_RNA) where: Base-Base interactions energy: -2161.178 where: short stacking energy: -907.343 Base-Backbone interact. energy: -2.358 local terms energy: -901.881223 where: bonds (distance) C4'-P energy: -167.368 bonds (distance) P-C4' energy: -170.970 flat angles C4'-P-C4' energy: -192.540 flat angles P-C4'-P energy: -126.593 tors. eta vs tors. theta energy: -244.411 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2927.304621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.304621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.708594 (E_RNA) where: Base-Base interactions energy: -2016.683 where: short stacking energy: -877.906 Base-Backbone interact. energy: 1.440 local terms energy: -912.465911 where: bonds (distance) C4'-P energy: -169.058 bonds (distance) P-C4' energy: -160.598 flat angles C4'-P-C4' energy: -198.022 flat angles P-C4'-P energy: -136.721 tors. eta vs tors. theta energy: -248.067 Dist. restrs. and SS energy: 0.404 (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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2836.087553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.087553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.643550 (E_RNA) where: Base-Base interactions energy: -1972.338 where: short stacking energy: -833.435 Base-Backbone interact. energy: -3.723 local terms energy: -860.582653 where: bonds (distance) C4'-P energy: -165.546 bonds (distance) P-C4' energy: -160.826 flat angles C4'-P-C4' energy: -172.322 flat angles P-C4'-P energy: -113.871 tors. eta vs tors. theta energy: -248.017 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -2755.920979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.920979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.522748 (E_RNA) where: Base-Base interactions energy: -1939.161 where: short stacking energy: -815.137 Base-Backbone interact. energy: -1.495 local terms energy: -815.866598 where: bonds (distance) C4'-P energy: -132.927 bonds (distance) P-C4' energy: -143.850 flat angles C4'-P-C4' energy: -174.295 flat angles P-C4'-P energy: -128.878 tors. eta vs tors. theta energy: -235.917 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2586.170271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.170271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.063058 (E_RNA) where: Base-Base interactions energy: -1776.569 where: short stacking energy: -768.453 Base-Backbone interact. energy: -2.130 local terms energy: -808.364496 where: bonds (distance) C4'-P energy: -148.171 bonds (distance) P-C4' energy: -157.438 flat angles C4'-P-C4' energy: -180.123 flat angles P-C4'-P energy: -113.842 tors. eta vs tors. theta energy: -208.791 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2345.040177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.040177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.687208 (E_RNA) where: Base-Base interactions energy: -1597.212 where: short stacking energy: -694.829 Base-Backbone interact. energy: -3.065 local terms energy: -745.409937 where: bonds (distance) C4'-P energy: -125.545 bonds (distance) P-C4' energy: -155.527 flat angles C4'-P-C4' energy: -160.257 flat angles P-C4'-P energy: -120.259 tors. eta vs tors. theta energy: -183.823 Dist. restrs. and SS energy: 0.647 (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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2077.399930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.399930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.990877 (E_RNA) where: Base-Base interactions energy: -1425.057 where: short stacking energy: -621.803 Base-Backbone interact. energy: -2.920 local terms energy: -650.013816 where: bonds (distance) C4'-P energy: -134.387 bonds (distance) P-C4' energy: -140.838 flat angles C4'-P-C4' energy: -140.866 flat angles P-C4'-P energy: -87.263 tors. eta vs tors. theta energy: -146.660 Dist. restrs. and SS energy: 0.591 (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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1993.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.578581 (E_RNA) where: Base-Base interactions energy: -1343.198 where: short stacking energy: -589.029 Base-Backbone interact. energy: -1.611 local terms energy: -650.769327 where: bonds (distance) C4'-P energy: -131.106 bonds (distance) P-C4' energy: -132.030 flat angles C4'-P-C4' energy: -165.169 flat angles P-C4'-P energy: -84.726 tors. eta vs tors. theta energy: -137.738 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1760.748062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.748062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.860461 (E_RNA) where: Base-Base interactions energy: -1130.477 where: short stacking energy: -510.839 Base-Backbone interact. energy: -5.839 local terms energy: -626.544997 where: bonds (distance) C4'-P energy: -120.967 bonds (distance) P-C4' energy: -147.303 flat angles C4'-P-C4' energy: -159.050 flat angles P-C4'-P energy: -87.500 tors. eta vs tors. theta energy: -111.724 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1222.565250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.565250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.509517 (E_RNA) where: Base-Base interactions energy: -716.763 where: short stacking energy: -349.961 Base-Backbone interact. energy: 0.841 local terms energy: -507.587677 where: bonds (distance) C4'-P energy: -128.151 bonds (distance) P-C4' energy: -138.159 flat angles C4'-P-C4' energy: -126.785 flat angles P-C4'-P energy: -78.332 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.944 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -3037.082638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.082638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.283441 (E_RNA) where: Base-Base interactions energy: -2135.853 where: short stacking energy: -872.419 Base-Backbone interact. energy: -7.020 local terms energy: -894.410397 where: bonds (distance) C4'-P energy: -161.333 bonds (distance) P-C4' energy: -167.028 flat angles C4'-P-C4' energy: -198.523 flat angles P-C4'-P energy: -125.947 tors. eta vs tors. theta energy: -241.579 Dist. restrs. and SS energy: 0.201 (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: 428 Temperature: 0.950000 Total energy: -2940.433578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.433578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.741786 (E_RNA) where: Base-Base interactions energy: -2021.392 where: short stacking energy: -888.714 Base-Backbone interact. energy: -0.176 local terms energy: -919.173924 where: bonds (distance) C4'-P energy: -172.510 bonds (distance) P-C4' energy: -178.233 flat angles C4'-P-C4' energy: -191.303 flat angles P-C4'-P energy: -130.236 tors. eta vs tors. theta energy: -246.892 Dist. restrs. and SS energy: 0.308 (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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2800.412629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.412629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.194366 (E_RNA) where: Base-Base interactions energy: -1942.138 where: short stacking energy: -831.857 Base-Backbone interact. energy: -1.847 local terms energy: -857.209008 where: bonds (distance) C4'-P energy: -142.215 bonds (distance) P-C4' energy: -165.401 flat angles C4'-P-C4' energy: -189.879 flat angles P-C4'-P energy: -115.457 tors. eta vs tors. theta energy: -244.257 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -2701.910244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.910244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.252785 (E_RNA) where: Base-Base interactions energy: -1888.564 where: short stacking energy: -777.985 Base-Backbone interact. energy: -3.053 local terms energy: -810.635745 where: bonds (distance) C4'-P energy: -153.805 bonds (distance) P-C4' energy: -154.483 flat angles C4'-P-C4' energy: -178.760 flat angles P-C4'-P energy: -101.221 tors. eta vs tors. theta energy: -222.367 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2435.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.769283 (E_RNA) where: Base-Base interactions energy: -1671.109 where: short stacking energy: -734.268 Base-Backbone interact. energy: -1.347 local terms energy: -763.313046 where: bonds (distance) C4'-P energy: -130.928 bonds (distance) P-C4' energy: -153.384 flat angles C4'-P-C4' energy: -172.338 flat angles P-C4'-P energy: -109.099 tors. eta vs tors. theta energy: -197.565 Dist. restrs. and SS energy: 0.571 (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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2321.254383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.254383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.898638 (E_RNA) where: Base-Base interactions energy: -1637.553 where: short stacking energy: -697.615 Base-Backbone interact. energy: -0.829 local terms energy: -683.516746 where: bonds (distance) C4'-P energy: -130.147 bonds (distance) P-C4' energy: -129.297 flat angles C4'-P-C4' energy: -164.347 flat angles P-C4'-P energy: -86.513 tors. eta vs tors. theta energy: -173.213 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2069.618087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.618087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.970357 (E_RNA) where: Base-Base interactions energy: -1386.811 where: short stacking energy: -618.559 Base-Backbone interact. energy: 1.567 local terms energy: -684.726450 where: bonds (distance) C4'-P energy: -145.794 bonds (distance) P-C4' energy: -140.218 flat angles C4'-P-C4' energy: -145.660 flat angles P-C4'-P energy: -97.284 tors. eta vs tors. theta energy: -155.769 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1888.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.121554 (E_RNA) where: Base-Base interactions energy: -1250.188 where: short stacking energy: -534.464 Base-Backbone interact. energy: -2.184 local terms energy: -636.749382 where: bonds (distance) C4'-P energy: -139.533 bonds (distance) P-C4' energy: -128.085 flat angles C4'-P-C4' energy: -142.078 flat angles P-C4'-P energy: -99.366 tors. eta vs tors. theta energy: -127.687 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1609.341293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.341293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.671205 (E_RNA) where: Base-Base interactions energy: -1031.321 where: short stacking energy: -462.418 Base-Backbone interact. energy: 2.639 local terms energy: -581.989404 where: bonds (distance) C4'-P energy: -122.485 bonds (distance) P-C4' energy: -155.435 flat angles C4'-P-C4' energy: -144.703 flat angles P-C4'-P energy: -88.030 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1309.610671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.610671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.208392 (E_RNA) where: Base-Base interactions energy: -760.742 where: short stacking energy: -343.885 Base-Backbone interact. energy: 1.113 local terms energy: -550.579257 where: bonds (distance) C4'-P energy: -132.175 bonds (distance) P-C4' energy: -144.492 flat angles C4'-P-C4' energy: -131.769 flat angles P-C4'-P energy: -90.792 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -3036.945548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.945548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.195424 (E_RNA) where: Base-Base interactions energy: -2133.909 where: short stacking energy: -884.542 Base-Backbone interact. energy: -3.702 local terms energy: -899.584618 where: bonds (distance) C4'-P energy: -164.596 bonds (distance) P-C4' energy: -175.650 flat angles C4'-P-C4' energy: -184.107 flat angles P-C4'-P energy: -142.053 tors. eta vs tors. theta energy: -233.179 Dist. restrs. and SS energy: 0.250 (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: 429 Temperature: 0.950000 Total energy: -2957.019714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.019714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.361670 (E_RNA) where: Base-Base interactions energy: -2112.793 where: short stacking energy: -885.946 Base-Backbone interact. energy: -2.086 local terms energy: -842.482436 where: bonds (distance) C4'-P energy: -157.565 bonds (distance) P-C4' energy: -150.049 flat angles C4'-P-C4' energy: -173.289 flat angles P-C4'-P energy: -114.058 tors. eta vs tors. theta energy: -247.522 Dist. restrs. and SS energy: 0.342 (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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2803.530439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.530439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.211946 (E_RNA) where: Base-Base interactions energy: -1931.412 where: short stacking energy: -820.847 Base-Backbone interact. energy: -2.917 local terms energy: -869.883257 where: bonds (distance) C4'-P energy: -153.385 bonds (distance) P-C4' energy: -168.464 flat angles C4'-P-C4' energy: -183.394 flat angles P-C4'-P energy: -120.949 tors. eta vs tors. theta energy: -243.691 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2720.768375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.768375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.975159 (E_RNA) where: Base-Base interactions energy: -1911.223 where: short stacking energy: -794.221 Base-Backbone interact. energy: -2.784 local terms energy: -806.967966 where: bonds (distance) C4'-P energy: -133.839 bonds (distance) P-C4' energy: -138.039 flat angles C4'-P-C4' energy: -190.469 flat angles P-C4'-P energy: -109.268 tors. eta vs tors. theta energy: -235.353 Dist. restrs. and SS energy: 0.207 (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: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2452.323553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.323553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.733700 (E_RNA) where: Base-Base interactions energy: -1707.656 where: short stacking energy: -754.001 Base-Backbone interact. energy: -1.848 local terms energy: -743.229663 where: bonds (distance) C4'-P energy: -125.512 bonds (distance) P-C4' energy: -151.959 flat angles C4'-P-C4' energy: -172.510 flat angles P-C4'-P energy: -95.162 tors. eta vs tors. theta energy: -198.086 Dist. restrs. and SS energy: 0.410 (S_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: 429 Temperature: 1.150000 Total energy: -2390.467960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.467960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.988000 (E_RNA) where: Base-Base interactions energy: -1633.617 where: short stacking energy: -703.092 Base-Backbone interact. energy: 1.703 local terms energy: -759.074150 where: bonds (distance) C4'-P energy: -158.313 bonds (distance) P-C4' energy: -154.757 flat angles C4'-P-C4' energy: -163.164 flat angles P-C4'-P energy: -110.210 tors. eta vs tors. theta energy: -172.630 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2021.375650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.375650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.367669 (E_RNA) where: Base-Base interactions energy: -1358.419 where: short stacking energy: -597.075 Base-Backbone interact. energy: 1.312 local terms energy: -665.260469 where: bonds (distance) C4'-P energy: -140.742 bonds (distance) P-C4' energy: -136.594 flat angles C4'-P-C4' energy: -146.857 flat angles P-C4'-P energy: -96.683 tors. eta vs tors. theta energy: -144.384 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1884.425834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.089883 (E_RNA) where: Base-Base interactions energy: -1246.754 where: short stacking energy: -551.426 Base-Backbone interact. energy: -1.126 local terms energy: -637.209446 where: bonds (distance) C4'-P energy: -127.213 bonds (distance) P-C4' energy: -141.897 flat angles C4'-P-C4' energy: -149.725 flat angles P-C4'-P energy: -95.925 tors. eta vs tors. theta energy: -122.449 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1680.005634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.005634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.473342 (E_RNA) where: Base-Base interactions energy: -1076.983 where: short stacking energy: -485.026 Base-Backbone interact. energy: 0.210 local terms energy: -604.700861 where: bonds (distance) C4'-P energy: -136.068 bonds (distance) P-C4' energy: -151.031 flat angles C4'-P-C4' energy: -136.338 flat angles P-C4'-P energy: -83.542 tors. eta vs tors. theta energy: -97.722 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1327.662977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.662977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.445006 (E_RNA) where: Base-Base interactions energy: -828.482 where: short stacking energy: -389.538 Base-Backbone interact. energy: -0.535 local terms energy: -499.427396 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -111.411 flat angles C4'-P-C4' energy: -126.106 flat angles P-C4'-P energy: -68.587 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -3081.235370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.235370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3081.395882 (E_RNA) where: Base-Base interactions energy: -2165.963 where: short stacking energy: -893.373 Base-Backbone interact. energy: -6.409 local terms energy: -909.023109 where: bonds (distance) C4'-P energy: -163.230 bonds (distance) P-C4' energy: -166.789 flat angles C4'-P-C4' energy: -191.003 flat angles P-C4'-P energy: -136.034 tors. eta vs tors. theta energy: -251.967 Dist. restrs. and SS energy: 0.161 (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: 430 Temperature: 0.950000 Total energy: -2959.205060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.205060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.525154 (E_RNA) where: Base-Base interactions energy: -2074.140 where: short stacking energy: -873.507 Base-Backbone interact. energy: -2.408 local terms energy: -882.977752 where: bonds (distance) C4'-P energy: -151.287 bonds (distance) P-C4' energy: -166.409 flat angles C4'-P-C4' energy: -184.667 flat angles P-C4'-P energy: -133.094 tors. eta vs tors. theta energy: -247.520 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2813.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.145526 (E_RNA) where: Base-Base interactions energy: -1934.804 where: short stacking energy: -833.457 Base-Backbone interact. energy: -3.493 local terms energy: -875.848239 where: bonds (distance) C4'-P energy: -153.623 bonds (distance) P-C4' energy: -159.105 flat angles C4'-P-C4' energy: -192.372 flat angles P-C4'-P energy: -125.936 tors. eta vs tors. theta energy: -244.812 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2695.963541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.963541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.626107 (E_RNA) where: Base-Base interactions energy: -1876.784 where: short stacking energy: -767.836 Base-Backbone interact. energy: -3.633 local terms energy: -816.209394 where: bonds (distance) C4'-P energy: -155.810 bonds (distance) P-C4' energy: -150.831 flat angles C4'-P-C4' energy: -183.133 flat angles P-C4'-P energy: -111.381 tors. eta vs tors. theta energy: -215.055 Dist. restrs. and SS energy: 0.663 (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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2601.913347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.913347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.161411 (E_RNA) where: Base-Base interactions energy: -1798.884 where: short stacking energy: -798.312 Base-Backbone interact. energy: -0.021 local terms energy: -803.256152 where: bonds (distance) C4'-P energy: -153.149 bonds (distance) P-C4' energy: -140.599 flat angles C4'-P-C4' energy: -178.569 flat angles P-C4'-P energy: -116.544 tors. eta vs tors. theta energy: -214.394 Dist. restrs. and SS energy: 0.248 (S_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: 430 Temperature: 1.150000 Total energy: -2397.547495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.547495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.144230 (E_RNA) where: Base-Base interactions energy: -1651.019 where: short stacking energy: -717.715 Base-Backbone interact. energy: -1.082 local terms energy: -746.043098 where: bonds (distance) C4'-P energy: -137.387 bonds (distance) P-C4' energy: -158.334 flat angles C4'-P-C4' energy: -164.233 flat angles P-C4'-P energy: -102.805 tors. eta vs tors. theta energy: -183.284 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2073.079001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.079001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.810722 (E_RNA) where: Base-Base interactions energy: -1384.582 where: short stacking energy: -629.289 Base-Backbone interact. energy: -0.722 local terms energy: -690.507634 where: bonds (distance) C4'-P energy: -147.511 bonds (distance) P-C4' energy: -128.280 flat angles C4'-P-C4' energy: -162.512 flat angles P-C4'-P energy: -108.481 tors. eta vs tors. theta energy: -143.724 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1955.191276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.191276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.035153 (E_RNA) where: Base-Base interactions energy: -1294.995 where: short stacking energy: -604.079 Base-Backbone interact. energy: -2.538 local terms energy: -658.501848 where: bonds (distance) C4'-P energy: -130.758 bonds (distance) P-C4' energy: -120.068 flat angles C4'-P-C4' energy: -161.135 flat angles P-C4'-P energy: -100.246 tors. eta vs tors. theta energy: -146.294 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1782.957904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.957904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.184706 (E_RNA) where: Base-Base interactions energy: -1185.497 where: short stacking energy: -524.749 Base-Backbone interact. energy: -1.486 local terms energy: -596.202076 where: bonds (distance) C4'-P energy: -129.369 bonds (distance) P-C4' energy: -129.654 flat angles C4'-P-C4' energy: -144.154 flat angles P-C4'-P energy: -83.316 tors. eta vs tors. theta energy: -109.709 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1284.279071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.279071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.774170 (E_RNA) where: Base-Base interactions energy: -773.470 where: short stacking energy: -377.498 Base-Backbone interact. energy: -1.968 local terms energy: -509.336016 where: bonds (distance) C4'-P energy: -132.632 bonds (distance) P-C4' energy: -145.836 flat angles C4'-P-C4' energy: -136.639 flat angles P-C4'-P energy: -61.473 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -3072.202881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.202881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.617590 (E_RNA) where: Base-Base interactions energy: -2173.777 where: short stacking energy: -906.201 Base-Backbone interact. energy: -3.746 local terms energy: -895.094602 where: bonds (distance) C4'-P energy: -159.729 bonds (distance) P-C4' energy: -175.077 flat angles C4'-P-C4' energy: -181.846 flat angles P-C4'-P energy: -130.311 tors. eta vs tors. theta energy: -248.131 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2954.842717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.842717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.090590 (E_RNA) where: Base-Base interactions energy: -2055.730 where: short stacking energy: -867.774 Base-Backbone interact. energy: -3.946 local terms energy: -895.414574 where: bonds (distance) C4'-P energy: -173.250 bonds (distance) P-C4' energy: -171.779 flat angles C4'-P-C4' energy: -182.487 flat angles P-C4'-P energy: -124.680 tors. eta vs tors. theta energy: -243.219 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2813.913530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.913530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.540883 (E_RNA) where: Base-Base interactions energy: -1951.663 where: short stacking energy: -865.400 Base-Backbone interact. energy: 1.549 local terms energy: -864.426953 where: bonds (distance) C4'-P energy: -146.332 bonds (distance) P-C4' energy: -166.035 flat angles C4'-P-C4' energy: -171.892 flat angles P-C4'-P energy: -129.658 tors. eta vs tors. theta energy: -250.510 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2700.907509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.907509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.113755 (E_RNA) where: Base-Base interactions energy: -1887.078 where: short stacking energy: -794.160 Base-Backbone interact. energy: -1.812 local terms energy: -812.223990 where: bonds (distance) C4'-P energy: -136.515 bonds (distance) P-C4' energy: -166.996 flat angles C4'-P-C4' energy: -177.083 flat angles P-C4'-P energy: -113.248 tors. eta vs tors. theta energy: -218.380 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2526.582877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.582877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.192920 (E_RNA) where: Base-Base interactions energy: -1726.074 where: short stacking energy: -742.433 Base-Backbone interact. energy: -3.057 local terms energy: -798.062359 where: bonds (distance) C4'-P energy: -162.606 bonds (distance) P-C4' energy: -159.800 flat angles C4'-P-C4' energy: -164.651 flat angles P-C4'-P energy: -98.388 tors. eta vs tors. theta energy: -212.618 Dist. restrs. and SS energy: 0.610 (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: 431 Temperature: 1.150000 Total energy: -2383.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.320106 (E_RNA) where: Base-Base interactions energy: -1667.358 where: short stacking energy: -740.413 Base-Backbone interact. energy: 2.240 local terms energy: -719.202398 where: bonds (distance) C4'-P energy: -134.744 bonds (distance) P-C4' energy: -146.637 flat angles C4'-P-C4' energy: -164.744 flat angles P-C4'-P energy: -92.736 tors. eta vs tors. theta energy: -180.340 Dist. restrs. and SS energy: 0.799 (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: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2126.813009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.813009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.944371 (E_RNA) where: Base-Base interactions energy: -1439.831 where: short stacking energy: -620.824 Base-Backbone interact. energy: -3.480 local terms energy: -684.633090 where: bonds (distance) C4'-P energy: -132.770 bonds (distance) P-C4' energy: -135.899 flat angles C4'-P-C4' energy: -169.918 flat angles P-C4'-P energy: -101.487 tors. eta vs tors. theta energy: -144.559 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1802.486393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.486393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.002959 (E_RNA) where: Base-Base interactions energy: -1180.775 where: short stacking energy: -554.806 Base-Backbone interact. energy: 6.447 local terms energy: -628.675492 where: bonds (distance) C4'-P energy: -148.146 bonds (distance) P-C4' energy: -122.169 flat angles C4'-P-C4' energy: -146.048 flat angles P-C4'-P energy: -94.751 tors. eta vs tors. theta energy: -117.561 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1737.186029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.186029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.179912 (E_RNA) where: Base-Base interactions energy: -1185.549 where: short stacking energy: -518.722 Base-Backbone interact. energy: 5.604 local terms energy: -558.235687 where: bonds (distance) C4'-P energy: -122.687 bonds (distance) P-C4' energy: -139.020 flat angles C4'-P-C4' energy: -139.135 flat angles P-C4'-P energy: -62.225 tors. eta vs tors. theta energy: -95.168 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1357.710278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.710278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.396783 (E_RNA) where: Base-Base interactions energy: -842.502 where: short stacking energy: -396.522 Base-Backbone interact. energy: 0.534 local terms energy: -516.429052 where: bonds (distance) C4'-P energy: -116.571 bonds (distance) P-C4' energy: -135.088 flat angles C4'-P-C4' energy: -116.468 flat angles P-C4'-P energy: -84.766 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.687 (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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -3073.273480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.273480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.623831 (E_RNA) where: Base-Base interactions energy: -2173.652 where: short stacking energy: -902.175 Base-Backbone interact. energy: -4.428 local terms energy: -895.544246 where: bonds (distance) C4'-P energy: -173.603 bonds (distance) P-C4' energy: -171.503 flat angles C4'-P-C4' energy: -183.128 flat angles P-C4'-P energy: -119.768 tors. eta vs tors. theta energy: -247.543 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2957.821022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.821022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.324329 (E_RNA) where: Base-Base interactions energy: -2088.681 where: short stacking energy: -885.113 Base-Backbone interact. energy: -4.575 local terms energy: -865.068050 where: bonds (distance) C4'-P energy: -147.230 bonds (distance) P-C4' energy: -166.923 flat angles C4'-P-C4' energy: -182.213 flat angles P-C4'-P energy: -124.738 tors. eta vs tors. theta energy: -243.963 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2780.571720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.571720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.437071 (E_RNA) where: Base-Base interactions energy: -1929.915 where: short stacking energy: -836.923 Base-Backbone interact. energy: -1.820 local terms energy: -849.701298 where: bonds (distance) C4'-P energy: -158.914 bonds (distance) P-C4' energy: -155.814 flat angles C4'-P-C4' energy: -180.965 flat angles P-C4'-P energy: -116.773 tors. eta vs tors. theta energy: -237.234 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2716.469113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.469113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.633163 (E_RNA) where: Base-Base interactions energy: -1883.960 where: short stacking energy: -808.761 Base-Backbone interact. energy: -1.695 local terms energy: -830.978346 where: bonds (distance) C4'-P energy: -153.561 bonds (distance) P-C4' energy: -155.573 flat angles C4'-P-C4' energy: -179.304 flat angles P-C4'-P energy: -113.521 tors. eta vs tors. theta energy: -229.019 Dist. restrs. and SS energy: 0.164 (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: 432 Temperature: 1.100000 Total energy: -2533.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.769067 (E_RNA) where: Base-Base interactions energy: -1780.808 where: short stacking energy: -749.197 Base-Backbone interact. energy: -3.111 local terms energy: -750.849911 where: bonds (distance) C4'-P energy: -137.283 bonds (distance) P-C4' energy: -174.240 flat angles C4'-P-C4' energy: -147.025 flat angles P-C4'-P energy: -100.444 tors. eta vs tors. theta energy: -191.858 Dist. restrs. and SS energy: 0.883 (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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2384.318267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.318267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.826185 (E_RNA) where: Base-Base interactions energy: -1623.466 where: short stacking energy: -716.243 Base-Backbone interact. energy: -0.926 local terms energy: -760.434262 where: bonds (distance) C4'-P energy: -147.177 bonds (distance) P-C4' energy: -137.857 flat angles C4'-P-C4' energy: -183.234 flat angles P-C4'-P energy: -103.293 tors. eta vs tors. theta energy: -188.872 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2163.763487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.447828 (E_RNA) where: Base-Base interactions energy: -1444.573 where: short stacking energy: -635.965 Base-Backbone interact. energy: -4.119 local terms energy: -717.755139 where: bonds (distance) C4'-P energy: -143.571 bonds (distance) P-C4' energy: -151.818 flat angles C4'-P-C4' energy: -164.827 flat angles P-C4'-P energy: -98.167 tors. eta vs tors. theta energy: -159.372 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1902.379693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.379693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.062852 (E_RNA) where: Base-Base interactions energy: -1272.014 where: short stacking energy: -562.073 Base-Backbone interact. energy: -0.012 local terms energy: -631.036735 where: bonds (distance) C4'-P energy: -114.976 bonds (distance) P-C4' energy: -140.328 flat angles C4'-P-C4' energy: -155.620 flat angles P-C4'-P energy: -89.966 tors. eta vs tors. theta energy: -130.146 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1646.244943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.244943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.029648 (E_RNA) where: Base-Base interactions energy: -1075.125 where: short stacking energy: -486.232 Base-Backbone interact. energy: -1.004 local terms energy: -571.899872 where: bonds (distance) C4'-P energy: -137.010 bonds (distance) P-C4' energy: -120.137 flat angles C4'-P-C4' energy: -126.125 flat angles P-C4'-P energy: -95.214 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1373.554407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.554407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.948807 (E_RNA) where: Base-Base interactions energy: -903.865 where: short stacking energy: -391.387 Base-Backbone interact. energy: 2.771 local terms energy: -473.854830 where: bonds (distance) C4'-P energy: -118.290 bonds (distance) P-C4' energy: -127.329 flat angles C4'-P-C4' energy: -111.761 flat angles P-C4'-P energy: -68.911 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -3109.175571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.175571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.451263 (E_RNA) where: Base-Base interactions energy: -2187.499 where: short stacking energy: -897.099 Base-Backbone interact. energy: -10.473 local terms energy: -911.478666 where: bonds (distance) C4'-P energy: -151.565 bonds (distance) P-C4' energy: -179.839 flat angles C4'-P-C4' energy: -189.487 flat angles P-C4'-P energy: -140.779 tors. eta vs tors. theta energy: -249.809 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2955.114322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.114322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.501165 (E_RNA) where: Base-Base interactions energy: -2047.777 where: short stacking energy: -878.699 Base-Backbone interact. energy: -1.331 local terms energy: -906.393418 where: bonds (distance) C4'-P energy: -164.281 bonds (distance) P-C4' energy: -165.268 flat angles C4'-P-C4' energy: -188.546 flat angles P-C4'-P energy: -130.415 tors. eta vs tors. theta energy: -257.884 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2834.835579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.835579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.347392 (E_RNA) where: Base-Base interactions energy: -1991.645 where: short stacking energy: -873.319 Base-Backbone interact. energy: -3.997 local terms energy: -839.704785 where: bonds (distance) C4'-P energy: -157.026 bonds (distance) P-C4' energy: -144.958 flat angles C4'-P-C4' energy: -176.664 flat angles P-C4'-P energy: -113.408 tors. eta vs tors. theta energy: -247.649 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2765.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.087136 (E_RNA) where: Base-Base interactions energy: -1921.102 where: short stacking energy: -802.007 Base-Backbone interact. energy: -2.943 local terms energy: -842.041543 where: bonds (distance) C4'-P energy: -162.268 bonds (distance) P-C4' energy: -161.244 flat angles C4'-P-C4' energy: -180.408 flat angles P-C4'-P energy: -109.263 tors. eta vs tors. theta energy: -228.857 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2543.118740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.118740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.866679 (E_RNA) where: Base-Base interactions energy: -1739.218 where: short stacking energy: -778.700 Base-Backbone interact. energy: -3.064 local terms energy: -801.584854 where: bonds (distance) C4'-P energy: -131.710 bonds (distance) P-C4' energy: -163.073 flat angles C4'-P-C4' energy: -174.269 flat angles P-C4'-P energy: -117.876 tors. eta vs tors. theta energy: -214.657 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2437.737761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.737761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.685499 (E_RNA) where: Base-Base interactions energy: -1652.033 where: short stacking energy: -694.161 Base-Backbone interact. energy: 1.013 local terms energy: -787.665106 where: bonds (distance) C4'-P energy: -155.006 bonds (distance) P-C4' energy: -165.897 flat angles C4'-P-C4' energy: -176.268 flat angles P-C4'-P energy: -102.488 tors. eta vs tors. theta energy: -188.007 Dist. restrs. and SS energy: 0.948 (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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2107.684849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.684849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.505522 (E_RNA) where: Base-Base interactions energy: -1407.731 where: short stacking energy: -632.506 Base-Backbone interact. energy: -2.334 local terms energy: -698.440517 where: bonds (distance) C4'-P energy: -137.383 bonds (distance) P-C4' energy: -150.548 flat angles C4'-P-C4' energy: -156.661 flat angles P-C4'-P energy: -93.830 tors. eta vs tors. theta energy: -160.020 Dist. restrs. and SS energy: 0.821 (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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1949.871749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.871749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.835933 (E_RNA) where: Base-Base interactions energy: -1303.425 where: short stacking energy: -607.942 Base-Backbone interact. energy: -2.695 local terms energy: -644.715067 where: bonds (distance) C4'-P energy: -152.135 bonds (distance) P-C4' energy: -113.309 flat angles C4'-P-C4' energy: -150.632 flat angles P-C4'-P energy: -99.165 tors. eta vs tors. theta energy: -129.475 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1619.025760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.025760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.586335 (E_RNA) where: Base-Base interactions energy: -1065.768 where: short stacking energy: -457.994 Base-Backbone interact. energy: 1.754 local terms energy: -555.572699 where: bonds (distance) C4'-P energy: -128.221 bonds (distance) P-C4' energy: -156.120 flat angles C4'-P-C4' energy: -135.222 flat angles P-C4'-P energy: -75.991 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1341.603311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.603311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.537101 (E_RNA) where: Base-Base interactions energy: -829.645 where: short stacking energy: -373.192 Base-Backbone interact. energy: 4.733 local terms energy: -517.625898 where: bonds (distance) C4'-P energy: -108.585 bonds (distance) P-C4' energy: -143.154 flat angles C4'-P-C4' energy: -136.270 flat angles P-C4'-P energy: -84.003 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -3127.487598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3127.487598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.815772 (E_RNA) where: Base-Base interactions energy: -2194.058 where: short stacking energy: -902.108 Base-Backbone interact. energy: -2.532 local terms energy: -931.226047 where: bonds (distance) C4'-P energy: -173.325 bonds (distance) P-C4' energy: -184.468 flat angles C4'-P-C4' energy: -190.346 flat angles P-C4'-P energy: -131.111 tors. eta vs tors. theta energy: -251.975 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2899.460628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.460628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.822289 (E_RNA) where: Base-Base interactions energy: -2061.566 where: short stacking energy: -854.691 Base-Backbone interact. energy: -6.519 local terms energy: -831.736779 where: bonds (distance) C4'-P energy: -151.718 bonds (distance) P-C4' energy: -152.776 flat angles C4'-P-C4' energy: -178.971 flat angles P-C4'-P energy: -121.592 tors. eta vs tors. theta energy: -226.680 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2862.609299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.609299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.082566 (E_RNA) where: Base-Base interactions energy: -2016.017 where: short stacking energy: -856.235 Base-Backbone interact. energy: -3.402 local terms energy: -843.663531 where: bonds (distance) C4'-P energy: -152.249 bonds (distance) P-C4' energy: -153.564 flat angles C4'-P-C4' energy: -165.814 flat angles P-C4'-P energy: -125.478 tors. eta vs tors. theta energy: -246.557 Dist. restrs. and SS energy: 0.473 (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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2745.159671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.159671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.529642 (E_RNA) where: Base-Base interactions energy: -1893.517 where: short stacking energy: -809.558 Base-Backbone interact. energy: -1.883 local terms energy: -850.129381 where: bonds (distance) C4'-P energy: -165.604 bonds (distance) P-C4' energy: -143.489 flat angles C4'-P-C4' energy: -190.774 flat angles P-C4'-P energy: -113.232 tors. eta vs tors. theta energy: -237.031 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2594.403992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.403992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.189807 (E_RNA) where: Base-Base interactions energy: -1803.857 where: short stacking energy: -757.223 Base-Backbone interact. energy: -3.696 local terms energy: -787.637077 where: bonds (distance) C4'-P energy: -128.857 bonds (distance) P-C4' energy: -166.925 flat angles C4'-P-C4' energy: -179.329 flat angles P-C4'-P energy: -116.528 tors. eta vs tors. theta energy: -195.999 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2443.823212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.823212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.373414 (E_RNA) where: Base-Base interactions energy: -1668.394 where: short stacking energy: -733.019 Base-Backbone interact. energy: -0.034 local terms energy: -775.945305 where: bonds (distance) C4'-P energy: -133.131 bonds (distance) P-C4' energy: -148.559 flat angles C4'-P-C4' energy: -179.444 flat angles P-C4'-P energy: -121.637 tors. eta vs tors. theta energy: -193.174 Dist. restrs. and SS energy: 0.550 (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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2119.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.681776 (E_RNA) where: Base-Base interactions energy: -1434.128 where: short stacking energy: -652.895 Base-Backbone interact. energy: -1.945 local terms energy: -687.608862 where: bonds (distance) C4'-P energy: -127.641 bonds (distance) P-C4' energy: -159.980 flat angles C4'-P-C4' energy: -169.447 flat angles P-C4'-P energy: -71.538 tors. eta vs tors. theta energy: -159.003 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1934.215193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.215193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.136951 (E_RNA) where: Base-Base interactions energy: -1338.882 where: short stacking energy: -608.754 Base-Backbone interact. energy: -2.267 local terms energy: -593.987315 where: bonds (distance) C4'-P energy: -115.378 bonds (distance) P-C4' energy: -115.141 flat angles C4'-P-C4' energy: -150.305 flat angles P-C4'-P energy: -74.511 tors. eta vs tors. theta energy: -138.652 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1647.181530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.181530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.334851 (E_RNA) where: Base-Base interactions energy: -1068.313 where: short stacking energy: -515.042 Base-Backbone interact. energy: -0.623 local terms energy: -582.398921 where: bonds (distance) C4'-P energy: -137.417 bonds (distance) P-C4' energy: -123.347 flat angles C4'-P-C4' energy: -133.619 flat angles P-C4'-P energy: -84.290 tors. eta vs tors. theta energy: -103.725 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1260.501343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.501343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.932388 (E_RNA) where: Base-Base interactions energy: -771.060 where: short stacking energy: -342.902 Base-Backbone interact. energy: -2.176 local terms energy: -487.696854 where: bonds (distance) C4'-P energy: -118.130 bonds (distance) P-C4' energy: -130.323 flat angles C4'-P-C4' energy: -116.251 flat angles P-C4'-P energy: -78.876 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -3107.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.997188 (E_RNA) where: Base-Base interactions energy: -2219.990 where: short stacking energy: -930.483 Base-Backbone interact. energy: -4.109 local terms energy: -883.898073 where: bonds (distance) C4'-P energy: -157.771 bonds (distance) P-C4' energy: -172.082 flat angles C4'-P-C4' energy: -181.521 flat angles P-C4'-P energy: -126.376 tors. eta vs tors. theta energy: -246.147 Dist. restrs. and SS energy: 0.375 (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: 435 Temperature: 0.950000 Total energy: -2961.662357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.662357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.377952 (E_RNA) where: Base-Base interactions energy: -2112.315 where: short stacking energy: -879.514 Base-Backbone interact. energy: -1.525 local terms energy: -848.538237 where: bonds (distance) C4'-P energy: -141.433 bonds (distance) P-C4' energy: -166.200 flat angles C4'-P-C4' energy: -189.966 flat angles P-C4'-P energy: -116.804 tors. eta vs tors. theta energy: -234.135 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2818.360798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.360798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.689481 (E_RNA) where: Base-Base interactions energy: -1965.949 where: short stacking energy: -833.667 Base-Backbone interact. energy: -1.571 local terms energy: -851.169481 where: bonds (distance) C4'-P energy: -136.758 bonds (distance) P-C4' energy: -171.855 flat angles C4'-P-C4' energy: -174.532 flat angles P-C4'-P energy: -123.485 tors. eta vs tors. theta energy: -244.541 Dist. restrs. and SS energy: 0.329 (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: 435 Temperature: 1.050000 Total energy: -2725.108808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.108808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.467055 (E_RNA) where: Base-Base interactions energy: -1898.028 where: short stacking energy: -814.778 Base-Backbone interact. energy: -0.501 local terms energy: -826.938315 where: bonds (distance) C4'-P energy: -158.180 bonds (distance) P-C4' energy: -129.639 flat angles C4'-P-C4' energy: -177.104 flat angles P-C4'-P energy: -122.092 tors. eta vs tors. theta energy: -239.924 Dist. restrs. and SS energy: 0.358 (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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2517.829301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.829301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.650318 (E_RNA) where: Base-Base interactions energy: -1733.953 where: short stacking energy: -754.179 Base-Backbone interact. energy: -3.466 local terms energy: -781.231422 where: bonds (distance) C4'-P energy: -148.670 bonds (distance) P-C4' energy: -139.659 flat angles C4'-P-C4' energy: -184.520 flat angles P-C4'-P energy: -89.851 tors. eta vs tors. theta energy: -218.532 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2454.317592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.317592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.842321 (E_RNA) where: Base-Base interactions energy: -1671.962 where: short stacking energy: -720.931 Base-Backbone interact. energy: -1.525 local terms energy: -781.354916 where: bonds (distance) C4'-P energy: -139.876 bonds (distance) P-C4' energy: -146.379 flat angles C4'-P-C4' energy: -168.982 flat angles P-C4'-P energy: -129.790 tors. eta vs tors. theta energy: -196.328 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2159.864832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.864832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.034690 (E_RNA) where: Base-Base interactions energy: -1460.416 where: short stacking energy: -650.762 Base-Backbone interact. energy: -4.751 local terms energy: -695.868145 where: bonds (distance) C4'-P energy: -143.803 bonds (distance) P-C4' energy: -135.650 flat angles C4'-P-C4' energy: -145.075 flat angles P-C4'-P energy: -100.367 tors. eta vs tors. theta energy: -170.973 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1958.518921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.518921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.341593 (E_RNA) where: Base-Base interactions energy: -1315.046 where: short stacking energy: -589.329 Base-Backbone interact. energy: -2.444 local terms energy: -641.851106 where: bonds (distance) C4'-P energy: -125.065 bonds (distance) P-C4' energy: -143.549 flat angles C4'-P-C4' energy: -140.523 flat angles P-C4'-P energy: -91.520 tors. eta vs tors. theta energy: -141.194 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1682.426367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.426367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.790277 (E_RNA) where: Base-Base interactions energy: -1092.940 where: short stacking energy: -492.860 Base-Backbone interact. energy: 8.146 local terms energy: -597.996840 where: bonds (distance) C4'-P energy: -123.023 bonds (distance) P-C4' energy: -131.035 flat angles C4'-P-C4' energy: -152.045 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -102.511 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1281.335070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.335070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.366352 (E_RNA) where: Base-Base interactions energy: -779.998 where: short stacking energy: -378.199 Base-Backbone interact. energy: -1.449 local terms energy: -500.918562 where: bonds (distance) C4'-P energy: -149.482 bonds (distance) P-C4' energy: -128.659 flat angles C4'-P-C4' energy: -102.558 flat angles P-C4'-P energy: -63.890 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 1.031 (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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -3080.488917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.488917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.716719 (E_RNA) where: Base-Base interactions energy: -2185.051 where: short stacking energy: -895.174 Base-Backbone interact. energy: -5.238 local terms energy: -890.428498 where: bonds (distance) C4'-P energy: -165.410 bonds (distance) P-C4' energy: -176.151 flat angles C4'-P-C4' energy: -189.319 flat angles P-C4'-P energy: -124.868 tors. eta vs tors. theta energy: -234.681 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2926.365003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.365003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.848421 (E_RNA) where: Base-Base interactions energy: -2049.757 where: short stacking energy: -842.983 Base-Backbone interact. energy: -1.946 local terms energy: -875.145290 where: bonds (distance) C4'-P energy: -155.164 bonds (distance) P-C4' energy: -161.785 flat angles C4'-P-C4' energy: -190.553 flat angles P-C4'-P energy: -119.773 tors. eta vs tors. theta energy: -247.870 Dist. restrs. and SS energy: 0.483 (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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2826.392907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.392907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.982676 (E_RNA) where: Base-Base interactions energy: -1956.439 where: short stacking energy: -821.905 Base-Backbone interact. energy: -2.769 local terms energy: -867.774801 where: bonds (distance) C4'-P energy: -153.297 bonds (distance) P-C4' energy: -171.992 flat angles C4'-P-C4' energy: -171.579 flat angles P-C4'-P energy: -137.766 tors. eta vs tors. theta energy: -233.141 Dist. restrs. and SS energy: 0.590 (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: 436 Temperature: 1.050000 Total energy: -2680.642012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.642012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.557109 (E_RNA) where: Base-Base interactions energy: -1837.181 where: short stacking energy: -805.184 Base-Backbone interact. energy: -1.055 local terms energy: -843.321758 where: bonds (distance) C4'-P energy: -141.152 bonds (distance) P-C4' energy: -164.043 flat angles C4'-P-C4' energy: -180.987 flat angles P-C4'-P energy: -121.491 tors. eta vs tors. theta energy: -235.648 Dist. restrs. and SS energy: 0.915 (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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2570.715920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.715920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.863530 (E_RNA) where: Base-Base interactions energy: -1748.250 where: short stacking energy: -736.972 Base-Backbone interact. energy: -5.022 local terms energy: -818.591433 where: bonds (distance) C4'-P energy: -132.989 bonds (distance) P-C4' energy: -162.742 flat angles C4'-P-C4' energy: -186.787 flat angles P-C4'-P energy: -120.588 tors. eta vs tors. theta energy: -215.486 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2400.558050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.558050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.882902 (E_RNA) where: Base-Base interactions energy: -1659.706 where: short stacking energy: -732.934 Base-Backbone interact. energy: 4.016 local terms energy: -745.192647 where: bonds (distance) C4'-P energy: -145.891 bonds (distance) P-C4' energy: -152.696 flat angles C4'-P-C4' energy: -150.870 flat angles P-C4'-P energy: -103.218 tors. eta vs tors. theta energy: -192.517 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2117.507258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.507258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.421528 (E_RNA) where: Base-Base interactions energy: -1447.490 where: short stacking energy: -642.034 Base-Backbone interact. energy: 0.582 local terms energy: -671.513816 where: bonds (distance) C4'-P energy: -138.544 bonds (distance) P-C4' energy: -145.755 flat angles C4'-P-C4' energy: -155.767 flat angles P-C4'-P energy: -91.566 tors. eta vs tors. theta energy: -139.882 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1885.121786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.121786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.757241 (E_RNA) where: Base-Base interactions energy: -1267.585 where: short stacking energy: -568.932 Base-Backbone interact. energy: 4.228 local terms energy: -622.400392 where: bonds (distance) C4'-P energy: -111.726 bonds (distance) P-C4' energy: -144.256 flat angles C4'-P-C4' energy: -150.554 flat angles P-C4'-P energy: -109.140 tors. eta vs tors. theta energy: -106.725 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1707.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.852590 (E_RNA) where: Base-Base interactions energy: -1132.340 where: short stacking energy: -466.120 Base-Backbone interact. energy: 1.050 local terms energy: -576.562484 where: bonds (distance) C4'-P energy: -122.984 bonds (distance) P-C4' energy: -138.227 flat angles C4'-P-C4' energy: -127.910 flat angles P-C4'-P energy: -89.980 tors. eta vs tors. theta energy: -97.462 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1271.338464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.338464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.420170 (E_RNA) where: Base-Base interactions energy: -770.615 where: short stacking energy: -370.532 Base-Backbone interact. energy: 1.613 local terms energy: -503.418127 where: bonds (distance) C4'-P energy: -109.202 bonds (distance) P-C4' energy: -126.074 flat angles C4'-P-C4' energy: -124.006 flat angles P-C4'-P energy: -95.161 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 1.082 (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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -3054.011419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.011419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.407651 (E_RNA) where: Base-Base interactions energy: -2166.257 where: short stacking energy: -902.582 Base-Backbone interact. energy: -5.094 local terms energy: -883.056013 where: bonds (distance) C4'-P energy: -160.903 bonds (distance) P-C4' energy: -181.810 flat angles C4'-P-C4' energy: -187.503 flat angles P-C4'-P energy: -120.248 tors. eta vs tors. theta energy: -232.592 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2924.983070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.983070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.691504 (E_RNA) where: Base-Base interactions energy: -2020.636 where: short stacking energy: -842.770 Base-Backbone interact. energy: 0.857 local terms energy: -905.912809 where: bonds (distance) C4'-P energy: -157.552 bonds (distance) P-C4' energy: -174.026 flat angles C4'-P-C4' energy: -197.774 flat angles P-C4'-P energy: -123.968 tors. eta vs tors. theta energy: -252.592 Dist. restrs. and SS energy: 0.708 (S_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: 437 Temperature: 1.000000 Total energy: -2861.012370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.012370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.678132 (E_RNA) where: Base-Base interactions energy: -2036.301 where: short stacking energy: -858.081 Base-Backbone interact. energy: -0.458 local terms energy: -824.918643 where: bonds (distance) C4'-P energy: -140.104 bonds (distance) P-C4' energy: -163.496 flat angles C4'-P-C4' energy: -179.682 flat angles P-C4'-P energy: -123.643 tors. eta vs tors. theta energy: -217.994 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2721.647684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.647684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.236613 (E_RNA) where: Base-Base interactions energy: -1876.621 where: short stacking energy: -809.141 Base-Backbone interact. energy: -4.384 local terms energy: -841.231693 where: bonds (distance) C4'-P energy: -156.259 bonds (distance) P-C4' energy: -167.885 flat angles C4'-P-C4' energy: -179.391 flat angles P-C4'-P energy: -103.964 tors. eta vs tors. theta energy: -233.732 Dist. restrs. and SS energy: 0.589 (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: 437 Temperature: 1.100000 Total energy: -2620.019101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.019101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.772645 (E_RNA) where: Base-Base interactions energy: -1812.786 where: short stacking energy: -799.104 Base-Backbone interact. energy: -2.925 local terms energy: -805.062087 where: bonds (distance) C4'-P energy: -151.860 bonds (distance) P-C4' energy: -146.227 flat angles C4'-P-C4' energy: -175.644 flat angles P-C4'-P energy: -102.397 tors. eta vs tors. theta energy: -228.935 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2462.533312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.533312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.704790 (E_RNA) where: Base-Base interactions energy: -1689.431 where: short stacking energy: -711.730 Base-Backbone interact. energy: -2.910 local terms energy: -771.364612 where: bonds (distance) C4'-P energy: -144.562 bonds (distance) P-C4' energy: -142.888 flat angles C4'-P-C4' energy: -164.863 flat angles P-C4'-P energy: -98.522 tors. eta vs tors. theta energy: -220.529 Dist. restrs. and SS energy: 1.171 (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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2060.739503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.739503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.751725 (E_RNA) where: Base-Base interactions energy: -1379.727 where: short stacking energy: -608.681 Base-Backbone interact. energy: -0.812 local terms energy: -681.213098 where: bonds (distance) C4'-P energy: -140.159 bonds (distance) P-C4' energy: -141.995 flat angles C4'-P-C4' energy: -155.347 flat angles P-C4'-P energy: -97.794 tors. eta vs tors. theta energy: -145.918 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1882.346428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.346428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.352108 (E_RNA) where: Base-Base interactions energy: -1238.711 where: short stacking energy: -556.945 Base-Backbone interact. energy: -3.931 local terms energy: -640.710344 where: bonds (distance) C4'-P energy: -131.799 bonds (distance) P-C4' energy: -135.507 flat angles C4'-P-C4' energy: -147.280 flat angles P-C4'-P energy: -110.981 tors. eta vs tors. theta energy: -115.143 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1670.533462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.533462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.581147 (E_RNA) where: Base-Base interactions energy: -1168.660 where: short stacking energy: -524.660 Base-Backbone interact. energy: -0.569 local terms energy: -502.352204 where: bonds (distance) C4'-P energy: -111.078 bonds (distance) P-C4' energy: -119.905 flat angles C4'-P-C4' energy: -126.506 flat angles P-C4'-P energy: -61.893 tors. eta vs tors. theta energy: -82.970 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1330.087269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.087269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.450322 (E_RNA) where: Base-Base interactions energy: -817.125 where: short stacking energy: -385.881 Base-Backbone interact. energy: -4.834 local terms energy: -508.492043 where: bonds (distance) C4'-P energy: -105.716 bonds (distance) P-C4' energy: -122.302 flat angles C4'-P-C4' energy: -143.493 flat angles P-C4'-P energy: -66.535 tors. eta vs tors. theta energy: -70.447 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -3075.783285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.783285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3076.108563 (E_RNA) where: Base-Base interactions energy: -2159.255 where: short stacking energy: -900.248 Base-Backbone interact. energy: -8.288 local terms energy: -908.565642 where: bonds (distance) C4'-P energy: -161.704 bonds (distance) P-C4' energy: -179.678 flat angles C4'-P-C4' energy: -188.731 flat angles P-C4'-P energy: -135.724 tors. eta vs tors. theta energy: -242.729 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2924.857446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.857446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.225833 (E_RNA) where: Base-Base interactions energy: -1987.035 where: short stacking energy: -889.955 Base-Backbone interact. energy: -3.794 local terms energy: -934.396329 where: bonds (distance) C4'-P energy: -173.749 bonds (distance) P-C4' energy: -172.377 flat angles C4'-P-C4' energy: -195.951 flat angles P-C4'-P energy: -129.495 tors. eta vs tors. theta energy: -262.825 Dist. restrs. and SS energy: 0.368 (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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2857.938004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.938004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.683393 (E_RNA) where: Base-Base interactions energy: -2013.980 where: short stacking energy: -860.645 Base-Backbone interact. energy: -0.272 local terms energy: -844.431915 where: bonds (distance) C4'-P energy: -155.201 bonds (distance) P-C4' energy: -157.052 flat angles C4'-P-C4' energy: -189.109 flat angles P-C4'-P energy: -117.494 tors. eta vs tors. theta energy: -225.577 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2720.507220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.507220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.897535 (E_RNA) where: Base-Base interactions energy: -1879.058 where: short stacking energy: -796.134 Base-Backbone interact. energy: -2.275 local terms energy: -839.564706 where: bonds (distance) C4'-P energy: -150.146 bonds (distance) P-C4' energy: -155.282 flat angles C4'-P-C4' energy: -191.688 flat angles P-C4'-P energy: -119.893 tors. eta vs tors. theta energy: -222.556 Dist. restrs. and SS energy: 0.390 (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: 438 Temperature: 1.100000 Total energy: -2591.279911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.279911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.460498 (E_RNA) where: Base-Base interactions energy: -1781.865 where: short stacking energy: -764.715 Base-Backbone interact. energy: -4.297 local terms energy: -805.298264 where: bonds (distance) C4'-P energy: -157.185 bonds (distance) P-C4' energy: -149.278 flat angles C4'-P-C4' energy: -183.278 flat angles P-C4'-P energy: -110.445 tors. eta vs tors. theta energy: -205.112 Dist. restrs. and SS energy: 0.181 (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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2420.278350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.278350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.898148 (E_RNA) where: Base-Base interactions energy: -1672.893 where: short stacking energy: -742.787 Base-Backbone interact. energy: -0.430 local terms energy: -748.574368 where: bonds (distance) C4'-P energy: -135.725 bonds (distance) P-C4' energy: -134.314 flat angles C4'-P-C4' energy: -169.619 flat angles P-C4'-P energy: -103.642 tors. eta vs tors. theta energy: -205.274 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2107.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.678852 (E_RNA) where: Base-Base interactions energy: -1437.800 where: short stacking energy: -640.401 Base-Backbone interact. energy: -0.140 local terms energy: -670.739070 where: bonds (distance) C4'-P energy: -142.355 bonds (distance) P-C4' energy: -124.470 flat angles C4'-P-C4' energy: -149.868 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -162.189 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1822.221182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.221182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.730827 (E_RNA) where: Base-Base interactions energy: -1220.070 where: short stacking energy: -539.328 Base-Backbone interact. energy: -3.160 local terms energy: -599.501127 where: bonds (distance) C4'-P energy: -128.681 bonds (distance) P-C4' energy: -129.394 flat angles C4'-P-C4' energy: -143.756 flat angles P-C4'-P energy: -92.920 tors. eta vs tors. theta energy: -104.750 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1713.488934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.488934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.144033 (E_RNA) where: Base-Base interactions energy: -1142.112 where: short stacking energy: -529.302 Base-Backbone interact. energy: 11.460 local terms energy: -583.492598 where: bonds (distance) C4'-P energy: -106.598 bonds (distance) P-C4' energy: -145.990 flat angles C4'-P-C4' energy: -153.473 flat angles P-C4'-P energy: -87.364 tors. eta vs tors. theta energy: -90.067 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1315.385769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.385769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.956770 (E_RNA) where: Base-Base interactions energy: -797.875 where: short stacking energy: -380.076 Base-Backbone interact. energy: 3.310 local terms energy: -521.391239 where: bonds (distance) C4'-P energy: -131.224 bonds (distance) P-C4' energy: -139.198 flat angles C4'-P-C4' energy: -134.475 flat angles P-C4'-P energy: -59.869 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -3091.456400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.456400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3091.929171 (E_RNA) where: Base-Base interactions energy: -2203.555 where: short stacking energy: -926.666 Base-Backbone interact. energy: -5.316 local terms energy: -883.058364 where: bonds (distance) C4'-P energy: -162.450 bonds (distance) P-C4' energy: -153.551 flat angles C4'-P-C4' energy: -185.816 flat angles P-C4'-P energy: -125.361 tors. eta vs tors. theta energy: -255.880 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2937.178531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.178531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.784299 (E_RNA) where: Base-Base interactions energy: -2020.870 where: short stacking energy: -858.027 Base-Backbone interact. energy: -3.095 local terms energy: -913.819206 where: bonds (distance) C4'-P energy: -164.365 bonds (distance) P-C4' energy: -161.104 flat angles C4'-P-C4' energy: -197.769 flat angles P-C4'-P energy: -132.667 tors. eta vs tors. theta energy: -257.914 Dist. restrs. and SS energy: 0.606 (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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2816.507610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.507610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.936197 (E_RNA) where: Base-Base interactions energy: -1952.828 where: short stacking energy: -809.032 Base-Backbone interact. energy: -3.939 local terms energy: -860.169061 where: bonds (distance) C4'-P energy: -155.856 bonds (distance) P-C4' energy: -171.064 flat angles C4'-P-C4' energy: -180.322 flat angles P-C4'-P energy: -117.645 tors. eta vs tors. theta energy: -235.281 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2694.659071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.659071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.512517 (E_RNA) where: Base-Base interactions energy: -1872.751 where: short stacking energy: -815.812 Base-Backbone interact. energy: -6.453 local terms energy: -816.308578 where: bonds (distance) C4'-P energy: -135.738 bonds (distance) P-C4' energy: -163.703 flat angles C4'-P-C4' energy: -176.375 flat angles P-C4'-P energy: -111.147 tors. eta vs tors. theta energy: -229.346 Dist. restrs. and SS energy: 0.853 (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: 439 Temperature: 1.100000 Total energy: -2562.319866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.319866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.786343 (E_RNA) where: Base-Base interactions energy: -1754.970 where: short stacking energy: -775.739 Base-Backbone interact. energy: -1.213 local terms energy: -806.603108 where: bonds (distance) C4'-P energy: -133.550 bonds (distance) P-C4' energy: -158.756 flat angles C4'-P-C4' energy: -167.792 flat angles P-C4'-P energy: -119.638 tors. eta vs tors. theta energy: -226.867 Dist. restrs. and SS energy: 0.466 (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: 439 Temperature: 1.150000 Total energy: -2411.604114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.604114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.040661 (E_RNA) where: Base-Base interactions energy: -1671.879 where: short stacking energy: -732.148 Base-Backbone interact. energy: -3.160 local terms energy: -737.001350 where: bonds (distance) C4'-P energy: -136.654 bonds (distance) P-C4' energy: -142.136 flat angles C4'-P-C4' energy: -158.439 flat angles P-C4'-P energy: -110.222 tors. eta vs tors. theta energy: -189.550 Dist. restrs. and SS energy: 0.437 (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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2131.354392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.354392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.168739 (E_RNA) where: Base-Base interactions energy: -1461.824 where: short stacking energy: -663.625 Base-Backbone interact. energy: -3.224 local terms energy: -668.120991 where: bonds (distance) C4'-P energy: -113.525 bonds (distance) P-C4' energy: -125.240 flat angles C4'-P-C4' energy: -161.582 flat angles P-C4'-P energy: -110.899 tors. eta vs tors. theta energy: -156.876 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1949.925038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.925038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.236561 (E_RNA) where: Base-Base interactions energy: -1321.118 where: short stacking energy: -608.258 Base-Backbone interact. energy: -2.324 local terms energy: -627.794895 where: bonds (distance) C4'-P energy: -133.511 bonds (distance) P-C4' energy: -148.779 flat angles C4'-P-C4' energy: -141.378 flat angles P-C4'-P energy: -83.018 tors. eta vs tors. theta energy: -121.109 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1740.259531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.259531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.560897 (E_RNA) where: Base-Base interactions energy: -1187.649 where: short stacking energy: -527.513 Base-Backbone interact. energy: -2.374 local terms energy: -551.537950 where: bonds (distance) C4'-P energy: -110.554 bonds (distance) P-C4' energy: -125.191 flat angles C4'-P-C4' energy: -124.759 flat angles P-C4'-P energy: -100.344 tors. eta vs tors. theta energy: -90.690 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1306.285726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.849687 (E_RNA) where: Base-Base interactions energy: -808.666 where: short stacking energy: -398.362 Base-Backbone interact. energy: 0.326 local terms energy: -499.509720 where: bonds (distance) C4'-P energy: -123.526 bonds (distance) P-C4' energy: -128.671 flat angles C4'-P-C4' energy: -132.632 flat angles P-C4'-P energy: -78.459 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -3080.392494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.392494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3080.930839 (E_RNA) where: Base-Base interactions energy: -2152.887 where: short stacking energy: -913.780 Base-Backbone interact. energy: -7.692 local terms energy: -920.351109 where: bonds (distance) C4'-P energy: -174.032 bonds (distance) P-C4' energy: -170.567 flat angles C4'-P-C4' energy: -198.801 flat angles P-C4'-P energy: -120.572 tors. eta vs tors. theta energy: -256.379 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2969.928891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.928891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.153049 (E_RNA) where: Base-Base interactions energy: -2048.394 where: short stacking energy: -879.711 Base-Backbone interact. energy: -2.946 local terms energy: -918.812561 where: bonds (distance) C4'-P energy: -157.943 bonds (distance) P-C4' energy: -162.306 flat angles C4'-P-C4' energy: -209.394 flat angles P-C4'-P energy: -132.696 tors. eta vs tors. theta energy: -256.474 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2860.918495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.918495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.424251 (E_RNA) where: Base-Base interactions energy: -1997.356 where: short stacking energy: -841.164 Base-Backbone interact. energy: -1.849 local terms energy: -862.219712 where: bonds (distance) C4'-P energy: -163.463 bonds (distance) P-C4' energy: -156.415 flat angles C4'-P-C4' energy: -173.773 flat angles P-C4'-P energy: -122.900 tors. eta vs tors. theta energy: -245.669 Dist. restrs. and SS energy: 0.506 (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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2783.123290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.123290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.690098 (E_RNA) where: Base-Base interactions energy: -1926.588 where: short stacking energy: -833.020 Base-Backbone interact. energy: -5.605 local terms energy: -851.496427 where: bonds (distance) C4'-P energy: -157.900 bonds (distance) P-C4' energy: -152.806 flat angles C4'-P-C4' energy: -184.097 flat angles P-C4'-P energy: -121.570 tors. eta vs tors. theta energy: -235.124 Dist. restrs. and SS energy: 0.567 (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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2577.446854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.446854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.274858 (E_RNA) where: Base-Base interactions energy: -1773.474 where: short stacking energy: -751.372 Base-Backbone interact. energy: -0.447 local terms energy: -804.353212 where: bonds (distance) C4'-P energy: -158.217 bonds (distance) P-C4' energy: -157.592 flat angles C4'-P-C4' energy: -165.393 flat angles P-C4'-P energy: -106.414 tors. eta vs tors. theta energy: -216.737 Dist. restrs. and SS energy: 0.828 (S_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: 440 Temperature: 1.150000 Total energy: -2435.298089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.298089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.917948 (E_RNA) where: Base-Base interactions energy: -1698.958 where: short stacking energy: -734.862 Base-Backbone interact. energy: -3.030 local terms energy: -733.929932 where: bonds (distance) C4'-P energy: -121.726 bonds (distance) P-C4' energy: -136.915 flat angles C4'-P-C4' energy: -162.314 flat angles P-C4'-P energy: -109.456 tors. eta vs tors. theta energy: -203.518 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2116.355719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.355719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.529412 (E_RNA) where: Base-Base interactions energy: -1421.717 where: short stacking energy: -655.314 Base-Backbone interact. energy: -3.382 local terms energy: -693.430284 where: bonds (distance) C4'-P energy: -123.675 bonds (distance) P-C4' energy: -146.781 flat angles C4'-P-C4' energy: -157.900 flat angles P-C4'-P energy: -114.271 tors. eta vs tors. theta energy: -150.803 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1890.498065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.498065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.999835 (E_RNA) where: Base-Base interactions energy: -1261.108 where: short stacking energy: -566.647 Base-Backbone interact. energy: 2.853 local terms energy: -633.744558 where: bonds (distance) C4'-P energy: -119.346 bonds (distance) P-C4' energy: -150.234 flat angles C4'-P-C4' energy: -145.561 flat angles P-C4'-P energy: -99.661 tors. eta vs tors. theta energy: -118.943 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1732.860925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.860925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.325130 (E_RNA) where: Base-Base interactions energy: -1162.137 where: short stacking energy: -497.326 Base-Backbone interact. energy: -4.983 local terms energy: -566.204988 where: bonds (distance) C4'-P energy: -103.889 bonds (distance) P-C4' energy: -143.556 flat angles C4'-P-C4' energy: -137.027 flat angles P-C4'-P energy: -82.181 tors. eta vs tors. theta energy: -99.552 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1244.191675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.191675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.897869 (E_RNA) where: Base-Base interactions energy: -744.672 where: short stacking energy: -355.751 Base-Backbone interact. energy: 6.677 local terms energy: -506.902850 where: bonds (distance) C4'-P energy: -126.471 bonds (distance) P-C4' energy: -150.273 flat angles C4'-P-C4' energy: -128.135 flat angles P-C4'-P energy: -73.133 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.706 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -3075.060228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.060228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.295210 (E_RNA) where: Base-Base interactions energy: -2185.397 where: short stacking energy: -869.658 Base-Backbone interact. energy: -3.962 local terms energy: -885.936026 where: bonds (distance) C4'-P energy: -170.349 bonds (distance) P-C4' energy: -158.361 flat angles C4'-P-C4' energy: -184.171 flat angles P-C4'-P energy: -125.712 tors. eta vs tors. theta energy: -247.343 Dist. restrs. and SS energy: 0.235 (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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2913.779909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.779909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.570407 (E_RNA) where: Base-Base interactions energy: -1988.309 where: short stacking energy: -883.467 Base-Backbone interact. energy: -3.751 local terms energy: -922.509721 where: bonds (distance) C4'-P energy: -149.516 bonds (distance) P-C4' energy: -178.714 flat angles C4'-P-C4' energy: -198.065 flat angles P-C4'-P energy: -133.622 tors. eta vs tors. theta energy: -262.593 Dist. restrs. and SS energy: 0.790 (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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2831.947369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.947369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.313322 (E_RNA) where: Base-Base interactions energy: -1989.483 where: short stacking energy: -823.804 Base-Backbone interact. energy: 0.223 local terms energy: -843.053584 where: bonds (distance) C4'-P energy: -147.102 bonds (distance) P-C4' energy: -163.182 flat angles C4'-P-C4' energy: -176.614 flat angles P-C4'-P energy: -120.759 tors. eta vs tors. theta energy: -235.396 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2674.850285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.850285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.749993 (E_RNA) where: Base-Base interactions energy: -1862.821 where: short stacking energy: -778.677 Base-Backbone interact. energy: 1.636 local terms energy: -814.564881 where: bonds (distance) C4'-P energy: -132.834 bonds (distance) P-C4' energy: -153.828 flat angles C4'-P-C4' energy: -179.500 flat angles P-C4'-P energy: -128.004 tors. eta vs tors. theta energy: -220.400 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2578.059710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.059710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.959947 (E_RNA) where: Base-Base interactions energy: -1775.939 where: short stacking energy: -783.358 Base-Backbone interact. energy: -2.006 local terms energy: -801.015158 where: bonds (distance) C4'-P energy: -141.743 bonds (distance) P-C4' energy: -155.786 flat angles C4'-P-C4' energy: -167.225 flat angles P-C4'-P energy: -126.402 tors. eta vs tors. theta energy: -209.860 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2484.775329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.775329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.285818 (E_RNA) where: Base-Base interactions energy: -1725.834 where: short stacking energy: -733.457 Base-Backbone interact. energy: 0.907 local terms energy: -760.358099 where: bonds (distance) C4'-P energy: -111.620 bonds (distance) P-C4' energy: -157.424 flat angles C4'-P-C4' energy: -167.527 flat angles P-C4'-P energy: -133.405 tors. eta vs tors. theta energy: -190.383 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2133.144910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.144910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.144847 (E_RNA) where: Base-Base interactions energy: -1466.563 where: short stacking energy: -617.613 Base-Backbone interact. energy: -0.614 local terms energy: -666.968083 where: bonds (distance) C4'-P energy: -122.494 bonds (distance) P-C4' energy: -158.331 flat angles C4'-P-C4' energy: -157.519 flat angles P-C4'-P energy: -93.401 tors. eta vs tors. theta energy: -135.222 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1926.618106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.618106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.206599 (E_RNA) where: Base-Base interactions energy: -1285.513 where: short stacking energy: -554.768 Base-Backbone interact. energy: -3.984 local terms energy: -638.709350 where: bonds (distance) C4'-P energy: -146.589 bonds (distance) P-C4' energy: -131.947 flat angles C4'-P-C4' energy: -154.079 flat angles P-C4'-P energy: -83.668 tors. eta vs tors. theta energy: -122.426 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1746.474801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.474801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.639371 (E_RNA) where: Base-Base interactions energy: -1155.255 where: short stacking energy: -471.262 Base-Backbone interact. energy: -2.091 local terms energy: -590.293343 where: bonds (distance) C4'-P energy: -127.209 bonds (distance) P-C4' energy: -136.406 flat angles C4'-P-C4' energy: -130.625 flat angles P-C4'-P energy: -93.936 tors. eta vs tors. theta energy: -102.118 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1271.898278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.898278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.809165 (E_RNA) where: Base-Base interactions energy: -811.851 where: short stacking energy: -368.417 Base-Backbone interact. energy: 4.922 local terms energy: -465.879469 where: bonds (distance) C4'-P energy: -107.718 bonds (distance) P-C4' energy: -134.327 flat angles C4'-P-C4' energy: -123.520 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.911 (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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -3064.589371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.589371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.331081 (E_RNA) where: Base-Base interactions energy: -2180.395 where: short stacking energy: -886.644 Base-Backbone interact. energy: -5.911 local terms energy: -879.024216 where: bonds (distance) C4'-P energy: -164.032 bonds (distance) P-C4' energy: -177.070 flat angles C4'-P-C4' energy: -184.552 flat angles P-C4'-P energy: -124.234 tors. eta vs tors. theta energy: -229.136 Dist. restrs. and SS energy: 0.742 (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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2940.082947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.082947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.326225 (E_RNA) where: Base-Base interactions energy: -2017.232 where: short stacking energy: -876.568 Base-Backbone interact. energy: -2.341 local terms energy: -920.753860 where: bonds (distance) C4'-P energy: -158.032 bonds (distance) P-C4' energy: -176.689 flat angles C4'-P-C4' energy: -194.684 flat angles P-C4'-P energy: -128.135 tors. eta vs tors. theta energy: -263.214 Dist. restrs. and SS energy: 0.243 (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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2838.797685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.797685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.705590 (E_RNA) where: Base-Base interactions energy: -2013.881 where: short stacking energy: -830.433 Base-Backbone interact. energy: -1.592 local terms energy: -824.232829 where: bonds (distance) C4'-P energy: -155.491 bonds (distance) P-C4' energy: -154.333 flat angles C4'-P-C4' energy: -181.561 flat angles P-C4'-P energy: -106.806 tors. eta vs tors. theta energy: -226.043 Dist. restrs. and SS energy: 0.908 (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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2727.292288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.292288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.788639 (E_RNA) where: Base-Base interactions energy: -1928.966 where: short stacking energy: -797.481 Base-Backbone interact. energy: 6.067 local terms energy: -804.889440 where: bonds (distance) C4'-P energy: -145.257 bonds (distance) P-C4' energy: -149.434 flat angles C4'-P-C4' energy: -166.685 flat angles P-C4'-P energy: -115.832 tors. eta vs tors. theta energy: -227.681 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2565.348371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.348371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.793890 (E_RNA) where: Base-Base interactions energy: -1805.997 where: short stacking energy: -783.530 Base-Backbone interact. energy: -2.884 local terms energy: -756.912408 where: bonds (distance) C4'-P energy: -127.968 bonds (distance) P-C4' energy: -127.665 flat angles C4'-P-C4' energy: -170.160 flat angles P-C4'-P energy: -113.671 tors. eta vs tors. theta energy: -217.448 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2488.519255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.519255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.882387 (E_RNA) where: Base-Base interactions energy: -1700.679 where: short stacking energy: -723.662 Base-Backbone interact. energy: -1.415 local terms energy: -786.788693 where: bonds (distance) C4'-P energy: -130.091 bonds (distance) P-C4' energy: -159.636 flat angles C4'-P-C4' energy: -170.000 flat angles P-C4'-P energy: -117.091 tors. eta vs tors. theta energy: -209.971 Dist. restrs. and SS energy: 0.363 (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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2186.860134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.860134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.355615 (E_RNA) where: Base-Base interactions energy: -1521.145 where: short stacking energy: -626.306 Base-Backbone interact. energy: -0.799 local terms energy: -666.412046 where: bonds (distance) C4'-P energy: -117.824 bonds (distance) P-C4' energy: -149.070 flat angles C4'-P-C4' energy: -160.075 flat angles P-C4'-P energy: -99.421 tors. eta vs tors. theta energy: -140.021 Dist. restrs. and SS energy: 1.495 (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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1872.119615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.119615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.882144 (E_RNA) where: Base-Base interactions energy: -1289.952 where: short stacking energy: -548.046 Base-Backbone interact. energy: -1.294 local terms energy: -581.636008 where: bonds (distance) C4'-P energy: -117.226 bonds (distance) P-C4' energy: -130.881 flat angles C4'-P-C4' energy: -139.217 flat angles P-C4'-P energy: -84.016 tors. eta vs tors. theta energy: -110.296 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1736.136255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.136255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.463218 (E_RNA) where: Base-Base interactions energy: -1120.836 where: short stacking energy: -513.610 Base-Backbone interact. energy: 3.727 local terms energy: -620.353566 where: bonds (distance) C4'-P energy: -138.624 bonds (distance) P-C4' energy: -138.152 flat angles C4'-P-C4' energy: -137.644 flat angles P-C4'-P energy: -110.589 tors. eta vs tors. theta energy: -95.345 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1246.636292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.636292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.560848 (E_RNA) where: Base-Base interactions energy: -755.764 where: short stacking energy: -388.162 Base-Backbone interact. energy: -2.712 local terms energy: -489.085251 where: bonds (distance) C4'-P energy: -123.286 bonds (distance) P-C4' energy: -137.424 flat angles C4'-P-C4' energy: -111.860 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.925 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -3070.507955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.507955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.273826 (E_RNA) where: Base-Base interactions energy: -2205.821 where: short stacking energy: -898.382 Base-Backbone interact. energy: -8.977 local terms energy: -856.475978 where: bonds (distance) C4'-P energy: -158.840 bonds (distance) P-C4' energy: -160.083 flat angles C4'-P-C4' energy: -172.190 flat angles P-C4'-P energy: -129.658 tors. eta vs tors. theta energy: -235.705 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2939.168280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.844758 (E_RNA) where: Base-Base interactions energy: -2069.186 where: short stacking energy: -882.767 Base-Backbone interact. energy: -1.665 local terms energy: -868.993603 where: bonds (distance) C4'-P energy: -153.659 bonds (distance) P-C4' energy: -161.795 flat angles C4'-P-C4' energy: -181.618 flat angles P-C4'-P energy: -133.330 tors. eta vs tors. theta energy: -238.592 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2857.736055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.736055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.181015 (E_RNA) where: Base-Base interactions energy: -1996.748 where: short stacking energy: -847.809 Base-Backbone interact. energy: -0.294 local terms energy: -861.138510 where: bonds (distance) C4'-P energy: -136.755 bonds (distance) P-C4' energy: -165.189 flat angles C4'-P-C4' energy: -179.800 flat angles P-C4'-P energy: -130.756 tors. eta vs tors. theta energy: -248.638 Dist. restrs. and SS energy: 0.445 (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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2731.737396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.737396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.873237 (E_RNA) where: Base-Base interactions energy: -1901.710 where: short stacking energy: -789.704 Base-Backbone interact. energy: -1.787 local terms energy: -828.375654 where: bonds (distance) C4'-P energy: -150.688 bonds (distance) P-C4' energy: -153.729 flat angles C4'-P-C4' energy: -184.705 flat angles P-C4'-P energy: -123.692 tors. eta vs tors. theta energy: -215.561 Dist. restrs. and SS energy: 0.136 (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: 443 Temperature: 1.100000 Total energy: -2496.171642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.171642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.914499 (E_RNA) where: Base-Base interactions energy: -1746.104 where: short stacking energy: -744.647 Base-Backbone interact. energy: -2.182 local terms energy: -748.629148 where: bonds (distance) C4'-P energy: -139.773 bonds (distance) P-C4' energy: -142.986 flat angles C4'-P-C4' energy: -178.526 flat angles P-C4'-P energy: -90.384 tors. eta vs tors. theta energy: -196.960 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2473.545116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.545116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.942019 (E_RNA) where: Base-Base interactions energy: -1769.712 where: short stacking energy: -731.073 Base-Backbone interact. energy: 0.739 local terms energy: -704.968763 where: bonds (distance) C4'-P energy: -144.210 bonds (distance) P-C4' energy: -133.924 flat angles C4'-P-C4' energy: -134.006 flat angles P-C4'-P energy: -108.300 tors. eta vs tors. theta energy: -184.529 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2183.149236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.149236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.875340 (E_RNA) where: Base-Base interactions energy: -1474.179 where: short stacking energy: -665.562 Base-Backbone interact. energy: 1.834 local terms energy: -711.530655 where: bonds (distance) C4'-P energy: -134.039 bonds (distance) P-C4' energy: -136.485 flat angles C4'-P-C4' energy: -163.375 flat angles P-C4'-P energy: -112.548 tors. eta vs tors. theta energy: -165.084 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1897.656381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.656381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.143354 (E_RNA) where: Base-Base interactions energy: -1266.205 where: short stacking energy: -557.391 Base-Backbone interact. energy: 4.095 local terms energy: -636.032854 where: bonds (distance) C4'-P energy: -144.672 bonds (distance) P-C4' energy: -135.253 flat angles C4'-P-C4' energy: -139.430 flat angles P-C4'-P energy: -76.901 tors. eta vs tors. theta energy: -139.778 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1790.755004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.755004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.477596 (E_RNA) where: Base-Base interactions energy: -1193.405 where: short stacking energy: -529.998 Base-Backbone interact. energy: 2.797 local terms energy: -600.869651 where: bonds (distance) C4'-P energy: -109.816 bonds (distance) P-C4' energy: -153.949 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -86.863 tors. eta vs tors. theta energy: -115.605 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1258.850490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.850490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.067003 (E_RNA) where: Base-Base interactions energy: -736.947 where: short stacking energy: -373.939 Base-Backbone interact. energy: 2.880 local terms energy: -527.000023 where: bonds (distance) C4'-P energy: -146.324 bonds (distance) P-C4' energy: -129.011 flat angles C4'-P-C4' energy: -128.850 flat angles P-C4'-P energy: -81.156 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -3052.635737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.635737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.124941 (E_RNA) where: Base-Base interactions energy: -2169.772 where: short stacking energy: -882.900 Base-Backbone interact. energy: -3.911 local terms energy: -879.442247 where: bonds (distance) C4'-P energy: -164.564 bonds (distance) P-C4' energy: -152.110 flat angles C4'-P-C4' energy: -190.042 flat angles P-C4'-P energy: -136.720 tors. eta vs tors. theta energy: -236.006 Dist. restrs. and SS energy: 0.489 (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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2906.763113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.763113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.235308 (E_RNA) where: Base-Base interactions energy: -2032.263 where: short stacking energy: -869.108 Base-Backbone interact. energy: -2.222 local terms energy: -872.750429 where: bonds (distance) C4'-P energy: -162.195 bonds (distance) P-C4' energy: -170.755 flat angles C4'-P-C4' energy: -183.737 flat angles P-C4'-P energy: -127.505 tors. eta vs tors. theta energy: -228.558 Dist. restrs. and SS energy: 0.472 (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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2817.832253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.832253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.048812 (E_RNA) where: Base-Base interactions energy: -1946.370 where: short stacking energy: -840.605 Base-Backbone interact. energy: -5.614 local terms energy: -866.065221 where: bonds (distance) C4'-P energy: -155.117 bonds (distance) P-C4' energy: -156.138 flat angles C4'-P-C4' energy: -186.841 flat angles P-C4'-P energy: -125.445 tors. eta vs tors. theta energy: -242.524 Dist. restrs. and SS energy: 0.217 (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: 444 Temperature: 1.050000 Total energy: -2692.097715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.097715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.499648 (E_RNA) where: Base-Base interactions energy: -1899.086 where: short stacking energy: -797.730 Base-Backbone interact. energy: 0.856 local terms energy: -794.270197 where: bonds (distance) C4'-P energy: -127.538 bonds (distance) P-C4' energy: -153.398 flat angles C4'-P-C4' energy: -180.781 flat angles P-C4'-P energy: -121.386 tors. eta vs tors. theta energy: -211.167 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2545.224266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.224266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.650817 (E_RNA) where: Base-Base interactions energy: -1791.502 where: short stacking energy: -766.630 Base-Backbone interact. energy: -3.230 local terms energy: -750.918871 where: bonds (distance) C4'-P energy: -155.661 bonds (distance) P-C4' energy: -131.068 flat angles C4'-P-C4' energy: -161.537 flat angles P-C4'-P energy: -91.886 tors. eta vs tors. theta energy: -210.766 Dist. restrs. and SS energy: 0.427 (S_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: 444 Temperature: 1.150000 Total energy: -2495.233246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.233246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.442060 (E_RNA) where: Base-Base interactions energy: -1723.157 where: short stacking energy: -737.684 Base-Backbone interact. energy: -1.915 local terms energy: -770.370367 where: bonds (distance) C4'-P energy: -136.613 bonds (distance) P-C4' energy: -159.051 flat angles C4'-P-C4' energy: -162.967 flat angles P-C4'-P energy: -103.854 tors. eta vs tors. theta energy: -207.885 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2164.962946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.962946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.449816 (E_RNA) where: Base-Base interactions energy: -1467.079 where: short stacking energy: -631.708 Base-Backbone interact. energy: -1.417 local terms energy: -697.953502 where: bonds (distance) C4'-P energy: -149.879 bonds (distance) P-C4' energy: -134.170 flat angles C4'-P-C4' energy: -161.975 flat angles P-C4'-P energy: -91.989 tors. eta vs tors. theta energy: -159.941 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1834.199220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.199220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.146021 (E_RNA) where: Base-Base interactions energy: -1173.938 where: short stacking energy: -539.961 Base-Backbone interact. energy: 4.480 local terms energy: -665.687871 where: bonds (distance) C4'-P energy: -145.167 bonds (distance) P-C4' energy: -155.191 flat angles C4'-P-C4' energy: -147.912 flat angles P-C4'-P energy: -93.146 tors. eta vs tors. theta energy: -124.272 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1746.988350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.988350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.715235 (E_RNA) where: Base-Base interactions energy: -1151.526 where: short stacking energy: -503.976 Base-Backbone interact. energy: -0.661 local terms energy: -595.527947 where: bonds (distance) C4'-P energy: -133.305 bonds (distance) P-C4' energy: -122.784 flat angles C4'-P-C4' energy: -135.946 flat angles P-C4'-P energy: -86.745 tors. eta vs tors. theta energy: -116.748 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1263.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.642628 (E_RNA) where: Base-Base interactions energy: -745.180 where: short stacking energy: -368.655 Base-Backbone interact. energy: -1.178 local terms energy: -518.284495 where: bonds (distance) C4'-P energy: -120.489 bonds (distance) P-C4' energy: -134.467 flat angles C4'-P-C4' energy: -137.948 flat angles P-C4'-P energy: -80.153 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 1.082 (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: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -3013.696042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.696042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.140277 (E_RNA) where: Base-Base interactions energy: -2129.415 where: short stacking energy: -894.493 Base-Backbone interact. energy: -2.361 local terms energy: -882.364139 where: bonds (distance) C4'-P energy: -148.203 bonds (distance) P-C4' energy: -170.415 flat angles C4'-P-C4' energy: -194.362 flat angles P-C4'-P energy: -131.978 tors. eta vs tors. theta energy: -237.406 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2901.561651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.561651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.785472 (E_RNA) where: Base-Base interactions energy: -2029.122 where: short stacking energy: -884.063 Base-Backbone interact. energy: -0.901 local terms energy: -871.763029 where: bonds (distance) C4'-P energy: -152.776 bonds (distance) P-C4' energy: -150.591 flat angles C4'-P-C4' energy: -190.829 flat angles P-C4'-P energy: -127.424 tors. eta vs tors. theta energy: -250.142 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2858.976664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.976664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.083892 (E_RNA) where: Base-Base interactions energy: -2010.598 where: short stacking energy: -874.803 Base-Backbone interact. energy: -0.032 local terms energy: -849.454339 where: bonds (distance) C4'-P energy: -160.625 bonds (distance) P-C4' energy: -148.112 flat angles C4'-P-C4' energy: -183.758 flat angles P-C4'-P energy: -113.572 tors. eta vs tors. theta energy: -243.387 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2713.172708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.172708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.081810 (E_RNA) where: Base-Base interactions energy: -1899.724 where: short stacking energy: -795.865 Base-Backbone interact. energy: -1.462 local terms energy: -812.895509 where: bonds (distance) C4'-P energy: -139.191 bonds (distance) P-C4' energy: -154.474 flat angles C4'-P-C4' energy: -177.223 flat angles P-C4'-P energy: -118.093 tors. eta vs tors. theta energy: -223.914 Dist. restrs. and SS energy: 0.909 (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: 445 Temperature: 1.100000 Total energy: -2579.225294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.225294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.192804 (E_RNA) where: Base-Base interactions energy: -1783.362 where: short stacking energy: -757.164 Base-Backbone interact. energy: -2.398 local terms energy: -794.432868 where: bonds (distance) C4'-P energy: -142.582 bonds (distance) P-C4' energy: -156.047 flat angles C4'-P-C4' energy: -181.677 flat angles P-C4'-P energy: -114.006 tors. eta vs tors. theta energy: -200.121 Dist. restrs. and SS energy: 0.968 (S_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: 445 Temperature: 1.150000 Total energy: -2459.377347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.377347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.384467 (E_RNA) where: Base-Base interactions energy: -1691.912 where: short stacking energy: -728.309 Base-Backbone interact. energy: -2.908 local terms energy: -765.564561 where: bonds (distance) C4'-P energy: -133.621 bonds (distance) P-C4' energy: -159.440 flat angles C4'-P-C4' energy: -161.020 flat angles P-C4'-P energy: -118.448 tors. eta vs tors. theta energy: -193.035 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2183.857508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.857508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.444710 (E_RNA) where: Base-Base interactions energy: -1508.023 where: short stacking energy: -650.895 Base-Backbone interact. energy: 6.932 local terms energy: -684.353567 where: bonds (distance) C4'-P energy: -131.373 bonds (distance) P-C4' energy: -147.651 flat angles C4'-P-C4' energy: -159.253 flat angles P-C4'-P energy: -101.534 tors. eta vs tors. theta energy: -144.543 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1869.512334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.512334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.387955 (E_RNA) where: Base-Base interactions energy: -1227.648 where: short stacking energy: -532.360 Base-Backbone interact. energy: -1.714 local terms energy: -641.025925 where: bonds (distance) C4'-P energy: -125.209 bonds (distance) P-C4' energy: -153.243 flat angles C4'-P-C4' energy: -139.254 flat angles P-C4'-P energy: -97.113 tors. eta vs tors. theta energy: -126.207 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1822.908403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.908403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.862951 (E_RNA) where: Base-Base interactions energy: -1223.427 where: short stacking energy: -543.666 Base-Backbone interact. energy: -1.264 local terms energy: -599.171598 where: bonds (distance) C4'-P energy: -132.729 bonds (distance) P-C4' energy: -137.286 flat angles C4'-P-C4' energy: -140.038 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -120.965 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1217.615129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.615129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.116583 (E_RNA) where: Base-Base interactions energy: -721.642 where: short stacking energy: -370.208 Base-Backbone interact. energy: -2.612 local terms energy: -494.862879 where: bonds (distance) C4'-P energy: -134.014 bonds (distance) P-C4' energy: -129.717 flat angles C4'-P-C4' energy: -109.625 flat angles P-C4'-P energy: -83.016 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.501 (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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -3042.896666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.896666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.329201 (E_RNA) where: Base-Base interactions energy: -2140.264 where: short stacking energy: -904.728 Base-Backbone interact. energy: -1.534 local terms energy: -901.531529 where: bonds (distance) C4'-P energy: -151.930 bonds (distance) P-C4' energy: -162.233 flat angles C4'-P-C4' energy: -195.568 flat angles P-C4'-P energy: -136.681 tors. eta vs tors. theta energy: -255.120 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2883.325239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.325239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.895482 (E_RNA) where: Base-Base interactions energy: -2005.110 where: short stacking energy: -880.630 Base-Backbone interact. energy: -2.505 local terms energy: -876.280489 where: bonds (distance) C4'-P energy: -160.511 bonds (distance) P-C4' energy: -155.289 flat angles C4'-P-C4' energy: -186.772 flat angles P-C4'-P energy: -116.540 tors. eta vs tors. theta energy: -257.169 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2851.324003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.324003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.556596 (E_RNA) where: Base-Base interactions energy: -2020.920 where: short stacking energy: -820.716 Base-Backbone interact. energy: 0.475 local terms energy: -832.110650 where: bonds (distance) C4'-P energy: -163.259 bonds (distance) P-C4' energy: -147.233 flat angles C4'-P-C4' energy: -180.965 flat angles P-C4'-P energy: -116.103 tors. eta vs tors. theta energy: -224.551 Dist. restrs. and SS energy: 1.233 (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: 446 Temperature: 1.050000 Total energy: -2698.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.478754 (E_RNA) where: Base-Base interactions energy: -1894.159 where: short stacking energy: -792.218 Base-Backbone interact. energy: -4.629 local terms energy: -799.690881 where: bonds (distance) C4'-P energy: -131.263 bonds (distance) P-C4' energy: -165.158 flat angles C4'-P-C4' energy: -190.825 flat angles P-C4'-P energy: -110.742 tors. eta vs tors. theta energy: -201.702 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2602.367887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.367887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.674971 (E_RNA) where: Base-Base interactions energy: -1820.001 where: short stacking energy: -769.929 Base-Backbone interact. energy: -4.212 local terms energy: -778.462030 where: bonds (distance) C4'-P energy: -136.658 bonds (distance) P-C4' energy: -143.744 flat angles C4'-P-C4' energy: -161.872 flat angles P-C4'-P energy: -112.974 tors. eta vs tors. theta energy: -223.213 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2464.487352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.487352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.926715 (E_RNA) where: Base-Base interactions energy: -1706.311 where: short stacking energy: -739.368 Base-Backbone interact. energy: -4.653 local terms energy: -753.963566 where: bonds (distance) C4'-P energy: -142.544 bonds (distance) P-C4' energy: -151.712 flat angles C4'-P-C4' energy: -175.515 flat angles P-C4'-P energy: -94.907 tors. eta vs tors. theta energy: -189.286 Dist. restrs. and SS energy: 0.439 (S_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: 446 Temperature: 1.200000 Total energy: -2154.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.425317 (E_RNA) where: Base-Base interactions energy: -1461.117 where: short stacking energy: -625.711 Base-Backbone interact. energy: -4.280 local terms energy: -693.028308 where: bonds (distance) C4'-P energy: -167.123 bonds (distance) P-C4' energy: -151.195 flat angles C4'-P-C4' energy: -141.410 flat angles P-C4'-P energy: -94.296 tors. eta vs tors. theta energy: -139.004 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1859.117765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.117765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.728372 (E_RNA) where: Base-Base interactions energy: -1249.680 where: short stacking energy: -554.388 Base-Backbone interact. energy: -1.534 local terms energy: -608.513922 where: bonds (distance) C4'-P energy: -126.511 bonds (distance) P-C4' energy: -130.447 flat angles C4'-P-C4' energy: -140.345 flat angles P-C4'-P energy: -87.945 tors. eta vs tors. theta energy: -123.266 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1809.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.340137 (E_RNA) where: Base-Base interactions energy: -1204.074 where: short stacking energy: -532.567 Base-Backbone interact. energy: 1.128 local terms energy: -607.393658 where: bonds (distance) C4'-P energy: -138.466 bonds (distance) P-C4' energy: -132.351 flat angles C4'-P-C4' energy: -134.084 flat angles P-C4'-P energy: -93.148 tors. eta vs tors. theta energy: -109.345 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1208.125744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.125744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.993693 (E_RNA) where: Base-Base interactions energy: -718.410 where: short stacking energy: -358.620 Base-Backbone interact. energy: -0.284 local terms energy: -490.299169 where: bonds (distance) C4'-P energy: -119.842 bonds (distance) P-C4' energy: -132.632 flat angles C4'-P-C4' energy: -115.843 flat angles P-C4'-P energy: -69.253 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -3045.412685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.412685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.858637 (E_RNA) where: Base-Base interactions energy: -2148.632 where: short stacking energy: -889.792 Base-Backbone interact. energy: 3.015 local terms energy: -900.242102 where: bonds (distance) C4'-P energy: -157.350 bonds (distance) P-C4' energy: -168.136 flat angles C4'-P-C4' energy: -193.088 flat angles P-C4'-P energy: -133.648 tors. eta vs tors. theta energy: -248.020 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2890.076487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.076487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.371260 (E_RNA) where: Base-Base interactions energy: -2011.286 where: short stacking energy: -887.783 Base-Backbone interact. energy: -0.175 local terms energy: -878.909992 where: bonds (distance) C4'-P energy: -155.560 bonds (distance) P-C4' energy: -156.692 flat angles C4'-P-C4' energy: -195.768 flat angles P-C4'-P energy: -129.454 tors. eta vs tors. theta energy: -241.436 Dist. restrs. and SS energy: 0.295 (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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2864.690647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.690647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.107954 (E_RNA) where: Base-Base interactions energy: -2025.231 where: short stacking energy: -851.376 Base-Backbone interact. energy: 3.387 local terms energy: -843.263848 where: bonds (distance) C4'-P energy: -131.571 bonds (distance) P-C4' energy: -166.501 flat angles C4'-P-C4' energy: -175.448 flat angles P-C4'-P energy: -137.668 tors. eta vs tors. theta energy: -232.076 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2709.810131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.810131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.299496 (E_RNA) where: Base-Base interactions energy: -1904.975 where: short stacking energy: -780.839 Base-Backbone interact. energy: -3.275 local terms energy: -802.049291 where: bonds (distance) C4'-P energy: -148.577 bonds (distance) P-C4' energy: -156.750 flat angles C4'-P-C4' energy: -174.930 flat angles P-C4'-P energy: -115.315 tors. eta vs tors. theta energy: -206.477 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2621.264978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.264978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.650200 (E_RNA) where: Base-Base interactions energy: -1811.632 where: short stacking energy: -771.032 Base-Backbone interact. energy: -2.523 local terms energy: -807.495934 where: bonds (distance) C4'-P energy: -142.496 bonds (distance) P-C4' energy: -143.990 flat angles C4'-P-C4' energy: -173.228 flat angles P-C4'-P energy: -127.504 tors. eta vs tors. theta energy: -220.278 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2416.638147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.638147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.356549 (E_RNA) where: Base-Base interactions energy: -1679.573 where: short stacking energy: -744.188 Base-Backbone interact. energy: -2.544 local terms energy: -735.239822 where: bonds (distance) C4'-P energy: -138.241 bonds (distance) P-C4' energy: -126.721 flat angles C4'-P-C4' energy: -170.691 flat angles P-C4'-P energy: -115.801 tors. eta vs tors. theta energy: -183.786 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2200.794567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.794567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.770019 (E_RNA) where: Base-Base interactions energy: -1535.793 where: short stacking energy: -658.391 Base-Backbone interact. energy: -1.235 local terms energy: -665.742031 where: bonds (distance) C4'-P energy: -133.230 bonds (distance) P-C4' energy: -138.986 flat angles C4'-P-C4' energy: -162.090 flat angles P-C4'-P energy: -84.062 tors. eta vs tors. theta energy: -147.375 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1896.274871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.274871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.936077 (E_RNA) where: Base-Base interactions energy: -1261.569 where: short stacking energy: -568.045 Base-Backbone interact. energy: 0.428 local terms energy: -635.795651 where: bonds (distance) C4'-P energy: -103.156 bonds (distance) P-C4' energy: -128.878 flat angles C4'-P-C4' energy: -150.189 flat angles P-C4'-P energy: -115.728 tors. eta vs tors. theta energy: -137.845 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1788.075309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.075309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.046115 (E_RNA) where: Base-Base interactions energy: -1198.357 where: short stacking energy: -532.494 Base-Backbone interact. energy: -0.072 local terms energy: -590.617628 where: bonds (distance) C4'-P energy: -123.773 bonds (distance) P-C4' energy: -122.831 flat angles C4'-P-C4' energy: -142.580 flat angles P-C4'-P energy: -100.071 tors. eta vs tors. theta energy: -101.363 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1229.940840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.940840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.097145 (E_RNA) where: Base-Base interactions energy: -747.616 where: short stacking energy: -369.172 Base-Backbone interact. energy: 8.706 local terms energy: -492.186866 where: bonds (distance) C4'-P energy: -126.266 bonds (distance) P-C4' energy: -136.733 flat angles C4'-P-C4' energy: -132.338 flat angles P-C4'-P energy: -70.321 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -3018.012989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.012989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.257627 (E_RNA) where: Base-Base interactions energy: -2119.167 where: short stacking energy: -893.766 Base-Backbone interact. energy: -1.352 local terms energy: -897.739283 where: bonds (distance) C4'-P energy: -173.970 bonds (distance) P-C4' energy: -176.164 flat angles C4'-P-C4' energy: -199.131 flat angles P-C4'-P energy: -111.423 tors. eta vs tors. theta energy: -237.050 Dist. restrs. and SS energy: 0.245 (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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2903.564578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.564578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.068323 (E_RNA) where: Base-Base interactions energy: -2026.752 where: short stacking energy: -881.442 Base-Backbone interact. energy: -4.788 local terms energy: -872.528366 where: bonds (distance) C4'-P energy: -145.212 bonds (distance) P-C4' energy: -148.880 flat angles C4'-P-C4' energy: -191.373 flat angles P-C4'-P energy: -132.330 tors. eta vs tors. theta energy: -254.733 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2808.118511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.118511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.850935 (E_RNA) where: Base-Base interactions energy: -1943.640 where: short stacking energy: -844.568 Base-Backbone interact. energy: -2.781 local terms energy: -862.429852 where: bonds (distance) C4'-P energy: -148.934 bonds (distance) P-C4' energy: -169.361 flat angles C4'-P-C4' energy: -187.076 flat angles P-C4'-P energy: -119.331 tors. eta vs tors. theta energy: -237.728 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2764.669475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.669475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.927250 (E_RNA) where: Base-Base interactions energy: -1930.035 where: short stacking energy: -825.112 Base-Backbone interact. energy: -2.571 local terms energy: -832.321416 where: bonds (distance) C4'-P energy: -137.929 bonds (distance) P-C4' energy: -169.337 flat angles C4'-P-C4' energy: -175.741 flat angles P-C4'-P energy: -118.907 tors. eta vs tors. theta energy: -230.408 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2553.625307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.625307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.368924 (E_RNA) where: Base-Base interactions energy: -1736.734 where: short stacking energy: -775.453 Base-Backbone interact. energy: -4.840 local terms energy: -812.795826 where: bonds (distance) C4'-P energy: -144.513 bonds (distance) P-C4' energy: -151.098 flat angles C4'-P-C4' energy: -185.923 flat angles P-C4'-P energy: -108.021 tors. eta vs tors. theta energy: -223.241 Dist. restrs. and SS energy: 0.744 (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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2476.881469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.881469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.167316 (E_RNA) where: Base-Base interactions energy: -1700.758 where: short stacking energy: -715.373 Base-Backbone interact. energy: -1.849 local terms energy: -774.559930 where: bonds (distance) C4'-P energy: -140.561 bonds (distance) P-C4' energy: -150.137 flat angles C4'-P-C4' energy: -171.244 flat angles P-C4'-P energy: -107.966 tors. eta vs tors. theta energy: -204.652 Dist. restrs. and SS energy: 0.286 (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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2121.227202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.227202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.871415 (E_RNA) where: Base-Base interactions energy: -1442.767 where: short stacking energy: -648.521 Base-Backbone interact. energy: -1.148 local terms energy: -677.956207 where: bonds (distance) C4'-P energy: -134.502 bonds (distance) P-C4' energy: -136.466 flat angles C4'-P-C4' energy: -147.788 flat angles P-C4'-P energy: -108.468 tors. eta vs tors. theta energy: -150.732 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1879.660211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.660211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.175343 (E_RNA) where: Base-Base interactions energy: -1225.086 where: short stacking energy: -542.690 Base-Backbone interact. energy: 1.148 local terms energy: -656.237314 where: bonds (distance) C4'-P energy: -131.031 bonds (distance) P-C4' energy: -144.173 flat angles C4'-P-C4' energy: -148.860 flat angles P-C4'-P energy: -114.714 tors. eta vs tors. theta energy: -117.458 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1702.215770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.215770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.412652 (E_RNA) where: Base-Base interactions energy: -1117.537 where: short stacking energy: -507.693 Base-Backbone interact. energy: 15.974 local terms energy: -601.850467 where: bonds (distance) C4'-P energy: -142.678 bonds (distance) P-C4' energy: -122.896 flat angles C4'-P-C4' energy: -145.838 flat angles P-C4'-P energy: -76.818 tors. eta vs tors. theta energy: -113.620 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1217.881583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.881583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.718555 (E_RNA) where: Base-Base interactions energy: -722.308 where: short stacking energy: -351.911 Base-Backbone interact. energy: 0.214 local terms energy: -496.624754 where: bonds (distance) C4'-P energy: -138.842 bonds (distance) P-C4' energy: -129.164 flat angles C4'-P-C4' energy: -107.184 flat angles P-C4'-P energy: -71.560 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -3037.914165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.914165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.481516 (E_RNA) where: Base-Base interactions energy: -2151.468 where: short stacking energy: -912.813 Base-Backbone interact. energy: -1.491 local terms energy: -885.522304 where: bonds (distance) C4'-P energy: -159.663 bonds (distance) P-C4' energy: -165.823 flat angles C4'-P-C4' energy: -175.768 flat angles P-C4'-P energy: -135.074 tors. eta vs tors. theta energy: -249.195 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2895.458356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.458356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.158231 (E_RNA) where: Base-Base interactions energy: -2001.230 where: short stacking energy: -864.976 Base-Backbone interact. energy: 0.546 local terms energy: -895.474429 where: bonds (distance) C4'-P energy: -158.665 bonds (distance) P-C4' energy: -160.199 flat angles C4'-P-C4' energy: -194.839 flat angles P-C4'-P energy: -122.481 tors. eta vs tors. theta energy: -259.290 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2788.458546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.458546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.056205 (E_RNA) where: Base-Base interactions energy: -1944.310 where: short stacking energy: -839.274 Base-Backbone interact. energy: 0.494 local terms energy: -845.240248 where: bonds (distance) C4'-P energy: -162.305 bonds (distance) P-C4' energy: -153.930 flat angles C4'-P-C4' energy: -173.783 flat angles P-C4'-P energy: -128.927 tors. eta vs tors. theta energy: -226.295 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2748.461022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.461022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.141014 (E_RNA) where: Base-Base interactions energy: -1958.873 where: short stacking energy: -818.643 Base-Backbone interact. energy: 1.865 local terms energy: -792.132626 where: bonds (distance) C4'-P energy: -145.405 bonds (distance) P-C4' energy: -150.173 flat angles C4'-P-C4' energy: -169.031 flat angles P-C4'-P energy: -113.362 tors. eta vs tors. theta energy: -214.161 Dist. restrs. and SS energy: 0.680 (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: 449 Temperature: 1.100000 Total energy: -2621.480129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.480129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.663980 (E_RNA) where: Base-Base interactions energy: -1810.293 where: short stacking energy: -775.631 Base-Backbone interact. energy: -2.383 local terms energy: -809.987699 where: bonds (distance) C4'-P energy: -132.009 bonds (distance) P-C4' energy: -153.858 flat angles C4'-P-C4' energy: -179.148 flat angles P-C4'-P energy: -112.639 tors. eta vs tors. theta energy: -232.334 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2459.568901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.568901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.879602 (E_RNA) where: Base-Base interactions energy: -1693.642 where: short stacking energy: -738.303 Base-Backbone interact. energy: -1.409 local terms energy: -764.828487 where: bonds (distance) C4'-P energy: -108.391 bonds (distance) P-C4' energy: -161.624 flat angles C4'-P-C4' energy: -180.349 flat angles P-C4'-P energy: -107.946 tors. eta vs tors. theta energy: -206.518 Dist. restrs. and SS energy: 0.311 (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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2153.098072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.098072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.924444 (E_RNA) where: Base-Base interactions energy: -1446.761 where: short stacking energy: -674.071 Base-Backbone interact. energy: -5.765 local terms energy: -701.398007 where: bonds (distance) C4'-P energy: -148.958 bonds (distance) P-C4' energy: -145.908 flat angles C4'-P-C4' energy: -151.058 flat angles P-C4'-P energy: -85.760 tors. eta vs tors. theta energy: -169.714 Dist. restrs. and SS energy: 0.826 (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: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1878.946746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.946746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.755243 (E_RNA) where: Base-Base interactions energy: -1263.214 where: short stacking energy: -577.159 Base-Backbone interact. energy: 1.501 local terms energy: -618.041942 where: bonds (distance) C4'-P energy: -115.679 bonds (distance) P-C4' energy: -149.965 flat angles C4'-P-C4' energy: -146.182 flat angles P-C4'-P energy: -85.044 tors. eta vs tors. theta energy: -121.172 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1849.838700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.838700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.897865 (E_RNA) where: Base-Base interactions energy: -1231.291 where: short stacking energy: -564.335 Base-Backbone interact. energy: -1.431 local terms energy: -618.175602 where: bonds (distance) C4'-P energy: -120.112 bonds (distance) P-C4' energy: -140.196 flat angles C4'-P-C4' energy: -157.747 flat angles P-C4'-P energy: -83.116 tors. eta vs tors. theta energy: -117.005 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1227.089254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.089254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.503248 (E_RNA) where: Base-Base interactions energy: -707.320 where: short stacking energy: -324.698 Base-Backbone interact. energy: -0.220 local terms energy: -519.963081 where: bonds (distance) C4'-P energy: -130.777 bonds (distance) P-C4' energy: -147.674 flat angles C4'-P-C4' energy: -123.692 flat angles P-C4'-P energy: -82.754 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.414 (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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -3045.693822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.693822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.130903 (E_RNA) where: Base-Base interactions energy: -2137.896 where: short stacking energy: -913.244 Base-Backbone interact. energy: -5.028 local terms energy: -903.207017 where: bonds (distance) C4'-P energy: -163.064 bonds (distance) P-C4' energy: -161.461 flat angles C4'-P-C4' energy: -191.341 flat angles P-C4'-P energy: -131.217 tors. eta vs tors. theta energy: -256.123 Dist. restrs. and SS energy: 0.437 (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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2912.567707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.567707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.964332 (E_RNA) where: Base-Base interactions energy: -2015.468 where: short stacking energy: -867.343 Base-Backbone interact. energy: -1.656 local terms energy: -895.841038 where: bonds (distance) C4'-P energy: -168.270 bonds (distance) P-C4' energy: -157.647 flat angles C4'-P-C4' energy: -187.097 flat angles P-C4'-P energy: -129.265 tors. eta vs tors. theta energy: -253.563 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2803.516581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.516581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.909843 (E_RNA) where: Base-Base interactions energy: -1914.509 where: short stacking energy: -824.046 Base-Backbone interact. energy: -4.263 local terms energy: -885.137827 where: bonds (distance) C4'-P energy: -159.280 bonds (distance) P-C4' energy: -172.579 flat angles C4'-P-C4' energy: -185.348 flat angles P-C4'-P energy: -125.439 tors. eta vs tors. theta energy: -242.492 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2753.094555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.094555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.054238 (E_RNA) where: Base-Base interactions energy: -1929.480 where: short stacking energy: -827.879 Base-Backbone interact. energy: -3.959 local terms energy: -820.615614 where: bonds (distance) C4'-P energy: -142.514 bonds (distance) P-C4' energy: -146.179 flat angles C4'-P-C4' energy: -174.885 flat angles P-C4'-P energy: -120.460 tors. eta vs tors. theta energy: -236.579 Dist. restrs. and SS energy: 0.960 (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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2645.292391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.292391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.170583 (E_RNA) where: Base-Base interactions energy: -1847.151 where: short stacking energy: -780.107 Base-Backbone interact. energy: -5.758 local terms energy: -793.261308 where: bonds (distance) C4'-P energy: -148.398 bonds (distance) P-C4' energy: -151.634 flat angles C4'-P-C4' energy: -176.204 flat angles P-C4'-P energy: -95.242 tors. eta vs tors. theta energy: -221.784 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2428.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.198444 (E_RNA) where: Base-Base interactions energy: -1683.188 where: short stacking energy: -705.442 Base-Backbone interact. energy: -2.654 local terms energy: -743.356788 where: bonds (distance) C4'-P energy: -137.646 bonds (distance) P-C4' energy: -140.084 flat angles C4'-P-C4' energy: -176.535 flat angles P-C4'-P energy: -104.594 tors. eta vs tors. theta energy: -184.498 Dist. restrs. and SS energy: 0.238 (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: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2115.441644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.441644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.025983 (E_RNA) where: Base-Base interactions energy: -1427.532 where: short stacking energy: -608.786 Base-Backbone interact. energy: 8.501 local terms energy: -698.994674 where: bonds (distance) C4'-P energy: -154.117 bonds (distance) P-C4' energy: -143.576 flat angles C4'-P-C4' energy: -163.597 flat angles P-C4'-P energy: -83.107 tors. eta vs tors. theta energy: -154.598 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1848.080538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.080538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.934786 (E_RNA) where: Base-Base interactions energy: -1223.036 where: short stacking energy: -555.037 Base-Backbone interact. energy: -2.697 local terms energy: -623.200917 where: bonds (distance) C4'-P energy: -121.710 bonds (distance) P-C4' energy: -132.534 flat angles C4'-P-C4' energy: -155.203 flat angles P-C4'-P energy: -102.089 tors. eta vs tors. theta energy: -111.665 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1753.218759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.218759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.180166 (E_RNA) where: Base-Base interactions energy: -1144.217 where: short stacking energy: -505.252 Base-Backbone interact. energy: -1.195 local terms energy: -608.767533 where: bonds (distance) C4'-P energy: -130.310 bonds (distance) P-C4' energy: -133.375 flat angles C4'-P-C4' energy: -151.310 flat angles P-C4'-P energy: -80.673 tors. eta vs tors. theta energy: -113.100 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1239.643557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.643557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.392038 (E_RNA) where: Base-Base interactions energy: -733.840 where: short stacking energy: -355.400 Base-Backbone interact. energy: 3.750 local terms energy: -510.302000 where: bonds (distance) C4'-P energy: -127.951 bonds (distance) P-C4' energy: -137.828 flat angles C4'-P-C4' energy: -129.314 flat angles P-C4'-P energy: -63.105 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.748 (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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -3089.460190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.460190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.833557 (E_RNA) where: Base-Base interactions energy: -2197.464 where: short stacking energy: -919.426 Base-Backbone interact. energy: -1.641 local terms energy: -890.728266 where: bonds (distance) C4'-P energy: -148.807 bonds (distance) P-C4' energy: -176.110 flat angles C4'-P-C4' energy: -178.421 flat angles P-C4'-P energy: -133.785 tors. eta vs tors. theta energy: -253.605 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2922.238713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.238713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.512179 (E_RNA) where: Base-Base interactions energy: -2037.511 where: short stacking energy: -884.343 Base-Backbone interact. energy: -4.805 local terms energy: -880.196282 where: bonds (distance) C4'-P energy: -152.931 bonds (distance) P-C4' energy: -162.628 flat angles C4'-P-C4' energy: -185.156 flat angles P-C4'-P energy: -121.122 tors. eta vs tors. theta energy: -258.358 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2779.746748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.746748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.012948 (E_RNA) where: Base-Base interactions energy: -1898.359 where: short stacking energy: -841.161 Base-Backbone interact. energy: -0.074 local terms energy: -881.579359 where: bonds (distance) C4'-P energy: -165.019 bonds (distance) P-C4' energy: -155.198 flat angles C4'-P-C4' energy: -184.736 flat angles P-C4'-P energy: -135.524 tors. eta vs tors. theta energy: -241.103 Dist. restrs. and SS energy: 0.266 (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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2770.121954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.121954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.905219 (E_RNA) where: Base-Base interactions energy: -1943.466 where: short stacking energy: -813.941 Base-Backbone interact. energy: -1.139 local terms energy: -826.300599 where: bonds (distance) C4'-P energy: -148.668 bonds (distance) P-C4' energy: -162.187 flat angles C4'-P-C4' energy: -168.448 flat angles P-C4'-P energy: -118.633 tors. eta vs tors. theta energy: -228.364 Dist. restrs. and SS energy: 0.783 (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: 451 Temperature: 1.100000 Total energy: -2639.375705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.375705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.454287 (E_RNA) where: Base-Base interactions energy: -1826.364 where: short stacking energy: -769.196 Base-Backbone interact. energy: -6.521 local terms energy: -807.568649 where: bonds (distance) C4'-P energy: -151.265 bonds (distance) P-C4' energy: -156.448 flat angles C4'-P-C4' energy: -172.695 flat angles P-C4'-P energy: -94.810 tors. eta vs tors. theta energy: -232.351 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2478.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.720430 (E_RNA) where: Base-Base interactions energy: -1712.402 where: short stacking energy: -761.741 Base-Backbone interact. energy: -2.118 local terms energy: -765.200280 where: bonds (distance) C4'-P energy: -132.293 bonds (distance) P-C4' energy: -143.429 flat angles C4'-P-C4' energy: -165.515 flat angles P-C4'-P energy: -103.022 tors. eta vs tors. theta energy: -220.942 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2118.284938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.284938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.510220 (E_RNA) where: Base-Base interactions energy: -1440.702 where: short stacking energy: -629.820 Base-Backbone interact. energy: 1.742 local terms energy: -681.550930 where: bonds (distance) C4'-P energy: -160.427 bonds (distance) P-C4' energy: -135.976 flat angles C4'-P-C4' energy: -144.486 flat angles P-C4'-P energy: -98.575 tors. eta vs tors. theta energy: -142.088 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1907.642667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.642667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.205107 (E_RNA) where: Base-Base interactions energy: -1268.696 where: short stacking energy: -573.174 Base-Backbone interact. energy: -4.320 local terms energy: -635.189536 where: bonds (distance) C4'-P energy: -107.859 bonds (distance) P-C4' energy: -126.846 flat angles C4'-P-C4' energy: -168.272 flat angles P-C4'-P energy: -89.508 tors. eta vs tors. theta energy: -142.706 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1717.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.649543 (E_RNA) where: Base-Base interactions energy: -1105.545 where: short stacking energy: -466.438 Base-Backbone interact. energy: 0.015 local terms energy: -613.119538 where: bonds (distance) C4'-P energy: -132.218 bonds (distance) P-C4' energy: -139.184 flat angles C4'-P-C4' energy: -141.891 flat angles P-C4'-P energy: -103.255 tors. eta vs tors. theta energy: -96.571 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1249.288667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.288667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.382868 (E_RNA) where: Base-Base interactions energy: -733.074 where: short stacking energy: -368.293 Base-Backbone interact. energy: -0.915 local terms energy: -516.394679 where: bonds (distance) C4'-P energy: -135.218 bonds (distance) P-C4' energy: -139.145 flat angles C4'-P-C4' energy: -140.140 flat angles P-C4'-P energy: -64.320 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -3053.200633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.200633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.932064 (E_RNA) where: Base-Base interactions energy: -2150.441 where: short stacking energy: -900.462 Base-Backbone interact. energy: -5.177 local terms energy: -898.314496 where: bonds (distance) C4'-P energy: -158.378 bonds (distance) P-C4' energy: -156.075 flat angles C4'-P-C4' energy: -198.808 flat angles P-C4'-P energy: -137.659 tors. eta vs tors. theta energy: -247.393 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2936.536523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.536523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.873754 (E_RNA) where: Base-Base interactions energy: -2019.705 where: short stacking energy: -871.364 Base-Backbone interact. energy: -4.669 local terms energy: -912.498881 where: bonds (distance) C4'-P energy: -163.777 bonds (distance) P-C4' energy: -180.337 flat angles C4'-P-C4' energy: -189.329 flat angles P-C4'-P energy: -122.930 tors. eta vs tors. theta energy: -256.126 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2796.980203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.980203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.340471 (E_RNA) where: Base-Base interactions energy: -1938.951 where: short stacking energy: -818.533 Base-Backbone interact. energy: -5.007 local terms energy: -853.381703 where: bonds (distance) C4'-P energy: -167.733 bonds (distance) P-C4' energy: -149.100 flat angles C4'-P-C4' energy: -185.926 flat angles P-C4'-P energy: -118.398 tors. eta vs tors. theta energy: -232.226 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2722.317696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.317696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.915955 (E_RNA) where: Base-Base interactions energy: -1894.374 where: short stacking energy: -782.567 Base-Backbone interact. energy: 6.125 local terms energy: -834.666948 where: bonds (distance) C4'-P energy: -155.018 bonds (distance) P-C4' energy: -173.563 flat angles C4'-P-C4' energy: -171.138 flat angles P-C4'-P energy: -109.989 tors. eta vs tors. theta energy: -224.959 Dist. restrs. and SS energy: 0.598 (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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2642.693465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.693465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.835642 (E_RNA) where: Base-Base interactions energy: -1834.796 where: short stacking energy: -805.022 Base-Backbone interact. energy: -4.087 local terms energy: -804.953257 where: bonds (distance) C4'-P energy: -142.985 bonds (distance) P-C4' energy: -162.994 flat angles C4'-P-C4' energy: -161.387 flat angles P-C4'-P energy: -111.767 tors. eta vs tors. theta energy: -225.820 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2389.876511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.876511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.148994 (E_RNA) where: Base-Base interactions energy: -1636.607 where: short stacking energy: -715.664 Base-Backbone interact. energy: 1.740 local terms energy: -755.282482 where: bonds (distance) C4'-P energy: -123.127 bonds (distance) P-C4' energy: -155.330 flat angles C4'-P-C4' energy: -167.810 flat angles P-C4'-P energy: -118.213 tors. eta vs tors. theta energy: -190.802 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2173.880921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.880921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.097238 (E_RNA) where: Base-Base interactions energy: -1446.389 where: short stacking energy: -662.915 Base-Backbone interact. energy: -0.347 local terms energy: -727.360609 where: bonds (distance) C4'-P energy: -131.740 bonds (distance) P-C4' energy: -166.904 flat angles C4'-P-C4' energy: -161.815 flat angles P-C4'-P energy: -94.726 tors. eta vs tors. theta energy: -172.176 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1876.528150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.528150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.264327 (E_RNA) where: Base-Base interactions energy: -1248.391 where: short stacking energy: -555.702 Base-Backbone interact. energy: 0.845 local terms energy: -629.718820 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -141.171 flat angles C4'-P-C4' energy: -152.281 flat angles P-C4'-P energy: -77.028 tors. eta vs tors. theta energy: -128.036 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1760.879732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.879732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.601248 (E_RNA) where: Base-Base interactions energy: -1156.139 where: short stacking energy: -519.264 Base-Backbone interact. energy: 5.494 local terms energy: -610.956676 where: bonds (distance) C4'-P energy: -115.282 bonds (distance) P-C4' energy: -147.311 flat angles C4'-P-C4' energy: -153.624 flat angles P-C4'-P energy: -77.862 tors. eta vs tors. theta energy: -116.877 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1263.024836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.024836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.592527 (E_RNA) where: Base-Base interactions energy: -759.458 where: short stacking energy: -369.073 Base-Backbone interact. energy: 2.124 local terms energy: -506.258097 where: bonds (distance) C4'-P energy: -106.731 bonds (distance) P-C4' energy: -153.248 flat angles C4'-P-C4' energy: -121.026 flat angles P-C4'-P energy: -83.904 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -3072.262037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.262037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3072.763624 (E_RNA) where: Base-Base interactions energy: -2161.034 where: short stacking energy: -915.953 Base-Backbone interact. energy: -1.831 local terms energy: -909.898603 where: bonds (distance) C4'-P energy: -164.828 bonds (distance) P-C4' energy: -175.296 flat angles C4'-P-C4' energy: -187.875 flat angles P-C4'-P energy: -136.322 tors. eta vs tors. theta energy: -245.577 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2936.470394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.470394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.978344 (E_RNA) where: Base-Base interactions energy: -2049.190 where: short stacking energy: -897.729 Base-Backbone interact. energy: -1.674 local terms energy: -886.113813 where: bonds (distance) C4'-P energy: -151.553 bonds (distance) P-C4' energy: -152.351 flat angles C4'-P-C4' energy: -195.687 flat angles P-C4'-P energy: -127.476 tors. eta vs tors. theta energy: -259.047 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2818.251629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.251629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.937692 (E_RNA) where: Base-Base interactions energy: -1985.818 where: short stacking energy: -855.703 Base-Backbone interact. energy: -6.230 local terms energy: -826.889401 where: bonds (distance) C4'-P energy: -131.451 bonds (distance) P-C4' energy: -145.365 flat angles C4'-P-C4' energy: -189.730 flat angles P-C4'-P energy: -117.477 tors. eta vs tors. theta energy: -242.866 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2716.736030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.736030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.319186 (E_RNA) where: Base-Base interactions energy: -1888.055 where: short stacking energy: -789.763 Base-Backbone interact. energy: -2.178 local terms energy: -827.085500 where: bonds (distance) C4'-P energy: -145.348 bonds (distance) P-C4' energy: -155.298 flat angles C4'-P-C4' energy: -181.792 flat angles P-C4'-P energy: -119.486 tors. eta vs tors. theta energy: -225.161 Dist. restrs. and SS energy: 0.583 (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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2639.863267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.863267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.412940 (E_RNA) where: Base-Base interactions energy: -1834.511 where: short stacking energy: -765.713 Base-Backbone interact. energy: 2.412 local terms energy: -808.313927 where: bonds (distance) C4'-P energy: -138.835 bonds (distance) P-C4' energy: -154.353 flat angles C4'-P-C4' energy: -183.224 flat angles P-C4'-P energy: -109.700 tors. eta vs tors. theta energy: -222.202 Dist. restrs. and SS energy: 0.550 (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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2413.107371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.107371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.242604 (E_RNA) where: Base-Base interactions energy: -1669.674 where: short stacking energy: -709.188 Base-Backbone interact. energy: -3.444 local terms energy: -740.125033 where: bonds (distance) C4'-P energy: -156.454 bonds (distance) P-C4' energy: -142.429 flat angles C4'-P-C4' energy: -161.267 flat angles P-C4'-P energy: -99.342 tors. eta vs tors. theta energy: -180.633 Dist. restrs. and SS energy: 0.135 (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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2110.809718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.809718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.823833 (E_RNA) where: Base-Base interactions energy: -1452.741 where: short stacking energy: -634.534 Base-Backbone interact. energy: 2.522 local terms energy: -661.605067 where: bonds (distance) C4'-P energy: -140.986 bonds (distance) P-C4' energy: -145.483 flat angles C4'-P-C4' energy: -148.053 flat angles P-C4'-P energy: -84.595 tors. eta vs tors. theta energy: -142.489 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1938.237552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.237552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.114959 (E_RNA) where: Base-Base interactions energy: -1289.940 where: short stacking energy: -581.540 Base-Backbone interact. energy: -3.146 local terms energy: -646.029053 where: bonds (distance) C4'-P energy: -135.624 bonds (distance) P-C4' energy: -114.765 flat angles C4'-P-C4' energy: -150.059 flat angles P-C4'-P energy: -106.782 tors. eta vs tors. theta energy: -138.799 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1791.021665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.021665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.303719 (E_RNA) where: Base-Base interactions energy: -1167.652 where: short stacking energy: -530.846 Base-Backbone interact. energy: -3.250 local terms energy: -621.401816 where: bonds (distance) C4'-P energy: -127.580 bonds (distance) P-C4' energy: -144.602 flat angles C4'-P-C4' energy: -139.833 flat angles P-C4'-P energy: -92.723 tors. eta vs tors. theta energy: -116.664 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1247.664383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.664383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.090908 (E_RNA) where: Base-Base interactions energy: -770.516 where: short stacking energy: -382.342 Base-Backbone interact. energy: 9.968 local terms energy: -488.542863 where: bonds (distance) C4'-P energy: -104.565 bonds (distance) P-C4' energy: -135.177 flat angles C4'-P-C4' energy: -118.581 flat angles P-C4'-P energy: -89.132 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -3075.138545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.138545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.316600 (E_RNA) where: Base-Base interactions energy: -2185.879 where: short stacking energy: -920.096 Base-Backbone interact. energy: -2.956 local terms energy: -886.481712 where: bonds (distance) C4'-P energy: -162.987 bonds (distance) P-C4' energy: -158.292 flat angles C4'-P-C4' energy: -185.813 flat angles P-C4'-P energy: -128.430 tors. eta vs tors. theta energy: -250.959 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2939.045569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.045569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.515063 (E_RNA) where: Base-Base interactions energy: -2040.108 where: short stacking energy: -871.044 Base-Backbone interact. energy: 0.190 local terms energy: -899.596613 where: bonds (distance) C4'-P energy: -173.472 bonds (distance) P-C4' energy: -162.693 flat angles C4'-P-C4' energy: -173.349 flat angles P-C4'-P energy: -134.805 tors. eta vs tors. theta energy: -255.277 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2809.340852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.340852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.745621 (E_RNA) where: Base-Base interactions energy: -1971.467 where: short stacking energy: -837.852 Base-Backbone interact. energy: -3.776 local terms energy: -834.501701 where: bonds (distance) C4'-P energy: -148.353 bonds (distance) P-C4' energy: -159.837 flat angles C4'-P-C4' energy: -186.946 flat angles P-C4'-P energy: -114.742 tors. eta vs tors. theta energy: -224.624 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2755.342798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.805654 (E_RNA) where: Base-Base interactions energy: -1935.007 where: short stacking energy: -777.373 Base-Backbone interact. energy: -2.819 local terms energy: -817.978739 where: bonds (distance) C4'-P energy: -161.690 bonds (distance) P-C4' energy: -147.200 flat angles C4'-P-C4' energy: -187.727 flat angles P-C4'-P energy: -113.521 tors. eta vs tors. theta energy: -207.840 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2652.513296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.513296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.275651 (E_RNA) where: Base-Base interactions energy: -1865.396 where: short stacking energy: -804.013 Base-Backbone interact. energy: -3.830 local terms energy: -784.050029 where: bonds (distance) C4'-P energy: -150.084 bonds (distance) P-C4' energy: -130.385 flat angles C4'-P-C4' energy: -165.447 flat angles P-C4'-P energy: -109.654 tors. eta vs tors. theta energy: -228.481 Dist. restrs. and SS energy: 0.762 (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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2453.847639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.847639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.406884 (E_RNA) where: Base-Base interactions energy: -1675.306 where: short stacking energy: -722.074 Base-Backbone interact. energy: -2.903 local terms energy: -777.198185 where: bonds (distance) C4'-P energy: -133.941 bonds (distance) P-C4' energy: -159.820 flat angles C4'-P-C4' energy: -174.831 flat angles P-C4'-P energy: -109.157 tors. eta vs tors. theta energy: -199.449 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2114.868417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.868417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.643980 (E_RNA) where: Base-Base interactions energy: -1416.145 where: short stacking energy: -639.990 Base-Backbone interact. energy: 0.801 local terms energy: -701.299181 where: bonds (distance) C4'-P energy: -142.473 bonds (distance) P-C4' energy: -150.773 flat angles C4'-P-C4' energy: -160.982 flat angles P-C4'-P energy: -75.878 tors. eta vs tors. theta energy: -171.193 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1922.633502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.633502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.237286 (E_RNA) where: Base-Base interactions energy: -1262.624 where: short stacking energy: -565.974 Base-Backbone interact. energy: -2.795 local terms energy: -657.818016 where: bonds (distance) C4'-P energy: -148.355 bonds (distance) P-C4' energy: -138.072 flat angles C4'-P-C4' energy: -160.101 flat angles P-C4'-P energy: -81.982 tors. eta vs tors. theta energy: -129.308 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1744.731151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.648943 (E_RNA) where: Base-Base interactions energy: -1185.110 where: short stacking energy: -531.823 Base-Backbone interact. energy: 2.012 local terms energy: -562.550957 where: bonds (distance) C4'-P energy: -131.873 bonds (distance) P-C4' energy: -130.837 flat angles C4'-P-C4' energy: -110.249 flat angles P-C4'-P energy: -79.767 tors. eta vs tors. theta energy: -109.824 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1276.103657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.103657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.049036 (E_RNA) where: Base-Base interactions energy: -785.348 where: short stacking energy: -360.830 Base-Backbone interact. energy: 1.550 local terms energy: -493.250937 where: bonds (distance) C4'-P energy: -115.349 bonds (distance) P-C4' energy: -148.267 flat angles C4'-P-C4' energy: -115.515 flat angles P-C4'-P energy: -66.254 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -3087.348597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.348597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.530083 (E_RNA) where: Base-Base interactions energy: -2174.005 where: short stacking energy: -902.911 Base-Backbone interact. energy: 1.154 local terms energy: -914.679690 where: bonds (distance) C4'-P energy: -180.331 bonds (distance) P-C4' energy: -156.597 flat angles C4'-P-C4' energy: -193.516 flat angles P-C4'-P energy: -130.005 tors. eta vs tors. theta energy: -254.230 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2923.400124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.400124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.519024 (E_RNA) where: Base-Base interactions energy: -2030.896 where: short stacking energy: -879.195 Base-Backbone interact. energy: 0.392 local terms energy: -893.014518 where: bonds (distance) C4'-P energy: -164.090 bonds (distance) P-C4' energy: -155.457 flat angles C4'-P-C4' energy: -190.111 flat angles P-C4'-P energy: -129.688 tors. eta vs tors. theta energy: -253.669 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2799.906667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.906667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.182765 (E_RNA) where: Base-Base interactions energy: -1939.274 where: short stacking energy: -851.600 Base-Backbone interact. energy: -1.425 local terms energy: -859.483955 where: bonds (distance) C4'-P energy: -153.013 bonds (distance) P-C4' energy: -163.300 flat angles C4'-P-C4' energy: -181.846 flat angles P-C4'-P energy: -122.252 tors. eta vs tors. theta energy: -239.073 Dist. restrs. and SS energy: 0.276 (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: 455 Temperature: 1.050000 Total energy: -2724.046240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.046240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.913049 (E_RNA) where: Base-Base interactions energy: -1906.500 where: short stacking energy: -769.670 Base-Backbone interact. energy: -3.843 local terms energy: -814.569365 where: bonds (distance) C4'-P energy: -159.925 bonds (distance) P-C4' energy: -158.639 flat angles C4'-P-C4' energy: -185.515 flat angles P-C4'-P energy: -112.035 tors. eta vs tors. theta energy: -198.456 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2677.325563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.325563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.075225 (E_RNA) where: Base-Base interactions energy: -1864.728 where: short stacking energy: -805.952 Base-Backbone interact. energy: -1.886 local terms energy: -811.461018 where: bonds (distance) C4'-P energy: -145.049 bonds (distance) P-C4' energy: -155.346 flat angles C4'-P-C4' energy: -183.021 flat angles P-C4'-P energy: -97.071 tors. eta vs tors. theta energy: -230.974 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2452.769798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.769798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.024010 (E_RNA) where: Base-Base interactions energy: -1662.365 where: short stacking energy: -726.401 Base-Backbone interact. energy: -3.136 local terms energy: -788.523563 where: bonds (distance) C4'-P energy: -142.618 bonds (distance) P-C4' energy: -139.144 flat angles C4'-P-C4' energy: -168.347 flat angles P-C4'-P energy: -118.336 tors. eta vs tors. theta energy: -220.078 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2106.626934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.626934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.652323 (E_RNA) where: Base-Base interactions energy: -1407.856 where: short stacking energy: -642.013 Base-Backbone interact. energy: -2.702 local terms energy: -697.093829 where: bonds (distance) C4'-P energy: -126.515 bonds (distance) P-C4' energy: -148.406 flat angles C4'-P-C4' energy: -153.001 flat angles P-C4'-P energy: -102.410 tors. eta vs tors. theta energy: -166.762 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1954.878042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.878042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.880929 (E_RNA) where: Base-Base interactions energy: -1288.902 where: short stacking energy: -586.287 Base-Backbone interact. energy: -0.651 local terms energy: -666.328570 where: bonds (distance) C4'-P energy: -132.031 bonds (distance) P-C4' energy: -138.009 flat angles C4'-P-C4' energy: -161.783 flat angles P-C4'-P energy: -102.848 tors. eta vs tors. theta energy: -131.658 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1757.172233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.172233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.690476 (E_RNA) where: Base-Base interactions energy: -1184.785 where: short stacking energy: -506.993 Base-Backbone interact. energy: 1.395 local terms energy: -574.300549 where: bonds (distance) C4'-P energy: -134.109 bonds (distance) P-C4' energy: -136.706 flat angles C4'-P-C4' energy: -150.331 flat angles P-C4'-P energy: -69.892 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1246.530613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.530613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.611145 (E_RNA) where: Base-Base interactions energy: -769.424 where: short stacking energy: -374.861 Base-Backbone interact. energy: -1.259 local terms energy: -476.928005 where: bonds (distance) C4'-P energy: -117.297 bonds (distance) P-C4' energy: -133.189 flat angles C4'-P-C4' energy: -106.930 flat angles P-C4'-P energy: -64.573 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -3059.376677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.376677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.893625 (E_RNA) where: Base-Base interactions energy: -2147.118 where: short stacking energy: -924.898 Base-Backbone interact. energy: -3.603 local terms energy: -909.172016 where: bonds (distance) C4'-P energy: -169.698 bonds (distance) P-C4' energy: -178.848 flat angles C4'-P-C4' energy: -175.139 flat angles P-C4'-P energy: -133.446 tors. eta vs tors. theta energy: -252.041 Dist. restrs. and SS energy: 0.517 (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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2940.794403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.794403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.992317 (E_RNA) where: Base-Base interactions energy: -2029.871 where: short stacking energy: -863.907 Base-Backbone interact. energy: -2.763 local terms energy: -908.357683 where: bonds (distance) C4'-P energy: -162.527 bonds (distance) P-C4' energy: -170.711 flat angles C4'-P-C4' energy: -191.320 flat angles P-C4'-P energy: -130.418 tors. eta vs tors. theta energy: -253.381 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2764.901625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.901625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.446412 (E_RNA) where: Base-Base interactions energy: -1924.304 where: short stacking energy: -857.551 Base-Backbone interact. energy: -4.105 local terms energy: -837.036909 where: bonds (distance) C4'-P energy: -144.941 bonds (distance) P-C4' energy: -146.201 flat angles C4'-P-C4' energy: -190.341 flat angles P-C4'-P energy: -121.891 tors. eta vs tors. theta energy: -233.662 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2740.631301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.631301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.294888 (E_RNA) where: Base-Base interactions energy: -1958.839 where: short stacking energy: -783.784 Base-Backbone interact. energy: 2.869 local terms energy: -785.325074 where: bonds (distance) C4'-P energy: -140.881 bonds (distance) P-C4' energy: -147.790 flat angles C4'-P-C4' energy: -180.267 flat angles P-C4'-P energy: -107.056 tors. eta vs tors. theta energy: -209.331 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2591.294552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.294552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.775224 (E_RNA) where: Base-Base interactions energy: -1819.489 where: short stacking energy: -774.728 Base-Backbone interact. energy: -3.615 local terms energy: -769.671230 where: bonds (distance) C4'-P energy: -145.050 bonds (distance) P-C4' energy: -127.742 flat angles C4'-P-C4' energy: -169.337 flat angles P-C4'-P energy: -99.207 tors. eta vs tors. theta energy: -228.336 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2529.727293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.727293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.117777 (E_RNA) where: Base-Base interactions energy: -1752.309 where: short stacking energy: -746.509 Base-Backbone interact. energy: -2.447 local terms energy: -775.362443 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -146.538 flat angles C4'-P-C4' energy: -153.255 flat angles P-C4'-P energy: -119.808 tors. eta vs tors. theta energy: -222.424 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2104.897736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.559548 (E_RNA) where: Base-Base interactions energy: -1391.310 where: short stacking energy: -606.972 Base-Backbone interact. energy: -2.142 local terms energy: -712.106911 where: bonds (distance) C4'-P energy: -152.853 bonds (distance) P-C4' energy: -153.553 flat angles C4'-P-C4' energy: -167.718 flat angles P-C4'-P energy: -89.291 tors. eta vs tors. theta energy: -148.693 Dist. restrs. and SS energy: 0.662 (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: 456 Temperature: 1.250000 Total energy: -1877.799510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.799510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.533986 (E_RNA) where: Base-Base interactions energy: -1241.988 where: short stacking energy: -547.486 Base-Backbone interact. energy: -4.873 local terms energy: -631.672990 where: bonds (distance) C4'-P energy: -136.524 bonds (distance) P-C4' energy: -156.328 flat angles C4'-P-C4' energy: -124.637 flat angles P-C4'-P energy: -81.155 tors. eta vs tors. theta energy: -133.030 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1714.719470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.719470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.229748 (E_RNA) where: Base-Base interactions energy: -1145.636 where: short stacking energy: -503.453 Base-Backbone interact. energy: 3.825 local terms energy: -574.419150 where: bonds (distance) C4'-P energy: -126.244 bonds (distance) P-C4' energy: -131.204 flat angles C4'-P-C4' energy: -142.189 flat angles P-C4'-P energy: -90.333 tors. eta vs tors. theta energy: -84.449 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1185.844431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.844431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.388986 (E_RNA) where: Base-Base interactions energy: -729.189 where: short stacking energy: -357.714 Base-Backbone interact. energy: 0.268 local terms energy: -458.468238 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -139.069 flat angles C4'-P-C4' energy: -117.426 flat angles P-C4'-P energy: -54.485 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -3065.807256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.807256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.890567 (E_RNA) where: Base-Base interactions energy: -2145.191 where: short stacking energy: -908.243 Base-Backbone interact. energy: -2.220 local terms energy: -918.479435 where: bonds (distance) C4'-P energy: -150.124 bonds (distance) P-C4' energy: -178.587 flat angles C4'-P-C4' energy: -202.840 flat angles P-C4'-P energy: -132.204 tors. eta vs tors. theta energy: -254.725 Dist. restrs. and SS energy: 0.083 (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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2919.297952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.297952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.506370 (E_RNA) where: Base-Base interactions energy: -2032.402 where: short stacking energy: -853.200 Base-Backbone interact. energy: -1.407 local terms energy: -885.697437 where: bonds (distance) C4'-P energy: -167.784 bonds (distance) P-C4' energy: -157.774 flat angles C4'-P-C4' energy: -178.266 flat angles P-C4'-P energy: -130.175 tors. eta vs tors. theta energy: -251.699 Dist. restrs. and SS energy: 0.208 (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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2722.753747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.753747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.044269 (E_RNA) where: Base-Base interactions energy: -1909.995 where: short stacking energy: -820.031 Base-Backbone interact. energy: -1.371 local terms energy: -811.678747 where: bonds (distance) C4'-P energy: -149.377 bonds (distance) P-C4' energy: -155.587 flat angles C4'-P-C4' energy: -186.719 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -225.175 Dist. restrs. and SS energy: 0.291 (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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2684.771317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.771317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.318135 (E_RNA) where: Base-Base interactions energy: -1911.095 where: short stacking energy: -764.053 Base-Backbone interact. energy: -3.850 local terms energy: -770.373868 where: bonds (distance) C4'-P energy: -152.195 bonds (distance) P-C4' energy: -144.919 flat angles C4'-P-C4' energy: -164.682 flat angles P-C4'-P energy: -107.817 tors. eta vs tors. theta energy: -200.760 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2646.772119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.772119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.819480 (E_RNA) where: Base-Base interactions energy: -1861.148 where: short stacking energy: -777.807 Base-Backbone interact. energy: -3.560 local terms energy: -783.111920 where: bonds (distance) C4'-P energy: -148.289 bonds (distance) P-C4' energy: -125.038 flat angles C4'-P-C4' energy: -166.794 flat angles P-C4'-P energy: -123.439 tors. eta vs tors. theta energy: -219.553 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2558.615501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.615501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.445875 (E_RNA) where: Base-Base interactions energy: -1777.147 where: short stacking energy: -770.971 Base-Backbone interact. energy: -3.916 local terms energy: -778.382741 where: bonds (distance) C4'-P energy: -136.682 bonds (distance) P-C4' energy: -134.807 flat angles C4'-P-C4' energy: -180.143 flat angles P-C4'-P energy: -107.007 tors. eta vs tors. theta energy: -219.744 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2146.158828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.158828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.265573 (E_RNA) where: Base-Base interactions energy: -1423.199 where: short stacking energy: -630.532 Base-Backbone interact. energy: -2.699 local terms energy: -723.368232 where: bonds (distance) C4'-P energy: -136.742 bonds (distance) P-C4' energy: -149.806 flat angles C4'-P-C4' energy: -162.924 flat angles P-C4'-P energy: -113.269 tors. eta vs tors. theta energy: -160.628 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1894.812506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.812506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.410935 (E_RNA) where: Base-Base interactions energy: -1286.757 where: short stacking energy: -587.010 Base-Backbone interact. energy: -2.662 local terms energy: -605.991700 where: bonds (distance) C4'-P energy: -118.667 bonds (distance) P-C4' energy: -133.792 flat angles C4'-P-C4' energy: -141.630 flat angles P-C4'-P energy: -93.693 tors. eta vs tors. theta energy: -118.210 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1750.861593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.861593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.752311 (E_RNA) where: Base-Base interactions energy: -1163.955 where: short stacking energy: -511.182 Base-Backbone interact. energy: -0.600 local terms energy: -587.198055 where: bonds (distance) C4'-P energy: -133.864 bonds (distance) P-C4' energy: -136.455 flat angles C4'-P-C4' energy: -135.577 flat angles P-C4'-P energy: -78.973 tors. eta vs tors. theta energy: -102.329 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1293.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.610504 (E_RNA) where: Base-Base interactions energy: -780.596 where: short stacking energy: -384.060 Base-Backbone interact. energy: 2.972 local terms energy: -516.986445 where: bonds (distance) C4'-P energy: -136.647 bonds (distance) P-C4' energy: -140.346 flat angles C4'-P-C4' energy: -127.419 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -3019.190524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.190524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.651991 (E_RNA) where: Base-Base interactions energy: -2153.442 where: short stacking energy: -903.450 Base-Backbone interact. energy: -0.801 local terms energy: -865.408496 where: bonds (distance) C4'-P energy: -170.366 bonds (distance) P-C4' energy: -150.485 flat angles C4'-P-C4' energy: -167.575 flat angles P-C4'-P energy: -137.512 tors. eta vs tors. theta energy: -239.472 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2923.811066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.811066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.756537 (E_RNA) where: Base-Base interactions energy: -2025.881 where: short stacking energy: -891.738 Base-Backbone interact. energy: -2.421 local terms energy: -896.453578 where: bonds (distance) C4'-P energy: -169.003 bonds (distance) P-C4' energy: -159.207 flat angles C4'-P-C4' energy: -191.215 flat angles P-C4'-P energy: -120.195 tors. eta vs tors. theta energy: -256.834 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2762.539449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.539449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.100739 (E_RNA) where: Base-Base interactions energy: -1929.155 where: short stacking energy: -831.662 Base-Backbone interact. energy: 0.664 local terms energy: -834.610365 where: bonds (distance) C4'-P energy: -150.965 bonds (distance) P-C4' energy: -148.745 flat angles C4'-P-C4' energy: -184.948 flat angles P-C4'-P energy: -125.163 tors. eta vs tors. theta energy: -224.790 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2745.899312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.899312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.332716 (E_RNA) where: Base-Base interactions energy: -1948.009 where: short stacking energy: -797.613 Base-Backbone interact. energy: -3.490 local terms energy: -794.833854 where: bonds (distance) C4'-P energy: -146.597 bonds (distance) P-C4' energy: -157.915 flat angles C4'-P-C4' energy: -171.973 flat angles P-C4'-P energy: -112.541 tors. eta vs tors. theta energy: -205.808 Dist. restrs. and SS energy: 0.433 (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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2597.245811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.245811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.813714 (E_RNA) where: Base-Base interactions energy: -1791.913 where: short stacking energy: -768.469 Base-Backbone interact. energy: 0.014 local terms energy: -805.914328 where: bonds (distance) C4'-P energy: -141.524 bonds (distance) P-C4' energy: -150.859 flat angles C4'-P-C4' energy: -170.150 flat angles P-C4'-P energy: -99.330 tors. eta vs tors. theta energy: -244.050 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2515.084342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.084342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.843131 (E_RNA) where: Base-Base interactions energy: -1750.448 where: short stacking energy: -767.755 Base-Backbone interact. energy: -2.236 local terms energy: -763.158977 where: bonds (distance) C4'-P energy: -132.257 bonds (distance) P-C4' energy: -130.415 flat angles C4'-P-C4' energy: -167.380 flat angles P-C4'-P energy: -112.738 tors. eta vs tors. theta energy: -220.369 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2127.652392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.652392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.632868 (E_RNA) where: Base-Base interactions energy: -1455.170 where: short stacking energy: -648.737 Base-Backbone interact. energy: -2.725 local terms energy: -670.738523 where: bonds (distance) C4'-P energy: -127.513 bonds (distance) P-C4' energy: -149.489 flat angles C4'-P-C4' energy: -139.371 flat angles P-C4'-P energy: -96.786 tors. eta vs tors. theta energy: -157.580 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1895.327432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.327432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.484311 (E_RNA) where: Base-Base interactions energy: -1253.482 where: short stacking energy: -562.602 Base-Backbone interact. energy: -3.740 local terms energy: -639.262155 where: bonds (distance) C4'-P energy: -134.983 bonds (distance) P-C4' energy: -141.348 flat angles C4'-P-C4' energy: -140.556 flat angles P-C4'-P energy: -96.499 tors. eta vs tors. theta energy: -125.876 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1776.336491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.336491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.781646 (E_RNA) where: Base-Base interactions energy: -1194.051 where: short stacking energy: -518.612 Base-Backbone interact. energy: 2.417 local terms energy: -585.147806 where: bonds (distance) C4'-P energy: -122.936 bonds (distance) P-C4' energy: -136.534 flat angles C4'-P-C4' energy: -129.484 flat angles P-C4'-P energy: -96.724 tors. eta vs tors. theta energy: -99.471 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1305.306094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.306094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.500871 (E_RNA) where: Base-Base interactions energy: -798.840 where: short stacking energy: -379.850 Base-Backbone interact. energy: 2.740 local terms energy: -510.400728 where: bonds (distance) C4'-P energy: -110.545 bonds (distance) P-C4' energy: -132.874 flat angles C4'-P-C4' energy: -125.628 flat angles P-C4'-P energy: -85.961 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -3015.913812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.913812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.853891 (E_RNA) where: Base-Base interactions energy: -2134.563 where: short stacking energy: -890.484 Base-Backbone interact. energy: -3.938 local terms energy: -878.353166 where: bonds (distance) C4'-P energy: -152.372 bonds (distance) P-C4' energy: -166.938 flat angles C4'-P-C4' energy: -197.471 flat angles P-C4'-P energy: -118.370 tors. eta vs tors. theta energy: -243.202 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2916.165109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.165109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.709448 (E_RNA) where: Base-Base interactions energy: -2006.302 where: short stacking energy: -890.960 Base-Backbone interact. energy: -2.653 local terms energy: -907.754867 where: bonds (distance) C4'-P energy: -167.287 bonds (distance) P-C4' energy: -171.043 flat angles C4'-P-C4' energy: -188.742 flat angles P-C4'-P energy: -123.127 tors. eta vs tors. theta energy: -257.555 Dist. restrs. and SS energy: 0.544 (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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2773.479773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.479773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.020901 (E_RNA) where: Base-Base interactions energy: -1951.591 where: short stacking energy: -856.911 Base-Backbone interact. energy: -5.099 local terms energy: -817.330986 where: bonds (distance) C4'-P energy: -146.358 bonds (distance) P-C4' energy: -147.171 flat angles C4'-P-C4' energy: -176.826 flat angles P-C4'-P energy: -108.161 tors. eta vs tors. theta energy: -238.815 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2759.688950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.688950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.355407 (E_RNA) where: Base-Base interactions energy: -1936.856 where: short stacking energy: -804.935 Base-Backbone interact. energy: -6.664 local terms energy: -816.834632 where: bonds (distance) C4'-P energy: -154.769 bonds (distance) P-C4' energy: -163.714 flat angles C4'-P-C4' energy: -172.509 flat angles P-C4'-P energy: -103.120 tors. eta vs tors. theta energy: -222.723 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -2567.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.969166 (E_RNA) where: Base-Base interactions energy: -1819.257 where: short stacking energy: -781.646 Base-Backbone interact. energy: 3.462 local terms energy: -752.174236 where: bonds (distance) C4'-P energy: -115.695 bonds (distance) P-C4' energy: -148.337 flat angles C4'-P-C4' energy: -166.007 flat angles P-C4'-P energy: -105.814 tors. eta vs tors. theta energy: -216.321 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2527.246304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.246304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.332894 (E_RNA) where: Base-Base interactions energy: -1772.603 where: short stacking energy: -758.617 Base-Backbone interact. energy: -2.861 local terms energy: -752.868770 where: bonds (distance) C4'-P energy: -132.804 bonds (distance) P-C4' energy: -134.976 flat angles C4'-P-C4' energy: -166.805 flat angles P-C4'-P energy: -96.316 tors. eta vs tors. theta energy: -221.967 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2112.145130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.145130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.986687 (E_RNA) where: Base-Base interactions energy: -1449.820 where: short stacking energy: -637.942 Base-Backbone interact. energy: -0.719 local terms energy: -663.447669 where: bonds (distance) C4'-P energy: -110.277 bonds (distance) P-C4' energy: -124.312 flat angles C4'-P-C4' energy: -154.839 flat angles P-C4'-P energy: -117.475 tors. eta vs tors. theta energy: -156.544 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1834.990227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.990227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.902920 (E_RNA) where: Base-Base interactions energy: -1224.272 where: short stacking energy: -536.081 Base-Backbone interact. energy: -0.268 local terms energy: -611.363457 where: bonds (distance) C4'-P energy: -134.121 bonds (distance) P-C4' energy: -129.062 flat angles C4'-P-C4' energy: -134.591 flat angles P-C4'-P energy: -91.549 tors. eta vs tors. theta energy: -122.040 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1782.193031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.193031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.045602 (E_RNA) where: Base-Base interactions energy: -1221.103 where: short stacking energy: -535.447 Base-Backbone interact. energy: 0.391 local terms energy: -562.333401 where: bonds (distance) C4'-P energy: -131.804 bonds (distance) P-C4' energy: -117.119 flat angles C4'-P-C4' energy: -153.766 flat angles P-C4'-P energy: -75.157 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1256.685856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.685856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.280818 (E_RNA) where: Base-Base interactions energy: -770.892 where: short stacking energy: -388.871 Base-Backbone interact. energy: 2.123 local terms energy: -489.512070 where: bonds (distance) C4'-P energy: -142.113 bonds (distance) P-C4' energy: -111.762 flat angles C4'-P-C4' energy: -116.769 flat angles P-C4'-P energy: -68.592 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -3003.047037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.047037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.575775 (E_RNA) where: Base-Base interactions energy: -2132.886 where: short stacking energy: -896.225 Base-Backbone interact. energy: -1.540 local terms energy: -869.149763 where: bonds (distance) C4'-P energy: -158.844 bonds (distance) P-C4' energy: -174.518 flat angles C4'-P-C4' energy: -180.407 flat angles P-C4'-P energy: -117.416 tors. eta vs tors. theta energy: -237.965 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2927.368629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.368629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.880948 (E_RNA) where: Base-Base interactions energy: -2023.619 where: short stacking energy: -870.877 Base-Backbone interact. energy: -0.847 local terms energy: -903.415439 where: bonds (distance) C4'-P energy: -168.091 bonds (distance) P-C4' energy: -168.245 flat angles C4'-P-C4' energy: -183.586 flat angles P-C4'-P energy: -137.452 tors. eta vs tors. theta energy: -246.043 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2891.997377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.997377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.458139 (E_RNA) where: Base-Base interactions energy: -2049.935 where: short stacking energy: -859.817 Base-Backbone interact. energy: -3.674 local terms energy: -838.849518 where: bonds (distance) C4'-P energy: -141.258 bonds (distance) P-C4' energy: -152.684 flat angles C4'-P-C4' energy: -189.101 flat angles P-C4'-P energy: -128.635 tors. eta vs tors. theta energy: -227.172 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2722.000005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.000005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.115646 (E_RNA) where: Base-Base interactions energy: -1906.213 where: short stacking energy: -826.588 Base-Backbone interact. energy: -3.929 local terms energy: -811.973044 where: bonds (distance) C4'-P energy: -134.929 bonds (distance) P-C4' energy: -139.308 flat angles C4'-P-C4' energy: -186.022 flat angles P-C4'-P energy: -122.267 tors. eta vs tors. theta energy: -229.448 Dist. restrs. and SS energy: 0.116 (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: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2653.405671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.405671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.701221 (E_RNA) where: Base-Base interactions energy: -1855.622 where: short stacking energy: -799.197 Base-Backbone interact. energy: -1.944 local terms energy: -796.134699 where: bonds (distance) C4'-P energy: -150.449 bonds (distance) P-C4' energy: -136.299 flat angles C4'-P-C4' energy: -178.845 flat angles P-C4'-P energy: -106.764 tors. eta vs tors. theta energy: -223.778 Dist. restrs. and SS energy: 0.296 (S_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: 460 Temperature: 1.150000 Total energy: -2466.234095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.234095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.613810 (E_RNA) where: Base-Base interactions energy: -1719.508 where: short stacking energy: -726.037 Base-Backbone interact. energy: -2.207 local terms energy: -744.898831 where: bonds (distance) C4'-P energy: -127.033 bonds (distance) P-C4' energy: -142.907 flat angles C4'-P-C4' energy: -154.598 flat angles P-C4'-P energy: -118.658 tors. eta vs tors. theta energy: -201.704 Dist. restrs. and SS energy: 0.380 (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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2137.910187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.910187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.891353 (E_RNA) where: Base-Base interactions energy: -1439.332 where: short stacking energy: -620.544 Base-Backbone interact. energy: 2.791 local terms energy: -702.350180 where: bonds (distance) C4'-P energy: -138.773 bonds (distance) P-C4' energy: -138.835 flat angles C4'-P-C4' energy: -159.578 flat angles P-C4'-P energy: -112.630 tors. eta vs tors. theta energy: -152.535 Dist. restrs. and SS energy: 0.981 (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: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1882.240329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.240329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.553940 (E_RNA) where: Base-Base interactions energy: -1274.062 where: short stacking energy: -542.629 Base-Backbone interact. energy: 0.489 local terms energy: -608.980935 where: bonds (distance) C4'-P energy: -131.689 bonds (distance) P-C4' energy: -147.128 flat angles C4'-P-C4' energy: -156.322 flat angles P-C4'-P energy: -77.689 tors. eta vs tors. theta energy: -96.152 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1792.896837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.896837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.453711 (E_RNA) where: Base-Base interactions energy: -1220.301 where: short stacking energy: -546.175 Base-Backbone interact. energy: -0.121 local terms energy: -573.031308 where: bonds (distance) C4'-P energy: -142.355 bonds (distance) P-C4' energy: -136.284 flat angles C4'-P-C4' energy: -111.635 flat angles P-C4'-P energy: -76.781 tors. eta vs tors. theta energy: -105.976 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1243.461938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.461938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.251592 (E_RNA) where: Base-Base interactions energy: -728.538 where: short stacking energy: -364.337 Base-Backbone interact. energy: 3.717 local terms energy: -520.429879 where: bonds (distance) C4'-P energy: -128.563 bonds (distance) P-C4' energy: -146.487 flat angles C4'-P-C4' energy: -130.847 flat angles P-C4'-P energy: -76.794 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -3005.101697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.101697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.781679 (E_RNA) where: Base-Base interactions energy: -2106.578 where: short stacking energy: -863.738 Base-Backbone interact. energy: -1.619 local terms energy: -897.585449 where: bonds (distance) C4'-P energy: -186.912 bonds (distance) P-C4' energy: -163.586 flat angles C4'-P-C4' energy: -188.628 flat angles P-C4'-P energy: -126.711 tors. eta vs tors. theta energy: -231.748 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2955.334713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.334713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.800644 (E_RNA) where: Base-Base interactions energy: -2051.116 where: short stacking energy: -888.929 Base-Backbone interact. energy: -0.431 local terms energy: -904.253274 where: bonds (distance) C4'-P energy: -152.590 bonds (distance) P-C4' energy: -172.839 flat angles C4'-P-C4' energy: -193.484 flat angles P-C4'-P energy: -137.500 tors. eta vs tors. theta energy: -247.841 Dist. restrs. and SS energy: 0.466 (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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2860.982393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.982393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.634317 (E_RNA) where: Base-Base interactions energy: -2008.964 where: short stacking energy: -858.751 Base-Backbone interact. energy: -3.437 local terms energy: -849.233449 where: bonds (distance) C4'-P energy: -142.223 bonds (distance) P-C4' energy: -168.109 flat angles C4'-P-C4' energy: -187.589 flat angles P-C4'-P energy: -115.921 tors. eta vs tors. theta energy: -235.393 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2723.334032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.334032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.602312 (E_RNA) where: Base-Base interactions energy: -1898.010 where: short stacking energy: -815.334 Base-Backbone interact. energy: -4.043 local terms energy: -821.549071 where: bonds (distance) C4'-P energy: -137.425 bonds (distance) P-C4' energy: -173.496 flat angles C4'-P-C4' energy: -171.936 flat angles P-C4'-P energy: -112.271 tors. eta vs tors. theta energy: -226.422 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2607.986568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.986568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.680715 (E_RNA) where: Base-Base interactions energy: -1822.536 where: short stacking energy: -798.598 Base-Backbone interact. energy: -3.685 local terms energy: -782.459773 where: bonds (distance) C4'-P energy: -132.512 bonds (distance) P-C4' energy: -149.104 flat angles C4'-P-C4' energy: -175.398 flat angles P-C4'-P energy: -104.779 tors. eta vs tors. theta energy: -220.666 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2492.100536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.100536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.393738 (E_RNA) where: Base-Base interactions energy: -1766.603 where: short stacking energy: -739.136 Base-Backbone interact. energy: -4.682 local terms energy: -721.108823 where: bonds (distance) C4'-P energy: -116.456 bonds (distance) P-C4' energy: -147.619 flat angles C4'-P-C4' energy: -170.860 flat angles P-C4'-P energy: -89.737 tors. eta vs tors. theta energy: -196.438 Dist. restrs. and SS energy: 0.293 (S_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: 461 Temperature: 1.200000 Total energy: -2109.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.311712 (E_RNA) where: Base-Base interactions energy: -1437.512 where: short stacking energy: -618.716 Base-Backbone interact. energy: -3.544 local terms energy: -669.255597 where: bonds (distance) C4'-P energy: -132.118 bonds (distance) P-C4' energy: -128.961 flat angles C4'-P-C4' energy: -147.975 flat angles P-C4'-P energy: -114.608 tors. eta vs tors. theta energy: -145.594 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1928.035957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.035957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.794339 (E_RNA) where: Base-Base interactions energy: -1271.153 where: short stacking energy: -569.434 Base-Backbone interact. energy: 2.727 local terms energy: -660.367756 where: bonds (distance) C4'-P energy: -139.248 bonds (distance) P-C4' energy: -147.987 flat angles C4'-P-C4' energy: -146.628 flat angles P-C4'-P energy: -102.737 tors. eta vs tors. theta energy: -123.768 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1750.410371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.410371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.997745 (E_RNA) where: Base-Base interactions energy: -1142.393 where: short stacking energy: -497.095 Base-Backbone interact. energy: -4.692 local terms energy: -603.912534 where: bonds (distance) C4'-P energy: -114.629 bonds (distance) P-C4' energy: -140.837 flat angles C4'-P-C4' energy: -155.262 flat angles P-C4'-P energy: -88.325 tors. eta vs tors. theta energy: -104.860 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1284.842880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.842880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.280585 (E_RNA) where: Base-Base interactions energy: -746.153 where: short stacking energy: -403.638 Base-Backbone interact. energy: 7.074 local terms energy: -547.200779 where: bonds (distance) C4'-P energy: -136.461 bonds (distance) P-C4' energy: -135.276 flat angles C4'-P-C4' energy: -137.695 flat angles P-C4'-P energy: -83.850 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -3049.750439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.750439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.496398 (E_RNA) where: Base-Base interactions energy: -2152.705 where: short stacking energy: -870.646 Base-Backbone interact. energy: -1.483 local terms energy: -896.308572 where: bonds (distance) C4'-P energy: -171.004 bonds (distance) P-C4' energy: -174.563 flat angles C4'-P-C4' energy: -195.726 flat angles P-C4'-P energy: -123.691 tors. eta vs tors. theta energy: -231.325 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2985.942026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.278434 (E_RNA) where: Base-Base interactions energy: -2098.087 where: short stacking energy: -935.785 Base-Backbone interact. energy: 2.503 local terms energy: -890.693610 where: bonds (distance) C4'-P energy: -148.855 bonds (distance) P-C4' energy: -163.561 flat angles C4'-P-C4' energy: -192.624 flat angles P-C4'-P energy: -137.177 tors. eta vs tors. theta energy: -248.477 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2811.845160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.845160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.584117 (E_RNA) where: Base-Base interactions energy: -2002.233 where: short stacking energy: -823.582 Base-Backbone interact. energy: -5.127 local terms energy: -805.224089 where: bonds (distance) C4'-P energy: -132.772 bonds (distance) P-C4' energy: -151.108 flat angles C4'-P-C4' energy: -190.456 flat angles P-C4'-P energy: -108.623 tors. eta vs tors. theta energy: -222.266 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2699.340145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.340145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.822183 (E_RNA) where: Base-Base interactions energy: -1891.946 where: short stacking energy: -789.225 Base-Backbone interact. energy: 0.011 local terms energy: -807.887758 where: bonds (distance) C4'-P energy: -160.249 bonds (distance) P-C4' energy: -143.071 flat angles C4'-P-C4' energy: -169.193 flat angles P-C4'-P energy: -116.345 tors. eta vs tors. theta energy: -219.030 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2675.625789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.625789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.868018 (E_RNA) where: Base-Base interactions energy: -1837.757 where: short stacking energy: -779.159 Base-Backbone interact. energy: -1.926 local terms energy: -837.184800 where: bonds (distance) C4'-P energy: -174.166 bonds (distance) P-C4' energy: -131.276 flat angles C4'-P-C4' energy: -182.836 flat angles P-C4'-P energy: -111.136 tors. eta vs tors. theta energy: -237.771 Dist. restrs. and SS energy: 1.242 (S_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: 462 Temperature: 1.150000 Total energy: -2502.822856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.822856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.509796 (E_RNA) where: Base-Base interactions energy: -1712.458 where: short stacking energy: -734.244 Base-Backbone interact. energy: 3.426 local terms energy: -794.477769 where: bonds (distance) C4'-P energy: -146.437 bonds (distance) P-C4' energy: -152.556 flat angles C4'-P-C4' energy: -175.286 flat angles P-C4'-P energy: -114.212 tors. eta vs tors. theta energy: -205.988 Dist. restrs. and SS energy: 0.687 (S_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: 462 Temperature: 1.200000 Total energy: -2094.984477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.984477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.072346 (E_RNA) where: Base-Base interactions energy: -1400.109 where: short stacking energy: -614.392 Base-Backbone interact. energy: -1.889 local terms energy: -695.074740 where: bonds (distance) C4'-P energy: -140.773 bonds (distance) P-C4' energy: -153.410 flat angles C4'-P-C4' energy: -161.825 flat angles P-C4'-P energy: -80.764 tors. eta vs tors. theta energy: -158.303 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1979.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.625103 (E_RNA) where: Base-Base interactions energy: -1334.756 where: short stacking energy: -583.970 Base-Backbone interact. energy: 1.737 local terms energy: -646.606325 where: bonds (distance) C4'-P energy: -109.251 bonds (distance) P-C4' energy: -136.457 flat angles C4'-P-C4' energy: -162.735 flat angles P-C4'-P energy: -88.428 tors. eta vs tors. theta energy: -149.735 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1742.362506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.362506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.296008 (E_RNA) where: Base-Base interactions energy: -1147.923 where: short stacking energy: -492.365 Base-Backbone interact. energy: 5.192 local terms energy: -600.564596 where: bonds (distance) C4'-P energy: -113.191 bonds (distance) P-C4' energy: -158.444 flat angles C4'-P-C4' energy: -137.622 flat angles P-C4'-P energy: -97.002 tors. eta vs tors. theta energy: -94.306 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1297.195352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.195352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.230193 (E_RNA) where: Base-Base interactions energy: -770.709 where: short stacking energy: -372.821 Base-Backbone interact. energy: -0.992 local terms energy: -526.529603 where: bonds (distance) C4'-P energy: -126.286 bonds (distance) P-C4' energy: -152.931 flat angles C4'-P-C4' energy: -130.078 flat angles P-C4'-P energy: -81.052 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -3000.944882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.944882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.838857 (E_RNA) where: Base-Base interactions energy: -2116.050 where: short stacking energy: -892.566 Base-Backbone interact. energy: 1.491 local terms energy: -887.280247 where: bonds (distance) C4'-P energy: -159.773 bonds (distance) P-C4' energy: -167.328 flat angles C4'-P-C4' energy: -181.431 flat angles P-C4'-P energy: -130.892 tors. eta vs tors. theta energy: -247.856 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2918.682581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.241003 (E_RNA) where: Base-Base interactions energy: -2034.299 where: short stacking energy: -885.979 Base-Backbone interact. energy: 0.206 local terms energy: -885.148001 where: bonds (distance) C4'-P energy: -165.537 bonds (distance) P-C4' energy: -157.188 flat angles C4'-P-C4' energy: -171.769 flat angles P-C4'-P energy: -130.522 tors. eta vs tors. theta energy: -260.132 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2820.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.440318 (E_RNA) where: Base-Base interactions energy: -1960.820 where: short stacking energy: -846.803 Base-Backbone interact. energy: -1.646 local terms energy: -858.973975 where: bonds (distance) C4'-P energy: -143.866 bonds (distance) P-C4' energy: -163.103 flat angles C4'-P-C4' energy: -199.546 flat angles P-C4'-P energy: -113.349 tors. eta vs tors. theta energy: -239.110 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2733.400808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.400808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.563702 (E_RNA) where: Base-Base interactions energy: -1887.398 where: short stacking energy: -795.404 Base-Backbone interact. energy: -0.940 local terms energy: -845.226216 where: bonds (distance) C4'-P energy: -144.701 bonds (distance) P-C4' energy: -166.175 flat angles C4'-P-C4' energy: -184.121 flat angles P-C4'-P energy: -120.745 tors. eta vs tors. theta energy: -229.484 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2620.523262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.804127 (E_RNA) where: Base-Base interactions energy: -1788.908 where: short stacking energy: -749.535 Base-Backbone interact. energy: -2.280 local terms energy: -829.615191 where: bonds (distance) C4'-P energy: -160.900 bonds (distance) P-C4' energy: -167.786 flat angles C4'-P-C4' energy: -179.505 flat angles P-C4'-P energy: -119.641 tors. eta vs tors. theta energy: -201.783 Dist. restrs. and SS energy: 0.281 (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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2471.023213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.023213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.891732 (E_RNA) where: Base-Base interactions energy: -1743.016 where: short stacking energy: -732.984 Base-Backbone interact. energy: -1.869 local terms energy: -727.006583 where: bonds (distance) C4'-P energy: -129.641 bonds (distance) P-C4' energy: -142.752 flat angles C4'-P-C4' energy: -170.049 flat angles P-C4'-P energy: -95.823 tors. eta vs tors. theta energy: -188.741 Dist. restrs. and SS energy: 0.869 (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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2119.735958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.735958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.421536 (E_RNA) where: Base-Base interactions energy: -1450.483 where: short stacking energy: -632.595 Base-Backbone interact. energy: 3.227 local terms energy: -674.165506 where: bonds (distance) C4'-P energy: -135.014 bonds (distance) P-C4' energy: -152.026 flat angles C4'-P-C4' energy: -162.076 flat angles P-C4'-P energy: -88.617 tors. eta vs tors. theta energy: -136.431 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1968.390187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.390187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.531551 (E_RNA) where: Base-Base interactions energy: -1316.158 where: short stacking energy: -589.009 Base-Backbone interact. energy: -0.823 local terms energy: -652.549865 where: bonds (distance) C4'-P energy: -132.451 bonds (distance) P-C4' energy: -125.668 flat angles C4'-P-C4' energy: -144.066 flat angles P-C4'-P energy: -110.193 tors. eta vs tors. theta energy: -140.172 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1675.901364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.901364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.768656 (E_RNA) where: Base-Base interactions energy: -1093.675 where: short stacking energy: -474.010 Base-Backbone interact. energy: 3.087 local terms energy: -586.180022 where: bonds (distance) C4'-P energy: -135.939 bonds (distance) P-C4' energy: -146.783 flat angles C4'-P-C4' energy: -140.918 flat angles P-C4'-P energy: -82.704 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1284.133839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.133839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.809146 (E_RNA) where: Base-Base interactions energy: -786.549 where: short stacking energy: -385.423 Base-Backbone interact. energy: 0.367 local terms energy: -498.627266 where: bonds (distance) C4'-P energy: -119.671 bonds (distance) P-C4' energy: -122.558 flat angles C4'-P-C4' energy: -135.348 flat angles P-C4'-P energy: -79.604 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.675 (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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -3041.374488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.374488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.370183 (E_RNA) where: Base-Base interactions energy: -2133.591 where: short stacking energy: -912.153 Base-Backbone interact. energy: -2.451 local terms energy: -906.329030 where: bonds (distance) C4'-P energy: -165.468 bonds (distance) P-C4' energy: -167.339 flat angles C4'-P-C4' energy: -189.238 flat angles P-C4'-P energy: -131.070 tors. eta vs tors. theta energy: -253.214 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2919.198334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.198334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.466800 (E_RNA) where: Base-Base interactions energy: -2023.142 where: short stacking energy: -884.111 Base-Backbone interact. energy: -3.175 local terms energy: -893.149307 where: bonds (distance) C4'-P energy: -154.639 bonds (distance) P-C4' energy: -161.718 flat angles C4'-P-C4' energy: -194.024 flat angles P-C4'-P energy: -128.875 tors. eta vs tors. theta energy: -253.893 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2822.768005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.768005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.926187 (E_RNA) where: Base-Base interactions energy: -1995.716 where: short stacking energy: -846.835 Base-Backbone interact. energy: -6.593 local terms energy: -820.617344 where: bonds (distance) C4'-P energy: -152.657 bonds (distance) P-C4' energy: -135.749 flat angles C4'-P-C4' energy: -179.849 flat angles P-C4'-P energy: -129.407 tors. eta vs tors. theta energy: -222.956 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2782.648899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.648899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.320339 (E_RNA) where: Base-Base interactions energy: -1960.174 where: short stacking energy: -830.491 Base-Backbone interact. energy: -3.198 local terms energy: -819.948758 where: bonds (distance) C4'-P energy: -149.004 bonds (distance) P-C4' energy: -161.401 flat angles C4'-P-C4' energy: -179.349 flat angles P-C4'-P energy: -107.726 tors. eta vs tors. theta energy: -222.469 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2575.435287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.435287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.101910 (E_RNA) where: Base-Base interactions energy: -1813.413 where: short stacking energy: -761.119 Base-Backbone interact. energy: -3.994 local terms energy: -758.694866 where: bonds (distance) C4'-P energy: -130.953 bonds (distance) P-C4' energy: -139.364 flat angles C4'-P-C4' energy: -170.904 flat angles P-C4'-P energy: -100.405 tors. eta vs tors. theta energy: -217.069 Dist. restrs. and SS energy: 0.667 (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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2495.582421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.582421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.482579 (E_RNA) where: Base-Base interactions energy: -1757.274 where: short stacking energy: -745.564 Base-Backbone interact. energy: -1.173 local terms energy: -738.035546 where: bonds (distance) C4'-P energy: -142.445 bonds (distance) P-C4' energy: -126.125 flat angles C4'-P-C4' energy: -166.138 flat angles P-C4'-P energy: -100.806 tors. eta vs tors. theta energy: -202.520 Dist. restrs. and SS energy: 0.900 (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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2120.970113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.970113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.751912 (E_RNA) where: Base-Base interactions energy: -1431.544 where: short stacking energy: -615.312 Base-Backbone interact. energy: 1.179 local terms energy: -691.386880 where: bonds (distance) C4'-P energy: -141.114 bonds (distance) P-C4' energy: -148.819 flat angles C4'-P-C4' energy: -153.625 flat angles P-C4'-P energy: -96.148 tors. eta vs tors. theta energy: -151.681 Dist. restrs. and SS energy: 0.782 (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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1900.471864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.471864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.087123 (E_RNA) where: Base-Base interactions energy: -1275.761 where: short stacking energy: -541.290 Base-Backbone interact. energy: -1.129 local terms energy: -625.196206 where: bonds (distance) C4'-P energy: -114.964 bonds (distance) P-C4' energy: -151.086 flat angles C4'-P-C4' energy: -155.074 flat angles P-C4'-P energy: -92.192 tors. eta vs tors. theta energy: -111.880 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1681.703440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.703440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.105031 (E_RNA) where: Base-Base interactions energy: -1121.569 where: short stacking energy: -472.812 Base-Backbone interact. energy: -3.614 local terms energy: -556.922049 where: bonds (distance) C4'-P energy: -106.250 bonds (distance) P-C4' energy: -132.823 flat angles C4'-P-C4' energy: -146.832 flat angles P-C4'-P energy: -80.530 tors. eta vs tors. theta energy: -90.487 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1249.195697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.195697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.965348 (E_RNA) where: Base-Base interactions energy: -777.682 where: short stacking energy: -391.243 Base-Backbone interact. energy: -2.951 local terms energy: -469.332088 where: bonds (distance) C4'-P energy: -112.007 bonds (distance) P-C4' energy: -125.507 flat angles C4'-P-C4' energy: -127.275 flat angles P-C4'-P energy: -69.380 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.770 (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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -3025.875131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.875131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.981869 (E_RNA) where: Base-Base interactions energy: -2125.916 where: short stacking energy: -896.998 Base-Backbone interact. energy: 2.609 local terms energy: -903.674787 where: bonds (distance) C4'-P energy: -167.519 bonds (distance) P-C4' energy: -175.966 flat angles C4'-P-C4' energy: -180.234 flat angles P-C4'-P energy: -130.237 tors. eta vs tors. theta energy: -249.719 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2885.495582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.495582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.864660 (E_RNA) where: Base-Base interactions energy: -2001.034 where: short stacking energy: -884.314 Base-Backbone interact. energy: -1.521 local terms energy: -883.309809 where: bonds (distance) C4'-P energy: -164.897 bonds (distance) P-C4' energy: -157.740 flat angles C4'-P-C4' energy: -176.603 flat angles P-C4'-P energy: -131.907 tors. eta vs tors. theta energy: -252.163 Dist. restrs. and SS energy: 0.369 (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: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2824.573283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.573283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.684257 (E_RNA) where: Base-Base interactions energy: -1981.625 where: short stacking energy: -817.727 Base-Backbone interact. energy: -2.254 local terms energy: -840.805622 where: bonds (distance) C4'-P energy: -150.792 bonds (distance) P-C4' energy: -146.923 flat angles C4'-P-C4' energy: -179.171 flat angles P-C4'-P energy: -135.596 tors. eta vs tors. theta energy: -228.324 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2723.664329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.664329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.016573 (E_RNA) where: Base-Base interactions energy: -1897.144 where: short stacking energy: -801.391 Base-Backbone interact. energy: -0.835 local terms energy: -826.037590 where: bonds (distance) C4'-P energy: -151.023 bonds (distance) P-C4' energy: -161.229 flat angles C4'-P-C4' energy: -183.170 flat angles P-C4'-P energy: -100.070 tors. eta vs tors. theta energy: -230.545 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2622.308551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.308551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.540376 (E_RNA) where: Base-Base interactions energy: -1838.190 where: short stacking energy: -797.105 Base-Backbone interact. energy: 4.135 local terms energy: -788.485547 where: bonds (distance) C4'-P energy: -133.966 bonds (distance) P-C4' energy: -146.716 flat angles C4'-P-C4' energy: -170.366 flat angles P-C4'-P energy: -106.287 tors. eta vs tors. theta energy: -231.151 Dist. restrs. and SS energy: 0.232 (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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2488.419102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.419102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.634555 (E_RNA) where: Base-Base interactions energy: -1722.190 where: short stacking energy: -751.920 Base-Backbone interact. energy: -2.267 local terms energy: -765.177042 where: bonds (distance) C4'-P energy: -129.017 bonds (distance) P-C4' energy: -157.838 flat angles C4'-P-C4' energy: -159.379 flat angles P-C4'-P energy: -100.768 tors. eta vs tors. theta energy: -218.174 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2141.550493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.550493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.308243 (E_RNA) where: Base-Base interactions energy: -1474.761 where: short stacking energy: -655.941 Base-Backbone interact. energy: 3.582 local terms energy: -671.129154 where: bonds (distance) C4'-P energy: -124.227 bonds (distance) P-C4' energy: -149.943 flat angles C4'-P-C4' energy: -157.219 flat angles P-C4'-P energy: -74.443 tors. eta vs tors. theta energy: -165.298 Dist. restrs. and SS energy: 0.758 (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: 465 Temperature: 1.250000 Total energy: -1925.694177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.694177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.001018 (E_RNA) where: Base-Base interactions energy: -1277.811 where: short stacking energy: -568.643 Base-Backbone interact. energy: 1.194 local terms energy: -650.384483 where: bonds (distance) C4'-P energy: -124.792 bonds (distance) P-C4' energy: -146.795 flat angles C4'-P-C4' energy: -149.691 flat angles P-C4'-P energy: -95.584 tors. eta vs tors. theta energy: -133.522 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1649.497335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.497335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.102670 (E_RNA) where: Base-Base interactions energy: -1071.436 where: short stacking energy: -452.472 Base-Backbone interact. energy: -1.043 local terms energy: -577.622800 where: bonds (distance) C4'-P energy: -132.131 bonds (distance) P-C4' energy: -141.378 flat angles C4'-P-C4' energy: -148.544 flat angles P-C4'-P energy: -90.114 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1282.611445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.611445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.490728 (E_RNA) where: Base-Base interactions energy: -782.574 where: short stacking energy: -376.557 Base-Backbone interact. energy: -0.044 local terms energy: -501.872229 where: bonds (distance) C4'-P energy: -119.466 bonds (distance) P-C4' energy: -112.345 flat angles C4'-P-C4' energy: -134.557 flat angles P-C4'-P energy: -77.751 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -3026.925573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.925573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.446764 (E_RNA) where: Base-Base interactions energy: -2161.672 where: short stacking energy: -900.832 Base-Backbone interact. energy: -2.981 local terms energy: -862.793418 where: bonds (distance) C4'-P energy: -147.504 bonds (distance) P-C4' energy: -165.028 flat angles C4'-P-C4' energy: -193.018 flat angles P-C4'-P energy: -125.868 tors. eta vs tors. theta energy: -231.375 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2896.476098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.476098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.116864 (E_RNA) where: Base-Base interactions energy: -2042.555 where: short stacking energy: -876.735 Base-Backbone interact. energy: -2.554 local terms energy: -852.008124 where: bonds (distance) C4'-P energy: -151.740 bonds (distance) P-C4' energy: -155.965 flat angles C4'-P-C4' energy: -184.232 flat angles P-C4'-P energy: -121.363 tors. eta vs tors. theta energy: -238.708 Dist. restrs. and SS energy: 0.641 (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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2824.084977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.084977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.516145 (E_RNA) where: Base-Base interactions energy: -1973.282 where: short stacking energy: -847.963 Base-Backbone interact. energy: -4.628 local terms energy: -846.606125 where: bonds (distance) C4'-P energy: -167.862 bonds (distance) P-C4' energy: -158.431 flat angles C4'-P-C4' energy: -199.808 flat angles P-C4'-P energy: -99.759 tors. eta vs tors. theta energy: -220.746 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2707.266320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.266320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.518293 (E_RNA) where: Base-Base interactions energy: -1847.285 where: short stacking energy: -807.853 Base-Backbone interact. energy: -6.589 local terms energy: -853.644203 where: bonds (distance) C4'-P energy: -165.093 bonds (distance) P-C4' energy: -160.973 flat angles C4'-P-C4' energy: -168.711 flat angles P-C4'-P energy: -113.431 tors. eta vs tors. theta energy: -245.436 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2662.231103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.231103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.957694 (E_RNA) where: Base-Base interactions energy: -1890.661 where: short stacking energy: -791.582 Base-Backbone interact. energy: 2.246 local terms energy: -774.542679 where: bonds (distance) C4'-P energy: -134.023 bonds (distance) P-C4' energy: -140.391 flat angles C4'-P-C4' energy: -173.590 flat angles P-C4'-P energy: -114.283 tors. eta vs tors. theta energy: -212.255 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2562.789135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.789135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.389833 (E_RNA) where: Base-Base interactions energy: -1777.114 where: short stacking energy: -771.676 Base-Backbone interact. energy: -2.605 local terms energy: -783.670081 where: bonds (distance) C4'-P energy: -134.162 bonds (distance) P-C4' energy: -156.312 flat angles C4'-P-C4' energy: -160.843 flat angles P-C4'-P energy: -112.438 tors. eta vs tors. theta energy: -219.915 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2193.016691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.016691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.607509 (E_RNA) where: Base-Base interactions energy: -1485.675 where: short stacking energy: -665.913 Base-Backbone interact. energy: 2.733 local terms energy: -710.665689 where: bonds (distance) C4'-P energy: -147.906 bonds (distance) P-C4' energy: -148.295 flat angles C4'-P-C4' energy: -157.737 flat angles P-C4'-P energy: -90.587 tors. eta vs tors. theta energy: -166.140 Dist. restrs. and SS energy: 0.591 (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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1929.028037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.028037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.741124 (E_RNA) where: Base-Base interactions energy: -1302.821 where: short stacking energy: -563.371 Base-Backbone interact. energy: -0.496 local terms energy: -626.424634 where: bonds (distance) C4'-P energy: -139.160 bonds (distance) P-C4' energy: -141.146 flat angles C4'-P-C4' energy: -140.126 flat angles P-C4'-P energy: -96.245 tors. eta vs tors. theta energy: -109.748 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1714.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.265453 (E_RNA) where: Base-Base interactions energy: -1154.289 where: short stacking energy: -535.672 Base-Backbone interact. energy: 1.520 local terms energy: -563.495680 where: bonds (distance) C4'-P energy: -134.879 bonds (distance) P-C4' energy: -128.487 flat angles C4'-P-C4' energy: -115.384 flat angles P-C4'-P energy: -89.872 tors. eta vs tors. theta energy: -94.874 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1413.536893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.536893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.256098 (E_RNA) where: Base-Base interactions energy: -874.050 where: short stacking energy: -390.660 Base-Backbone interact. energy: -2.908 local terms energy: -537.297678 where: bonds (distance) C4'-P energy: -134.541 bonds (distance) P-C4' energy: -137.282 flat angles C4'-P-C4' energy: -125.614 flat angles P-C4'-P energy: -85.719 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -3015.899388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.899388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.092005 (E_RNA) where: Base-Base interactions energy: -2137.848 where: short stacking energy: -897.338 Base-Backbone interact. energy: -3.601 local terms energy: -874.643601 where: bonds (distance) C4'-P energy: -149.732 bonds (distance) P-C4' energy: -147.113 flat angles C4'-P-C4' energy: -194.013 flat angles P-C4'-P energy: -140.748 tors. eta vs tors. theta energy: -243.038 Dist. restrs. and SS energy: 0.193 (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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2929.691666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.691666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.936879 (E_RNA) where: Base-Base interactions energy: -2035.835 where: short stacking energy: -871.927 Base-Backbone interact. energy: -1.152 local terms energy: -892.950065 where: bonds (distance) C4'-P energy: -161.195 bonds (distance) P-C4' energy: -172.026 flat angles C4'-P-C4' energy: -182.730 flat angles P-C4'-P energy: -125.172 tors. eta vs tors. theta energy: -251.827 Dist. restrs. and SS energy: 0.245 (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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2850.069287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.069287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.266048 (E_RNA) where: Base-Base interactions energy: -2026.530 where: short stacking energy: -859.103 Base-Backbone interact. energy: -2.822 local terms energy: -820.913705 where: bonds (distance) C4'-P energy: -135.158 bonds (distance) P-C4' energy: -149.431 flat angles C4'-P-C4' energy: -186.592 flat angles P-C4'-P energy: -119.576 tors. eta vs tors. theta energy: -230.157 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2723.790958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.790958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.787446 (E_RNA) where: Base-Base interactions energy: -1866.214 where: short stacking energy: -798.545 Base-Backbone interact. energy: -0.328 local terms energy: -858.245323 where: bonds (distance) C4'-P energy: -150.109 bonds (distance) P-C4' energy: -167.530 flat angles C4'-P-C4' energy: -192.556 flat angles P-C4'-P energy: -118.466 tors. eta vs tors. theta energy: -229.585 Dist. restrs. and SS energy: 0.996 (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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2688.695737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.695737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.979309 (E_RNA) where: Base-Base interactions energy: -1875.618 where: short stacking energy: -828.643 Base-Backbone interact. energy: -1.403 local terms energy: -812.958819 where: bonds (distance) C4'-P energy: -136.346 bonds (distance) P-C4' energy: -155.254 flat angles C4'-P-C4' energy: -181.549 flat angles P-C4'-P energy: -110.059 tors. eta vs tors. theta energy: -229.752 Dist. restrs. and SS energy: 1.284 (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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2502.258503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.258503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.625119 (E_RNA) where: Base-Base interactions energy: -1717.128 where: short stacking energy: -721.606 Base-Backbone interact. energy: -4.231 local terms energy: -781.265839 where: bonds (distance) C4'-P energy: -145.106 bonds (distance) P-C4' energy: -149.018 flat angles C4'-P-C4' energy: -173.261 flat angles P-C4'-P energy: -104.896 tors. eta vs tors. theta energy: -208.985 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2228.739513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.739513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.102379 (E_RNA) where: Base-Base interactions energy: -1506.634 where: short stacking energy: -639.863 Base-Backbone interact. energy: -0.849 local terms energy: -721.618771 where: bonds (distance) C4'-P energy: -139.183 bonds (distance) P-C4' energy: -150.553 flat angles C4'-P-C4' energy: -165.818 flat angles P-C4'-P energy: -107.760 tors. eta vs tors. theta energy: -158.305 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2000.377261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.377261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.016682 (E_RNA) where: Base-Base interactions energy: -1366.764 where: short stacking energy: -585.045 Base-Backbone interact. energy: -2.470 local terms energy: -631.782241 where: bonds (distance) C4'-P energy: -140.231 bonds (distance) P-C4' energy: -127.370 flat angles C4'-P-C4' energy: -127.331 flat angles P-C4'-P energy: -93.970 tors. eta vs tors. theta energy: -142.880 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1595.394002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.394002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.046093 (E_RNA) where: Base-Base interactions energy: -1012.933 where: short stacking energy: -442.932 Base-Backbone interact. energy: 0.493 local terms energy: -583.605211 where: bonds (distance) C4'-P energy: -118.254 bonds (distance) P-C4' energy: -151.665 flat angles C4'-P-C4' energy: -144.988 flat angles P-C4'-P energy: -93.747 tors. eta vs tors. theta energy: -74.951 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1395.990469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.990469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.379289 (E_RNA) where: Base-Base interactions energy: -849.393 where: short stacking energy: -402.494 Base-Backbone interact. energy: -0.007 local terms energy: -546.979484 where: bonds (distance) C4'-P energy: -121.385 bonds (distance) P-C4' energy: -141.334 flat angles C4'-P-C4' energy: -152.397 flat angles P-C4'-P energy: -78.828 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -3072.815551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.815551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.286849 (E_RNA) where: Base-Base interactions energy: -2204.265 where: short stacking energy: -924.722 Base-Backbone interact. energy: -2.323 local terms energy: -866.698925 where: bonds (distance) C4'-P energy: -167.624 bonds (distance) P-C4' energy: -136.163 flat angles C4'-P-C4' energy: -189.450 flat angles P-C4'-P energy: -116.892 tors. eta vs tors. theta energy: -256.569 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2931.988830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.988830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.103204 (E_RNA) where: Base-Base interactions energy: -2046.761 where: short stacking energy: -895.747 Base-Backbone interact. energy: -3.909 local terms energy: -881.433496 where: bonds (distance) C4'-P energy: -155.332 bonds (distance) P-C4' energy: -160.998 flat angles C4'-P-C4' energy: -185.286 flat angles P-C4'-P energy: -124.542 tors. eta vs tors. theta energy: -255.276 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2835.660904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.660904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.250576 (E_RNA) where: Base-Base interactions energy: -1999.758 where: short stacking energy: -848.470 Base-Backbone interact. energy: -3.828 local terms energy: -832.664624 where: bonds (distance) C4'-P energy: -138.893 bonds (distance) P-C4' energy: -162.241 flat angles C4'-P-C4' energy: -179.542 flat angles P-C4'-P energy: -125.756 tors. eta vs tors. theta energy: -226.233 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2690.421404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.421404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.088296 (E_RNA) where: Base-Base interactions energy: -1838.140 where: short stacking energy: -775.850 Base-Backbone interact. energy: -6.509 local terms energy: -846.439349 where: bonds (distance) C4'-P energy: -153.235 bonds (distance) P-C4' energy: -149.752 flat angles C4'-P-C4' energy: -187.126 flat angles P-C4'-P energy: -122.900 tors. eta vs tors. theta energy: -233.427 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2634.441430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.441430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.828138 (E_RNA) where: Base-Base interactions energy: -1871.103 where: short stacking energy: -791.521 Base-Backbone interact. energy: 1.544 local terms energy: -766.268990 where: bonds (distance) C4'-P energy: -126.007 bonds (distance) P-C4' energy: -150.191 flat angles C4'-P-C4' energy: -168.100 flat angles P-C4'-P energy: -102.313 tors. eta vs tors. theta energy: -219.658 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2476.893654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.893654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.506551 (E_RNA) where: Base-Base interactions energy: -1683.446 where: short stacking energy: -747.984 Base-Backbone interact. energy: -3.211 local terms energy: -790.850184 where: bonds (distance) C4'-P energy: -148.733 bonds (distance) P-C4' energy: -149.847 flat angles C4'-P-C4' energy: -162.694 flat angles P-C4'-P energy: -115.082 tors. eta vs tors. theta energy: -214.494 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2178.158935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.158935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.199756 (E_RNA) where: Base-Base interactions energy: -1482.450 where: short stacking energy: -635.365 Base-Backbone interact. energy: -0.231 local terms energy: -697.518901 where: bonds (distance) C4'-P energy: -123.031 bonds (distance) P-C4' energy: -140.146 flat angles C4'-P-C4' energy: -155.298 flat angles P-C4'-P energy: -112.788 tors. eta vs tors. theta energy: -166.256 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1952.618946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.618946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.381336 (E_RNA) where: Base-Base interactions energy: -1294.223 where: short stacking energy: -552.044 Base-Backbone interact. energy: 6.692 local terms energy: -665.850491 where: bonds (distance) C4'-P energy: -143.641 bonds (distance) P-C4' energy: -150.104 flat angles C4'-P-C4' energy: -153.549 flat angles P-C4'-P energy: -94.652 tors. eta vs tors. theta energy: -123.904 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1723.653199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.653199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.616617 (E_RNA) where: Base-Base interactions energy: -1154.598 where: short stacking energy: -488.070 Base-Backbone interact. energy: 2.760 local terms energy: -572.778206 where: bonds (distance) C4'-P energy: -133.759 bonds (distance) P-C4' energy: -126.769 flat angles C4'-P-C4' energy: -122.615 flat angles P-C4'-P energy: -93.366 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1414.182105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.182105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.775634 (E_RNA) where: Base-Base interactions energy: -891.307 where: short stacking energy: -430.111 Base-Backbone interact. energy: 0.930 local terms energy: -524.398287 where: bonds (distance) C4'-P energy: -113.969 bonds (distance) P-C4' energy: -130.886 flat angles C4'-P-C4' energy: -144.908 flat angles P-C4'-P energy: -66.776 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -3067.776601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.776601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.060674 (E_RNA) where: Base-Base interactions energy: -2165.814 where: short stacking energy: -913.743 Base-Backbone interact. energy: -3.309 local terms energy: -898.938248 where: bonds (distance) C4'-P energy: -163.369 bonds (distance) P-C4' energy: -173.746 flat angles C4'-P-C4' energy: -173.097 flat angles P-C4'-P energy: -133.714 tors. eta vs tors. theta energy: -255.012 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2944.293987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.293987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.713526 (E_RNA) where: Base-Base interactions energy: -2053.580 where: short stacking energy: -890.305 Base-Backbone interact. energy: -2.770 local terms energy: -888.363326 where: bonds (distance) C4'-P energy: -166.875 bonds (distance) P-C4' energy: -154.498 flat angles C4'-P-C4' energy: -198.660 flat angles P-C4'-P energy: -115.104 tors. eta vs tors. theta energy: -253.226 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2842.063501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.063501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.664334 (E_RNA) where: Base-Base interactions energy: -1990.020 where: short stacking energy: -853.388 Base-Backbone interact. energy: -4.200 local terms energy: -848.443605 where: bonds (distance) C4'-P energy: -157.376 bonds (distance) P-C4' energy: -155.355 flat angles C4'-P-C4' energy: -181.093 flat angles P-C4'-P energy: -126.145 tors. eta vs tors. theta energy: -228.474 Dist. restrs. and SS energy: 0.601 (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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2708.873184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.873184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.729141 (E_RNA) where: Base-Base interactions energy: -1861.568 where: short stacking energy: -785.676 Base-Backbone interact. energy: -1.638 local terms energy: -846.522557 where: bonds (distance) C4'-P energy: -149.448 bonds (distance) P-C4' energy: -157.020 flat angles C4'-P-C4' energy: -178.469 flat angles P-C4'-P energy: -135.577 tors. eta vs tors. theta energy: -226.008 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2540.052429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.930186 (E_RNA) where: Base-Base interactions energy: -1803.268 where: short stacking energy: -747.257 Base-Backbone interact. energy: 0.307 local terms energy: -737.968716 where: bonds (distance) C4'-P energy: -128.780 bonds (distance) P-C4' energy: -137.170 flat angles C4'-P-C4' energy: -168.674 flat angles P-C4'-P energy: -109.190 tors. eta vs tors. theta energy: -194.155 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2473.881508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.881508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.138836 (E_RNA) where: Base-Base interactions energy: -1764.558 where: short stacking energy: -776.547 Base-Backbone interact. energy: 0.585 local terms energy: -711.165515 where: bonds (distance) C4'-P energy: -117.786 bonds (distance) P-C4' energy: -122.075 flat angles C4'-P-C4' energy: -161.078 flat angles P-C4'-P energy: -94.999 tors. eta vs tors. theta energy: -215.227 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2163.711073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.711073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.646296 (E_RNA) where: Base-Base interactions energy: -1480.824 where: short stacking energy: -626.809 Base-Backbone interact. energy: -2.225 local terms energy: -684.597347 where: bonds (distance) C4'-P energy: -128.815 bonds (distance) P-C4' energy: -153.737 flat angles C4'-P-C4' energy: -141.027 flat angles P-C4'-P energy: -105.641 tors. eta vs tors. theta energy: -155.378 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1954.969496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.969496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.355844 (E_RNA) where: Base-Base interactions energy: -1320.099 where: short stacking energy: -554.957 Base-Backbone interact. energy: -2.749 local terms energy: -633.507960 where: bonds (distance) C4'-P energy: -124.344 bonds (distance) P-C4' energy: -137.150 flat angles C4'-P-C4' energy: -139.954 flat angles P-C4'-P energy: -104.323 tors. eta vs tors. theta energy: -127.738 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1645.896156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.896156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.055927 (E_RNA) where: Base-Base interactions energy: -1058.565 where: short stacking energy: -468.928 Base-Backbone interact. energy: -1.473 local terms energy: -587.017146 where: bonds (distance) C4'-P energy: -155.248 bonds (distance) P-C4' energy: -162.675 flat angles C4'-P-C4' energy: -121.139 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1275.988202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.988202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.013435 (E_RNA) where: Base-Base interactions energy: -771.381 where: short stacking energy: -389.174 Base-Backbone interact. energy: -3.010 local terms energy: -503.622563 where: bonds (distance) C4'-P energy: -128.652 bonds (distance) P-C4' energy: -144.059 flat angles C4'-P-C4' energy: -126.246 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 2.025 (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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -3044.976014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.976014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.189068 (E_RNA) where: Base-Base interactions energy: -2144.113 where: short stacking energy: -889.144 Base-Backbone interact. energy: -4.060 local terms energy: -897.016078 where: bonds (distance) C4'-P energy: -165.772 bonds (distance) P-C4' energy: -163.031 flat angles C4'-P-C4' energy: -190.931 flat angles P-C4'-P energy: -131.266 tors. eta vs tors. theta energy: -246.016 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2935.240754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.240754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.977800 (E_RNA) where: Base-Base interactions energy: -2043.147 where: short stacking energy: -865.066 Base-Backbone interact. energy: -0.816 local terms energy: -892.014302 where: bonds (distance) C4'-P energy: -171.239 bonds (distance) P-C4' energy: -174.739 flat angles C4'-P-C4' energy: -178.191 flat angles P-C4'-P energy: -130.530 tors. eta vs tors. theta energy: -237.315 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2825.271939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.271939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.046033 (E_RNA) where: Base-Base interactions energy: -1975.900 where: short stacking energy: -843.160 Base-Backbone interact. energy: -7.027 local terms energy: -843.118521 where: bonds (distance) C4'-P energy: -165.586 bonds (distance) P-C4' energy: -160.852 flat angles C4'-P-C4' energy: -172.250 flat angles P-C4'-P energy: -112.011 tors. eta vs tors. theta energy: -232.420 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2673.452496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.452496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.872508 (E_RNA) where: Base-Base interactions energy: -1830.843 where: short stacking energy: -788.163 Base-Backbone interact. energy: -6.190 local terms energy: -836.840149 where: bonds (distance) C4'-P energy: -143.847 bonds (distance) P-C4' energy: -185.639 flat angles C4'-P-C4' energy: -176.201 flat angles P-C4'-P energy: -107.581 tors. eta vs tors. theta energy: -223.572 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2537.291883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.291883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.442289 (E_RNA) where: Base-Base interactions energy: -1775.915 where: short stacking energy: -748.955 Base-Backbone interact. energy: 1.064 local terms energy: -762.590660 where: bonds (distance) C4'-P energy: -147.925 bonds (distance) P-C4' energy: -144.701 flat angles C4'-P-C4' energy: -179.912 flat angles P-C4'-P energy: -91.662 tors. eta vs tors. theta energy: -198.391 Dist. restrs. and SS energy: 0.150 (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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2448.567810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.567810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.562145 (E_RNA) where: Base-Base interactions energy: -1730.443 where: short stacking energy: -754.323 Base-Backbone interact. energy: 4.652 local terms energy: -723.770849 where: bonds (distance) C4'-P energy: -118.114 bonds (distance) P-C4' energy: -139.738 flat angles C4'-P-C4' energy: -167.203 flat angles P-C4'-P energy: -102.476 tors. eta vs tors. theta energy: -196.241 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2158.648526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.648526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.116374 (E_RNA) where: Base-Base interactions energy: -1511.025 where: short stacking energy: -647.913 Base-Backbone interact. energy: -2.391 local terms energy: -646.700708 where: bonds (distance) C4'-P energy: -118.884 bonds (distance) P-C4' energy: -137.015 flat angles C4'-P-C4' energy: -147.579 flat angles P-C4'-P energy: -84.045 tors. eta vs tors. theta energy: -159.178 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1890.478017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.478017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.210823 (E_RNA) where: Base-Base interactions energy: -1271.874 where: short stacking energy: -525.831 Base-Backbone interact. energy: 0.455 local terms energy: -619.791604 where: bonds (distance) C4'-P energy: -134.736 bonds (distance) P-C4' energy: -122.155 flat angles C4'-P-C4' energy: -147.035 flat angles P-C4'-P energy: -93.155 tors. eta vs tors. theta energy: -122.710 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1674.985256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.985256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.816928 (E_RNA) where: Base-Base interactions energy: -1092.847 where: short stacking energy: -496.471 Base-Backbone interact. energy: -2.029 local terms energy: -580.941210 where: bonds (distance) C4'-P energy: -97.829 bonds (distance) P-C4' energy: -143.517 flat angles C4'-P-C4' energy: -140.836 flat angles P-C4'-P energy: -89.437 tors. eta vs tors. theta energy: -109.322 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1275.827116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.827116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.447509 (E_RNA) where: Base-Base interactions energy: -757.164 where: short stacking energy: -360.332 Base-Backbone interact. energy: -0.854 local terms energy: -518.430156 where: bonds (distance) C4'-P energy: -130.307 bonds (distance) P-C4' energy: -155.503 flat angles C4'-P-C4' energy: -120.098 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.620 (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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -3047.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.559117 (E_RNA) where: Base-Base interactions energy: -2146.015 where: short stacking energy: -870.161 Base-Backbone interact. energy: -6.883 local terms energy: -895.661579 where: bonds (distance) C4'-P energy: -160.734 bonds (distance) P-C4' energy: -154.049 flat angles C4'-P-C4' energy: -189.588 flat angles P-C4'-P energy: -137.084 tors. eta vs tors. theta energy: -254.206 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2912.408987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.408987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.032605 (E_RNA) where: Base-Base interactions energy: -2015.771 where: short stacking energy: -856.669 Base-Backbone interact. energy: -3.033 local terms energy: -894.228964 where: bonds (distance) C4'-P energy: -175.295 bonds (distance) P-C4' energy: -168.081 flat angles C4'-P-C4' energy: -189.904 flat angles P-C4'-P energy: -116.927 tors. eta vs tors. theta energy: -244.022 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2840.679282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.679282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.128078 (E_RNA) where: Base-Base interactions energy: -1986.552 where: short stacking energy: -833.840 Base-Backbone interact. energy: -5.525 local terms energy: -849.050544 where: bonds (distance) C4'-P energy: -163.880 bonds (distance) P-C4' energy: -174.866 flat angles C4'-P-C4' energy: -189.456 flat angles P-C4'-P energy: -110.291 tors. eta vs tors. theta energy: -210.557 Dist. restrs. and SS energy: 0.449 (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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2757.959612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.959612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.482763 (E_RNA) where: Base-Base interactions energy: -1899.102 where: short stacking energy: -851.770 Base-Backbone interact. energy: -2.205 local terms energy: -857.174863 where: bonds (distance) C4'-P energy: -149.483 bonds (distance) P-C4' energy: -145.613 flat angles C4'-P-C4' energy: -186.084 flat angles P-C4'-P energy: -125.036 tors. eta vs tors. theta energy: -250.959 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2631.584471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.584471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.374228 (E_RNA) where: Base-Base interactions energy: -1823.171 where: short stacking energy: -770.530 Base-Backbone interact. energy: -2.353 local terms energy: -806.850681 where: bonds (distance) C4'-P energy: -154.635 bonds (distance) P-C4' energy: -145.908 flat angles C4'-P-C4' energy: -185.029 flat angles P-C4'-P energy: -114.237 tors. eta vs tors. theta energy: -207.042 Dist. restrs. and SS energy: 0.790 (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: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2493.935395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.935395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.490639 (E_RNA) where: Base-Base interactions energy: -1743.145 where: short stacking energy: -758.242 Base-Backbone interact. energy: -1.804 local terms energy: -749.541840 where: bonds (distance) C4'-P energy: -156.015 bonds (distance) P-C4' energy: -120.322 flat angles C4'-P-C4' energy: -157.266 flat angles P-C4'-P energy: -107.127 tors. eta vs tors. theta energy: -208.811 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2167.440138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.440138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.003659 (E_RNA) where: Base-Base interactions energy: -1519.897 where: short stacking energy: -649.416 Base-Backbone interact. energy: 4.723 local terms energy: -652.829887 where: bonds (distance) C4'-P energy: -123.830 bonds (distance) P-C4' energy: -145.859 flat angles C4'-P-C4' energy: -132.719 flat angles P-C4'-P energy: -97.780 tors. eta vs tors. theta energy: -152.643 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1814.889314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.889314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.366555 (E_RNA) where: Base-Base interactions energy: -1223.845 where: short stacking energy: -509.499 Base-Backbone interact. energy: -0.247 local terms energy: -591.274315 where: bonds (distance) C4'-P energy: -115.476 bonds (distance) P-C4' energy: -142.196 flat angles C4'-P-C4' energy: -142.291 flat angles P-C4'-P energy: -88.756 tors. eta vs tors. theta energy: -102.555 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1630.229401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.229401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.471849 (E_RNA) where: Base-Base interactions energy: -1030.785 where: short stacking energy: -479.146 Base-Backbone interact. energy: -0.137 local terms energy: -600.550464 where: bonds (distance) C4'-P energy: -134.661 bonds (distance) P-C4' energy: -133.700 flat angles C4'-P-C4' energy: -159.547 flat angles P-C4'-P energy: -82.960 tors. eta vs tors. theta energy: -89.682 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1312.089107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.089107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.665224 (E_RNA) where: Base-Base interactions energy: -781.004 where: short stacking energy: -377.802 Base-Backbone interact. energy: -2.124 local terms energy: -529.537354 where: bonds (distance) C4'-P energy: -126.203 bonds (distance) P-C4' energy: -146.588 flat angles C4'-P-C4' energy: -120.979 flat angles P-C4'-P energy: -97.298 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -3056.479338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.479338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.112547 (E_RNA) where: Base-Base interactions energy: -2166.547 where: short stacking energy: -899.837 Base-Backbone interact. energy: -5.708 local terms energy: -884.857480 where: bonds (distance) C4'-P energy: -155.113 bonds (distance) P-C4' energy: -155.000 flat angles C4'-P-C4' energy: -188.406 flat angles P-C4'-P energy: -134.648 tors. eta vs tors. theta energy: -251.690 Dist. restrs. and SS energy: 0.633 (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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2913.229529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.045079 (E_RNA) where: Base-Base interactions energy: -2017.919 where: short stacking energy: -865.848 Base-Backbone interact. energy: -0.324 local terms energy: -895.801167 where: bonds (distance) C4'-P energy: -159.324 bonds (distance) P-C4' energy: -167.406 flat angles C4'-P-C4' energy: -190.832 flat angles P-C4'-P energy: -128.141 tors. eta vs tors. theta energy: -250.097 Dist. restrs. and SS energy: 0.816 (S_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: 472 Temperature: 1.000000 Total energy: -2826.453386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.453386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.996390 (E_RNA) where: Base-Base interactions energy: -1983.387 where: short stacking energy: -827.433 Base-Backbone interact. energy: -2.478 local terms energy: -841.131933 where: bonds (distance) C4'-P energy: -157.545 bonds (distance) P-C4' energy: -143.844 flat angles C4'-P-C4' energy: -173.875 flat angles P-C4'-P energy: -128.965 tors. eta vs tors. theta energy: -236.903 Dist. restrs. and SS energy: 0.543 (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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2767.352281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.352281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.861180 (E_RNA) where: Base-Base interactions energy: -1932.061 where: short stacking energy: -833.874 Base-Backbone interact. energy: -5.421 local terms energy: -830.379285 where: bonds (distance) C4'-P energy: -151.619 bonds (distance) P-C4' energy: -141.582 flat angles C4'-P-C4' energy: -172.471 flat angles P-C4'-P energy: -120.217 tors. eta vs tors. theta energy: -244.490 Dist. restrs. and SS energy: 0.509 (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: 472 Temperature: 1.100000 Total energy: -2605.875428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.875428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.091014 (E_RNA) where: Base-Base interactions energy: -1836.869 where: short stacking energy: -785.530 Base-Backbone interact. energy: -2.902 local terms energy: -766.320256 where: bonds (distance) C4'-P energy: -125.412 bonds (distance) P-C4' energy: -139.966 flat angles C4'-P-C4' energy: -171.170 flat angles P-C4'-P energy: -116.519 tors. eta vs tors. theta energy: -213.253 Dist. restrs. and SS energy: 0.216 (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: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2495.937192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.937192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.636500 (E_RNA) where: Base-Base interactions energy: -1712.239 where: short stacking energy: -754.550 Base-Backbone interact. energy: -1.327 local terms energy: -783.070463 where: bonds (distance) C4'-P energy: -127.282 bonds (distance) P-C4' energy: -162.543 flat angles C4'-P-C4' energy: -166.920 flat angles P-C4'-P energy: -113.479 tors. eta vs tors. theta energy: -212.846 Dist. restrs. and SS energy: 0.699 (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: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2160.635475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.635475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.348457 (E_RNA) where: Base-Base interactions energy: -1476.583 where: short stacking energy: -637.573 Base-Backbone interact. energy: -4.508 local terms energy: -680.257017 where: bonds (distance) C4'-P energy: -153.671 bonds (distance) P-C4' energy: -147.314 flat angles C4'-P-C4' energy: -145.355 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -147.017 Dist. restrs. and SS energy: 0.713 (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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1855.525773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.525773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.701248 (E_RNA) where: Base-Base interactions energy: -1225.053 where: short stacking energy: -554.766 Base-Backbone interact. energy: -0.356 local terms energy: -631.291461 where: bonds (distance) C4'-P energy: -132.292 bonds (distance) P-C4' energy: -141.051 flat angles C4'-P-C4' energy: -143.135 flat angles P-C4'-P energy: -97.499 tors. eta vs tors. theta energy: -117.315 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1720.589614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.589614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.041385 (E_RNA) where: Base-Base interactions energy: -1126.682 where: short stacking energy: -493.474 Base-Backbone interact. energy: -2.400 local terms energy: -592.959671 where: bonds (distance) C4'-P energy: -151.740 bonds (distance) P-C4' energy: -131.823 flat angles C4'-P-C4' energy: -126.262 flat angles P-C4'-P energy: -81.565 tors. eta vs tors. theta energy: -101.569 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1277.920893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.920893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.359344 (E_RNA) where: Base-Base interactions energy: -778.402 where: short stacking energy: -353.310 Base-Backbone interact. energy: 3.397 local terms energy: -504.354619 where: bonds (distance) C4'-P energy: -129.652 bonds (distance) P-C4' energy: -136.855 flat angles C4'-P-C4' energy: -112.127 flat angles P-C4'-P energy: -83.164 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -3068.351618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.351618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.697357 (E_RNA) where: Base-Base interactions energy: -2153.582 where: short stacking energy: -896.866 Base-Backbone interact. energy: -2.877 local terms energy: -912.238551 where: bonds (distance) C4'-P energy: -163.047 bonds (distance) P-C4' energy: -163.725 flat angles C4'-P-C4' energy: -201.070 flat angles P-C4'-P energy: -129.840 tors. eta vs tors. theta energy: -254.556 Dist. restrs. and SS energy: 0.346 (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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2868.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.970061 (E_RNA) where: Base-Base interactions energy: -2009.241 where: short stacking energy: -885.396 Base-Backbone interact. energy: -0.161 local terms energy: -859.568588 where: bonds (distance) C4'-P energy: -156.235 bonds (distance) P-C4' energy: -154.991 flat angles C4'-P-C4' energy: -187.323 flat angles P-C4'-P energy: -117.651 tors. eta vs tors. theta energy: -243.369 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2820.659684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.659684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.461141 (E_RNA) where: Base-Base interactions energy: -1979.899 where: short stacking energy: -855.462 Base-Backbone interact. energy: -1.162 local terms energy: -840.400105 where: bonds (distance) C4'-P energy: -162.457 bonds (distance) P-C4' energy: -158.342 flat angles C4'-P-C4' energy: -181.488 flat angles P-C4'-P energy: -113.524 tors. eta vs tors. theta energy: -224.590 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2753.936993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.936993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.825001 (E_RNA) where: Base-Base interactions energy: -1888.820 where: short stacking energy: -835.150 Base-Backbone interact. energy: -3.215 local terms energy: -862.790184 where: bonds (distance) C4'-P energy: -155.997 bonds (distance) P-C4' energy: -153.241 flat angles C4'-P-C4' energy: -180.074 flat angles P-C4'-P energy: -132.160 tors. eta vs tors. theta energy: -241.318 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2552.462996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.462996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.093661 (E_RNA) where: Base-Base interactions energy: -1769.614 where: short stacking energy: -746.796 Base-Backbone interact. energy: -2.440 local terms energy: -781.039600 where: bonds (distance) C4'-P energy: -151.122 bonds (distance) P-C4' energy: -159.681 flat angles C4'-P-C4' energy: -163.940 flat angles P-C4'-P energy: -99.140 tors. eta vs tors. theta energy: -207.157 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2471.981822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.981822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.773678 (E_RNA) where: Base-Base interactions energy: -1712.331 where: short stacking energy: -718.456 Base-Backbone interact. energy: -1.055 local terms energy: -759.387739 where: bonds (distance) C4'-P energy: -139.102 bonds (distance) P-C4' energy: -149.572 flat angles C4'-P-C4' energy: -163.682 flat angles P-C4'-P energy: -107.505 tors. eta vs tors. theta energy: -199.527 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2212.563308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.563308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.326761 (E_RNA) where: Base-Base interactions energy: -1578.564 where: short stacking energy: -676.169 Base-Backbone interact. energy: 1.700 local terms energy: -636.462205 where: bonds (distance) C4'-P energy: -130.533 bonds (distance) P-C4' energy: -124.940 flat angles C4'-P-C4' energy: -148.851 flat angles P-C4'-P energy: -74.179 tors. eta vs tors. theta energy: -157.960 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1912.124724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.124724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.752162 (E_RNA) where: Base-Base interactions energy: -1276.247 where: short stacking energy: -512.522 Base-Backbone interact. energy: 1.723 local terms energy: -638.228265 where: bonds (distance) C4'-P energy: -127.777 bonds (distance) P-C4' energy: -143.722 flat angles C4'-P-C4' energy: -154.948 flat angles P-C4'-P energy: -89.929 tors. eta vs tors. theta energy: -121.853 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1760.086229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.086229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.507107 (E_RNA) where: Base-Base interactions energy: -1193.360 where: short stacking energy: -540.735 Base-Backbone interact. energy: -2.756 local terms energy: -564.391259 where: bonds (distance) C4'-P energy: -131.862 bonds (distance) P-C4' energy: -120.436 flat angles C4'-P-C4' energy: -138.022 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -115.360 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1268.349914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.349914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.020688 (E_RNA) where: Base-Base interactions energy: -772.184 where: short stacking energy: -351.641 Base-Backbone interact. energy: 5.813 local terms energy: -502.649987 where: bonds (distance) C4'-P energy: -116.396 bonds (distance) P-C4' energy: -142.615 flat angles C4'-P-C4' energy: -130.441 flat angles P-C4'-P energy: -74.427 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -3079.276576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.276576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3079.680434 (E_RNA) where: Base-Base interactions energy: -2165.865 where: short stacking energy: -907.844 Base-Backbone interact. energy: -0.905 local terms energy: -912.911309 where: bonds (distance) C4'-P energy: -158.401 bonds (distance) P-C4' energy: -170.947 flat angles C4'-P-C4' energy: -191.890 flat angles P-C4'-P energy: -139.011 tors. eta vs tors. theta energy: -252.663 Dist. restrs. and SS energy: 0.404 (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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2907.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.962431 (E_RNA) where: Base-Base interactions energy: -2026.395 where: short stacking energy: -888.839 Base-Backbone interact. energy: 3.101 local terms energy: -884.668674 where: bonds (distance) C4'-P energy: -146.881 bonds (distance) P-C4' energy: -175.642 flat angles C4'-P-C4' energy: -193.306 flat angles P-C4'-P energy: -126.197 tors. eta vs tors. theta energy: -242.643 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2789.010501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.010501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.476284 (E_RNA) where: Base-Base interactions energy: -1969.003 where: short stacking energy: -823.632 Base-Backbone interact. energy: -3.027 local terms energy: -817.446555 where: bonds (distance) C4'-P energy: -145.928 bonds (distance) P-C4' energy: -144.750 flat angles C4'-P-C4' energy: -175.319 flat angles P-C4'-P energy: -122.378 tors. eta vs tors. theta energy: -229.072 Dist. restrs. and SS energy: 0.466 (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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2716.310363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.310363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.721490 (E_RNA) where: Base-Base interactions energy: -1882.168 where: short stacking energy: -822.480 Base-Backbone interact. energy: -3.968 local terms energy: -830.585183 where: bonds (distance) C4'-P energy: -140.010 bonds (distance) P-C4' energy: -157.153 flat angles C4'-P-C4' energy: -175.756 flat angles P-C4'-P energy: -118.442 tors. eta vs tors. theta energy: -239.224 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2569.132165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.132165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.493409 (E_RNA) where: Base-Base interactions energy: -1794.806 where: short stacking energy: -762.279 Base-Backbone interact. energy: 0.847 local terms energy: -775.533737 where: bonds (distance) C4'-P energy: -144.198 bonds (distance) P-C4' energy: -154.683 flat angles C4'-P-C4' energy: -168.220 flat angles P-C4'-P energy: -104.659 tors. eta vs tors. theta energy: -203.774 Dist. restrs. and SS energy: 0.361 (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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2461.526850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.526850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.969100 (E_RNA) where: Base-Base interactions energy: -1698.264 where: short stacking energy: -716.502 Base-Backbone interact. energy: 9.426 local terms energy: -773.130475 where: bonds (distance) C4'-P energy: -140.177 bonds (distance) P-C4' energy: -142.536 flat angles C4'-P-C4' energy: -173.984 flat angles P-C4'-P energy: -107.961 tors. eta vs tors. theta energy: -208.472 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2244.298047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.298047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.215054 (E_RNA) where: Base-Base interactions energy: -1564.612 where: short stacking energy: -665.798 Base-Backbone interact. energy: -3.501 local terms energy: -677.101474 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -141.299 flat angles C4'-P-C4' energy: -157.638 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -158.985 Dist. restrs. and SS energy: 0.917 (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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2044.650892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.650892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.417481 (E_RNA) where: Base-Base interactions energy: -1370.318 where: short stacking energy: -616.748 Base-Backbone interact. energy: -0.004 local terms energy: -675.095310 where: bonds (distance) C4'-P energy: -129.146 bonds (distance) P-C4' energy: -152.710 flat angles C4'-P-C4' energy: -154.204 flat angles P-C4'-P energy: -101.594 tors. eta vs tors. theta energy: -137.441 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1695.372242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.372242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.600659 (E_RNA) where: Base-Base interactions energy: -1082.124 where: short stacking energy: -461.194 Base-Backbone interact. energy: -3.640 local terms energy: -609.836599 where: bonds (distance) C4'-P energy: -136.270 bonds (distance) P-C4' energy: -131.658 flat angles C4'-P-C4' energy: -151.010 flat angles P-C4'-P energy: -94.524 tors. eta vs tors. theta energy: -96.375 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1212.793068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.793068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.569656 (E_RNA) where: Base-Base interactions energy: -719.102 where: short stacking energy: -331.545 Base-Backbone interact. energy: -3.124 local terms energy: -491.343089 where: bonds (distance) C4'-P energy: -128.761 bonds (distance) P-C4' energy: -156.460 flat angles C4'-P-C4' energy: -100.866 flat angles P-C4'-P energy: -85.930 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -3027.205483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.205483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.953690 (E_RNA) where: Base-Base interactions energy: -2137.904 where: short stacking energy: -883.349 Base-Backbone interact. energy: -1.246 local terms energy: -888.803903 where: bonds (distance) C4'-P energy: -167.900 bonds (distance) P-C4' energy: -163.612 flat angles C4'-P-C4' energy: -194.276 flat angles P-C4'-P energy: -128.710 tors. eta vs tors. theta energy: -234.305 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2915.707731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.707731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.214406 (E_RNA) where: Base-Base interactions energy: -2010.787 where: short stacking energy: -863.101 Base-Backbone interact. energy: 0.305 local terms energy: -905.732670 where: bonds (distance) C4'-P energy: -168.608 bonds (distance) P-C4' energy: -163.972 flat angles C4'-P-C4' energy: -188.307 flat angles P-C4'-P energy: -131.078 tors. eta vs tors. theta energy: -253.768 Dist. restrs. and SS energy: 0.507 (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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2793.574704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.574704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.685472 (E_RNA) where: Base-Base interactions energy: -1960.828 where: short stacking energy: -822.589 Base-Backbone interact. energy: -2.911 local terms energy: -830.946580 where: bonds (distance) C4'-P energy: -143.186 bonds (distance) P-C4' energy: -158.201 flat angles C4'-P-C4' energy: -176.519 flat angles P-C4'-P energy: -121.908 tors. eta vs tors. theta energy: -231.133 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2728.687038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.687038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.576344 (E_RNA) where: Base-Base interactions energy: -1906.402 where: short stacking energy: -845.173 Base-Backbone interact. energy: -3.017 local terms energy: -820.158069 where: bonds (distance) C4'-P energy: -136.676 bonds (distance) P-C4' energy: -162.281 flat angles C4'-P-C4' energy: -168.601 flat angles P-C4'-P energy: -113.179 tors. eta vs tors. theta energy: -239.422 Dist. restrs. and SS energy: 0.889 (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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2582.958824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.958824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.254584 (E_RNA) where: Base-Base interactions energy: -1806.752 where: short stacking energy: -739.317 Base-Backbone interact. energy: -2.318 local terms energy: -774.184824 where: bonds (distance) C4'-P energy: -136.005 bonds (distance) P-C4' energy: -145.160 flat angles C4'-P-C4' energy: -169.920 flat angles P-C4'-P energy: -118.775 tors. eta vs tors. theta energy: -204.324 Dist. restrs. and SS energy: 0.296 (S_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: 475 Temperature: 1.150000 Total energy: -2481.254555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.254555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.711474 (E_RNA) where: Base-Base interactions energy: -1707.651 where: short stacking energy: -748.778 Base-Backbone interact. energy: 2.163 local terms energy: -776.223954 where: bonds (distance) C4'-P energy: -135.464 bonds (distance) P-C4' energy: -133.342 flat angles C4'-P-C4' energy: -177.314 flat angles P-C4'-P energy: -110.786 tors. eta vs tors. theta energy: -219.319 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2222.813680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.813680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.073782 (E_RNA) where: Base-Base interactions energy: -1504.653 where: short stacking energy: -647.899 Base-Backbone interact. energy: -0.978 local terms energy: -718.442765 where: bonds (distance) C4'-P energy: -149.923 bonds (distance) P-C4' energy: -136.777 flat angles C4'-P-C4' energy: -162.621 flat angles P-C4'-P energy: -105.764 tors. eta vs tors. theta energy: -163.356 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1897.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.405891 (E_RNA) where: Base-Base interactions energy: -1266.633 where: short stacking energy: -545.363 Base-Backbone interact. energy: -1.175 local terms energy: -630.597737 where: bonds (distance) C4'-P energy: -127.011 bonds (distance) P-C4' energy: -157.258 flat angles C4'-P-C4' energy: -141.470 flat angles P-C4'-P energy: -75.951 tors. eta vs tors. theta energy: -128.907 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1633.169892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.169892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.301210 (E_RNA) where: Base-Base interactions energy: -1084.902 where: short stacking energy: -499.247 Base-Backbone interact. energy: -0.193 local terms energy: -549.206659 where: bonds (distance) C4'-P energy: -116.135 bonds (distance) P-C4' energy: -128.905 flat angles C4'-P-C4' energy: -137.168 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -99.887 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1196.637593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.637593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.040603 (E_RNA) where: Base-Base interactions energy: -694.870 where: short stacking energy: -369.048 Base-Backbone interact. energy: 0.131 local terms energy: -503.301533 where: bonds (distance) C4'-P energy: -124.700 bonds (distance) P-C4' energy: -143.628 flat angles C4'-P-C4' energy: -128.431 flat angles P-C4'-P energy: -75.258 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -3044.031758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.031758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.688320 (E_RNA) where: Base-Base interactions energy: -2153.920 where: short stacking energy: -888.666 Base-Backbone interact. energy: -6.336 local terms energy: -884.432393 where: bonds (distance) C4'-P energy: -161.779 bonds (distance) P-C4' energy: -173.476 flat angles C4'-P-C4' energy: -185.201 flat angles P-C4'-P energy: -133.946 tors. eta vs tors. theta energy: -230.030 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2939.148776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.148776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.575286 (E_RNA) where: Base-Base interactions energy: -2046.311 where: short stacking energy: -899.622 Base-Backbone interact. energy: 0.515 local terms energy: -893.779286 where: bonds (distance) C4'-P energy: -156.923 bonds (distance) P-C4' energy: -157.597 flat angles C4'-P-C4' energy: -201.348 flat angles P-C4'-P energy: -128.611 tors. eta vs tors. theta energy: -249.301 Dist. restrs. and SS energy: 0.427 (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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2827.903353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.903353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.494967 (E_RNA) where: Base-Base interactions energy: -1969.057 where: short stacking energy: -833.118 Base-Backbone interact. energy: -5.704 local terms energy: -853.734052 where: bonds (distance) C4'-P energy: -137.079 bonds (distance) P-C4' energy: -174.728 flat angles C4'-P-C4' energy: -187.718 flat angles P-C4'-P energy: -121.741 tors. eta vs tors. theta energy: -232.468 Dist. restrs. and SS energy: 0.592 (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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2667.652292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.652292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.069563 (E_RNA) where: Base-Base interactions energy: -1841.163 where: short stacking energy: -836.684 Base-Backbone interact. energy: -1.320 local terms energy: -825.586589 where: bonds (distance) C4'-P energy: -141.287 bonds (distance) P-C4' energy: -150.046 flat angles C4'-P-C4' energy: -185.110 flat angles P-C4'-P energy: -111.260 tors. eta vs tors. theta energy: -237.883 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2552.736415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.736415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.568118 (E_RNA) where: Base-Base interactions energy: -1773.448 where: short stacking energy: -736.428 Base-Backbone interact. energy: -1.037 local terms energy: -779.082374 where: bonds (distance) C4'-P energy: -148.388 bonds (distance) P-C4' energy: -147.339 flat angles C4'-P-C4' energy: -166.874 flat angles P-C4'-P energy: -127.563 tors. eta vs tors. theta energy: -188.919 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2508.999358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.999358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.546596 (E_RNA) where: Base-Base interactions energy: -1728.822 where: short stacking energy: -749.651 Base-Backbone interact. energy: -0.480 local terms energy: -780.244155 where: bonds (distance) C4'-P energy: -144.531 bonds (distance) P-C4' energy: -138.160 flat angles C4'-P-C4' energy: -181.471 flat angles P-C4'-P energy: -105.519 tors. eta vs tors. theta energy: -210.562 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2216.475783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.475783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.807151 (E_RNA) where: Base-Base interactions energy: -1513.006 where: short stacking energy: -664.610 Base-Backbone interact. energy: -3.075 local terms energy: -701.726294 where: bonds (distance) C4'-P energy: -120.821 bonds (distance) P-C4' energy: -147.449 flat angles C4'-P-C4' energy: -161.404 flat angles P-C4'-P energy: -110.546 tors. eta vs tors. theta energy: -161.507 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1971.356413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.356413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.893080 (E_RNA) where: Base-Base interactions energy: -1351.843 where: short stacking energy: -566.789 Base-Backbone interact. energy: -0.311 local terms energy: -620.739020 where: bonds (distance) C4'-P energy: -146.802 bonds (distance) P-C4' energy: -136.582 flat angles C4'-P-C4' energy: -141.566 flat angles P-C4'-P energy: -65.631 tors. eta vs tors. theta energy: -130.158 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1684.719651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.719651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.050841 (E_RNA) where: Base-Base interactions energy: -1094.582 where: short stacking energy: -525.735 Base-Backbone interact. energy: -0.954 local terms energy: -589.514559 where: bonds (distance) C4'-P energy: -117.290 bonds (distance) P-C4' energy: -139.977 flat angles C4'-P-C4' energy: -142.976 flat angles P-C4'-P energy: -89.866 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1253.707399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.707399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.283279 (E_RNA) where: Base-Base interactions energy: -733.419 where: short stacking energy: -364.109 Base-Backbone interact. energy: -2.233 local terms energy: -519.630801 where: bonds (distance) C4'-P energy: -110.727 bonds (distance) P-C4' energy: -132.061 flat angles C4'-P-C4' energy: -139.425 flat angles P-C4'-P energy: -69.272 tors. eta vs tors. theta energy: -68.145 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -3041.036625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.036625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.719140 (E_RNA) where: Base-Base interactions energy: -2167.081 where: short stacking energy: -893.047 Base-Backbone interact. energy: -2.151 local terms energy: -872.487854 where: bonds (distance) C4'-P energy: -163.215 bonds (distance) P-C4' energy: -167.609 flat angles C4'-P-C4' energy: -186.367 flat angles P-C4'-P energy: -130.012 tors. eta vs tors. theta energy: -225.284 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2901.832701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.832701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.144742 (E_RNA) where: Base-Base interactions energy: -2027.863 where: short stacking energy: -880.249 Base-Backbone interact. energy: -1.796 local terms energy: -872.486183 where: bonds (distance) C4'-P energy: -152.095 bonds (distance) P-C4' energy: -157.761 flat angles C4'-P-C4' energy: -174.869 flat angles P-C4'-P energy: -128.976 tors. eta vs tors. theta energy: -258.785 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2778.059846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.059846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.552953 (E_RNA) where: Base-Base interactions energy: -1934.409 where: short stacking energy: -827.334 Base-Backbone interact. energy: -3.861 local terms energy: -840.282417 where: bonds (distance) C4'-P energy: -143.020 bonds (distance) P-C4' energy: -170.044 flat angles C4'-P-C4' energy: -184.135 flat angles P-C4'-P energy: -110.279 tors. eta vs tors. theta energy: -232.803 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2664.473250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.473250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.585446 (E_RNA) where: Base-Base interactions energy: -1847.212 where: short stacking energy: -787.746 Base-Backbone interact. energy: 3.050 local terms energy: -821.423659 where: bonds (distance) C4'-P energy: -136.579 bonds (distance) P-C4' energy: -145.080 flat angles C4'-P-C4' energy: -175.856 flat angles P-C4'-P energy: -126.863 tors. eta vs tors. theta energy: -237.046 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2583.651734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.651734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.433826 (E_RNA) where: Base-Base interactions energy: -1819.141 where: short stacking energy: -734.769 Base-Backbone interact. energy: -0.549 local terms energy: -764.743106 where: bonds (distance) C4'-P energy: -138.967 bonds (distance) P-C4' energy: -144.887 flat angles C4'-P-C4' energy: -146.125 flat angles P-C4'-P energy: -121.303 tors. eta vs tors. theta energy: -213.462 Dist. restrs. and SS energy: 0.782 (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: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2500.889043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.889043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.476097 (E_RNA) where: Base-Base interactions energy: -1714.850 where: short stacking energy: -737.273 Base-Backbone interact. energy: 3.852 local terms energy: -790.478097 where: bonds (distance) C4'-P energy: -160.615 bonds (distance) P-C4' energy: -136.785 flat angles C4'-P-C4' energy: -157.623 flat angles P-C4'-P energy: -121.526 tors. eta vs tors. theta energy: -213.929 Dist. restrs. and SS energy: 0.587 (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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2218.146791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.146791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.054471 (E_RNA) where: Base-Base interactions energy: -1527.169 where: short stacking energy: -649.775 Base-Backbone interact. energy: 0.565 local terms energy: -692.451368 where: bonds (distance) C4'-P energy: -122.658 bonds (distance) P-C4' energy: -139.993 flat angles C4'-P-C4' energy: -160.082 flat angles P-C4'-P energy: -100.939 tors. eta vs tors. theta energy: -168.779 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1960.664202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.664202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.136868 (E_RNA) where: Base-Base interactions energy: -1307.324 where: short stacking energy: -560.708 Base-Backbone interact. energy: 1.687 local terms energy: -656.499836 where: bonds (distance) C4'-P energy: -139.941 bonds (distance) P-C4' energy: -139.239 flat angles C4'-P-C4' energy: -156.539 flat angles P-C4'-P energy: -82.675 tors. eta vs tors. theta energy: -138.106 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1625.527127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.527127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.384327 (E_RNA) where: Base-Base interactions energy: -1042.622 where: short stacking energy: -453.531 Base-Backbone interact. energy: 3.805 local terms energy: -587.567817 where: bonds (distance) C4'-P energy: -129.092 bonds (distance) P-C4' energy: -156.828 flat angles C4'-P-C4' energy: -140.146 flat angles P-C4'-P energy: -90.313 tors. eta vs tors. theta energy: -71.188 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1236.846760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.846760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.560739 (E_RNA) where: Base-Base interactions energy: -747.243 where: short stacking energy: -378.097 Base-Backbone interact. energy: -0.313 local terms energy: -490.004526 where: bonds (distance) C4'-P energy: -127.458 bonds (distance) P-C4' energy: -123.438 flat angles C4'-P-C4' energy: -128.655 flat angles P-C4'-P energy: -68.332 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -3017.830770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.830770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.571630 (E_RNA) where: Base-Base interactions energy: -2138.318 where: short stacking energy: -899.960 Base-Backbone interact. energy: 0.072 local terms energy: -880.325278 where: bonds (distance) C4'-P energy: -157.786 bonds (distance) P-C4' energy: -175.126 flat angles C4'-P-C4' energy: -180.770 flat angles P-C4'-P energy: -130.499 tors. eta vs tors. theta energy: -236.145 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2913.705494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.705494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.062293 (E_RNA) where: Base-Base interactions energy: -2040.170 where: short stacking energy: -865.232 Base-Backbone interact. energy: -3.898 local terms energy: -869.994208 where: bonds (distance) C4'-P energy: -159.446 bonds (distance) P-C4' energy: -150.460 flat angles C4'-P-C4' energy: -179.031 flat angles P-C4'-P energy: -128.220 tors. eta vs tors. theta energy: -252.837 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2797.487160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.487160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.119328 (E_RNA) where: Base-Base interactions energy: -1952.403 where: short stacking energy: -795.894 Base-Backbone interact. energy: 0.376 local terms energy: -846.092209 where: bonds (distance) C4'-P energy: -156.299 bonds (distance) P-C4' energy: -160.049 flat angles C4'-P-C4' energy: -192.451 flat angles P-C4'-P energy: -123.460 tors. eta vs tors. theta energy: -213.835 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2722.662830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.662830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.819292 (E_RNA) where: Base-Base interactions energy: -1906.385 where: short stacking energy: -810.281 Base-Backbone interact. energy: -1.302 local terms energy: -816.132599 where: bonds (distance) C4'-P energy: -135.989 bonds (distance) P-C4' energy: -154.331 flat angles C4'-P-C4' energy: -176.222 flat angles P-C4'-P energy: -112.510 tors. eta vs tors. theta energy: -237.081 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2584.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.592617 (E_RNA) where: Base-Base interactions energy: -1825.283 where: short stacking energy: -758.124 Base-Backbone interact. energy: 3.452 local terms energy: -762.761459 where: bonds (distance) C4'-P energy: -134.857 bonds (distance) P-C4' energy: -148.560 flat angles C4'-P-C4' energy: -158.276 flat angles P-C4'-P energy: -105.529 tors. eta vs tors. theta energy: -215.539 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2478.576016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.576016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.966154 (E_RNA) where: Base-Base interactions energy: -1724.695 where: short stacking energy: -734.301 Base-Backbone interact. energy: -1.775 local terms energy: -752.496112 where: bonds (distance) C4'-P energy: -125.640 bonds (distance) P-C4' energy: -148.675 flat angles C4'-P-C4' energy: -173.945 flat angles P-C4'-P energy: -115.940 tors. eta vs tors. theta energy: -188.297 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2210.807991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.807991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.328541 (E_RNA) where: Base-Base interactions energy: -1507.469 where: short stacking energy: -634.112 Base-Backbone interact. energy: 1.784 local terms energy: -706.643379 where: bonds (distance) C4'-P energy: -132.560 bonds (distance) P-C4' energy: -142.350 flat angles C4'-P-C4' energy: -165.753 flat angles P-C4'-P energy: -107.104 tors. eta vs tors. theta energy: -158.877 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1939.273274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.273274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.851583 (E_RNA) where: Base-Base interactions energy: -1311.363 where: short stacking energy: -560.011 Base-Backbone interact. energy: 3.522 local terms energy: -633.011321 where: bonds (distance) C4'-P energy: -144.513 bonds (distance) P-C4' energy: -125.208 flat angles C4'-P-C4' energy: -154.728 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -129.978 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1664.292306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.292306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.314883 (E_RNA) where: Base-Base interactions energy: -1070.609 where: short stacking energy: -476.589 Base-Backbone interact. energy: -2.643 local terms energy: -592.063082 where: bonds (distance) C4'-P energy: -125.878 bonds (distance) P-C4' energy: -132.604 flat angles C4'-P-C4' energy: -147.558 flat angles P-C4'-P energy: -92.204 tors. eta vs tors. theta energy: -93.820 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1275.500039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.500039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.472422 (E_RNA) where: Base-Base interactions energy: -769.535 where: short stacking energy: -389.154 Base-Backbone interact. energy: -4.232 local terms energy: -502.705352 where: bonds (distance) C4'-P energy: -103.524 bonds (distance) P-C4' energy: -158.102 flat angles C4'-P-C4' energy: -137.619 flat angles P-C4'-P energy: -78.154 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -3057.081281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.081281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.610943 (E_RNA) where: Base-Base interactions energy: -2158.212 where: short stacking energy: -888.510 Base-Backbone interact. energy: -0.985 local terms energy: -898.413803 where: bonds (distance) C4'-P energy: -159.885 bonds (distance) P-C4' energy: -166.721 flat angles C4'-P-C4' energy: -197.907 flat angles P-C4'-P energy: -127.806 tors. eta vs tors. theta energy: -246.095 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2862.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.060316 (E_RNA) where: Base-Base interactions energy: -2001.042 where: short stacking energy: -836.294 Base-Backbone interact. energy: -3.549 local terms energy: -858.469493 where: bonds (distance) C4'-P energy: -149.053 bonds (distance) P-C4' energy: -174.980 flat angles C4'-P-C4' energy: -192.359 flat angles P-C4'-P energy: -120.945 tors. eta vs tors. theta energy: -221.132 Dist. restrs. and SS energy: 0.542 (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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2887.136001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.136001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.854289 (E_RNA) where: Base-Base interactions energy: -2027.654 where: short stacking energy: -869.812 Base-Backbone interact. energy: -1.277 local terms energy: -858.922952 where: bonds (distance) C4'-P energy: -159.550 bonds (distance) P-C4' energy: -153.897 flat angles C4'-P-C4' energy: -177.372 flat angles P-C4'-P energy: -119.237 tors. eta vs tors. theta energy: -248.866 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2704.542235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.542235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.221867 (E_RNA) where: Base-Base interactions energy: -1880.951 where: short stacking energy: -815.543 Base-Backbone interact. energy: 0.215 local terms energy: -824.486203 where: bonds (distance) C4'-P energy: -139.948 bonds (distance) P-C4' energy: -157.970 flat angles C4'-P-C4' energy: -169.851 flat angles P-C4'-P energy: -112.077 tors. eta vs tors. theta energy: -244.640 Dist. restrs. and SS energy: 0.680 (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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2571.915140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.915140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.406279 (E_RNA) where: Base-Base interactions energy: -1783.923 where: short stacking energy: -756.770 Base-Backbone interact. energy: -3.961 local terms energy: -784.521659 where: bonds (distance) C4'-P energy: -150.071 bonds (distance) P-C4' energy: -144.550 flat angles C4'-P-C4' energy: -174.868 flat angles P-C4'-P energy: -105.028 tors. eta vs tors. theta energy: -210.005 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2510.595495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.595495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.274697 (E_RNA) where: Base-Base interactions energy: -1723.426 where: short stacking energy: -726.727 Base-Backbone interact. energy: -2.753 local terms energy: -785.096155 where: bonds (distance) C4'-P energy: -142.135 bonds (distance) P-C4' energy: -149.763 flat angles C4'-P-C4' energy: -166.488 flat angles P-C4'-P energy: -116.614 tors. eta vs tors. theta energy: -210.097 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2182.844314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.844314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.450566 (E_RNA) where: Base-Base interactions energy: -1484.369 where: short stacking energy: -652.080 Base-Backbone interact. energy: -2.130 local terms energy: -698.951618 where: bonds (distance) C4'-P energy: -137.373 bonds (distance) P-C4' energy: -152.815 flat angles C4'-P-C4' energy: -154.990 flat angles P-C4'-P energy: -101.513 tors. eta vs tors. theta energy: -152.260 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1954.159210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.159210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.783170 (E_RNA) where: Base-Base interactions energy: -1336.342 where: short stacking energy: -603.864 Base-Backbone interact. energy: 1.491 local terms energy: -619.931781 where: bonds (distance) C4'-P energy: -116.465 bonds (distance) P-C4' energy: -146.262 flat angles C4'-P-C4' energy: -140.069 flat angles P-C4'-P energy: -82.299 tors. eta vs tors. theta energy: -134.837 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1692.628673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.628673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.300650 (E_RNA) where: Base-Base interactions energy: -1098.564 where: short stacking energy: -517.295 Base-Backbone interact. energy: -0.982 local terms energy: -593.754269 where: bonds (distance) C4'-P energy: -112.005 bonds (distance) P-C4' energy: -149.307 flat angles C4'-P-C4' energy: -139.858 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -110.917 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1237.134542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.134542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.092890 (E_RNA) where: Base-Base interactions energy: -733.408 where: short stacking energy: -392.245 Base-Backbone interact. energy: -5.495 local terms energy: -499.189970 where: bonds (distance) C4'-P energy: -129.299 bonds (distance) P-C4' energy: -118.171 flat angles C4'-P-C4' energy: -136.081 flat angles P-C4'-P energy: -72.926 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -3089.673099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.673099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.856252 (E_RNA) where: Base-Base interactions energy: -2209.999 where: short stacking energy: -879.583 Base-Backbone interact. energy: -0.291 local terms energy: -879.566103 where: bonds (distance) C4'-P energy: -154.752 bonds (distance) P-C4' energy: -171.725 flat angles C4'-P-C4' energy: -187.337 flat angles P-C4'-P energy: -126.572 tors. eta vs tors. theta energy: -239.180 Dist. restrs. and SS energy: 0.183 (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: 480 Temperature: 0.950000 Total energy: -2878.800254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.800254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.138882 (E_RNA) where: Base-Base interactions energy: -2030.767 where: short stacking energy: -876.316 Base-Backbone interact. energy: -2.124 local terms energy: -846.247270 where: bonds (distance) C4'-P energy: -157.733 bonds (distance) P-C4' energy: -163.446 flat angles C4'-P-C4' energy: -176.824 flat angles P-C4'-P energy: -116.371 tors. eta vs tors. theta energy: -231.873 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2826.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.274567 (E_RNA) where: Base-Base interactions energy: -1985.162 where: short stacking energy: -850.191 Base-Backbone interact. energy: -2.856 local terms energy: -839.256997 where: bonds (distance) C4'-P energy: -149.809 bonds (distance) P-C4' energy: -157.591 flat angles C4'-P-C4' energy: -182.698 flat angles P-C4'-P energy: -96.554 tors. eta vs tors. theta energy: -252.605 Dist. restrs. and SS energy: 0.365 (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: 480 Temperature: 1.050000 Total energy: -2771.950283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.950283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.703613 (E_RNA) where: Base-Base interactions energy: -1934.856 where: short stacking energy: -836.134 Base-Backbone interact. energy: 3.083 local terms energy: -840.930381 where: bonds (distance) C4'-P energy: -148.029 bonds (distance) P-C4' energy: -154.014 flat angles C4'-P-C4' energy: -185.390 flat angles P-C4'-P energy: -122.903 tors. eta vs tors. theta energy: -230.595 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2572.838194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.838194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.210608 (E_RNA) where: Base-Base interactions energy: -1757.246 where: short stacking energy: -780.956 Base-Backbone interact. energy: -2.286 local terms energy: -813.679046 where: bonds (distance) C4'-P energy: -151.912 bonds (distance) P-C4' energy: -150.667 flat angles C4'-P-C4' energy: -183.760 flat angles P-C4'-P energy: -112.491 tors. eta vs tors. theta energy: -214.850 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2455.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.525945 (E_RNA) where: Base-Base interactions energy: -1695.880 where: short stacking energy: -736.188 Base-Backbone interact. energy: -4.601 local terms energy: -756.044287 where: bonds (distance) C4'-P energy: -146.505 bonds (distance) P-C4' energy: -159.663 flat angles C4'-P-C4' energy: -154.709 flat angles P-C4'-P energy: -96.645 tors. eta vs tors. theta energy: -198.522 Dist. restrs. and SS energy: 0.952 (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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2265.394023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.394023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.027970 (E_RNA) where: Base-Base interactions energy: -1574.406 where: short stacking energy: -668.276 Base-Backbone interact. energy: -2.377 local terms energy: -689.245069 where: bonds (distance) C4'-P energy: -112.592 bonds (distance) P-C4' energy: -144.725 flat angles C4'-P-C4' energy: -162.837 flat angles P-C4'-P energy: -107.218 tors. eta vs tors. theta energy: -161.873 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1866.295522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.295522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.400436 (E_RNA) where: Base-Base interactions energy: -1243.601 where: short stacking energy: -548.212 Base-Backbone interact. energy: -2.214 local terms energy: -621.585836 where: bonds (distance) C4'-P energy: -135.636 bonds (distance) P-C4' energy: -134.958 flat angles C4'-P-C4' energy: -148.865 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -128.335 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1689.759298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.759298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.463684 (E_RNA) where: Base-Base interactions energy: -1095.678 where: short stacking energy: -527.054 Base-Backbone interact. energy: 6.162 local terms energy: -600.947271 where: bonds (distance) C4'-P energy: -131.771 bonds (distance) P-C4' energy: -128.271 flat angles C4'-P-C4' energy: -149.120 flat angles P-C4'-P energy: -78.811 tors. eta vs tors. theta energy: -112.974 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1347.795880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.795880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.226078 (E_RNA) where: Base-Base interactions energy: -807.465 where: short stacking energy: -366.438 Base-Backbone interact. energy: -2.288 local terms energy: -539.472504 where: bonds (distance) C4'-P energy: -123.583 bonds (distance) P-C4' energy: -141.778 flat angles C4'-P-C4' energy: -149.114 flat angles P-C4'-P energy: -83.427 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -3023.987675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.987675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.245057 (E_RNA) where: Base-Base interactions energy: -2136.256 where: short stacking energy: -894.497 Base-Backbone interact. energy: -0.836 local terms energy: -887.153495 where: bonds (distance) C4'-P energy: -160.762 bonds (distance) P-C4' energy: -172.740 flat angles C4'-P-C4' energy: -189.746 flat angles P-C4'-P energy: -124.833 tors. eta vs tors. theta energy: -239.072 Dist. restrs. and SS energy: 0.257 (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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2874.327874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.327874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.992779 (E_RNA) where: Base-Base interactions energy: -2010.722 where: short stacking energy: -830.151 Base-Backbone interact. energy: 0.319 local terms energy: -864.589691 where: bonds (distance) C4'-P energy: -147.151 bonds (distance) P-C4' energy: -176.408 flat angles C4'-P-C4' energy: -186.580 flat angles P-C4'-P energy: -122.074 tors. eta vs tors. theta energy: -232.378 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2808.652348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.652348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.808836 (E_RNA) where: Base-Base interactions energy: -1964.238 where: short stacking energy: -847.437 Base-Backbone interact. energy: -1.255 local terms energy: -844.316449 where: bonds (distance) C4'-P energy: -150.299 bonds (distance) P-C4' energy: -153.833 flat angles C4'-P-C4' energy: -187.882 flat angles P-C4'-P energy: -106.820 tors. eta vs tors. theta energy: -245.483 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2732.574090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.574090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.752370 (E_RNA) where: Base-Base interactions energy: -1890.819 where: short stacking energy: -801.811 Base-Backbone interact. energy: -2.797 local terms energy: -839.136942 where: bonds (distance) C4'-P energy: -154.863 bonds (distance) P-C4' energy: -147.255 flat angles C4'-P-C4' energy: -181.220 flat angles P-C4'-P energy: -122.926 tors. eta vs tors. theta energy: -232.872 Dist. restrs. and SS energy: 0.178 (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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2554.358357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.358357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.538181 (E_RNA) where: Base-Base interactions energy: -1759.797 where: short stacking energy: -726.640 Base-Backbone interact. energy: -2.167 local terms energy: -792.574180 where: bonds (distance) C4'-P energy: -136.554 bonds (distance) P-C4' energy: -160.336 flat angles C4'-P-C4' energy: -177.137 flat angles P-C4'-P energy: -115.577 tors. eta vs tors. theta energy: -202.970 Dist. restrs. and SS energy: 0.180 (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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2441.896422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.896422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.630768 (E_RNA) where: Base-Base interactions energy: -1710.489 where: short stacking energy: -710.708 Base-Backbone interact. energy: 1.085 local terms energy: -733.226679 where: bonds (distance) C4'-P energy: -107.936 bonds (distance) P-C4' energy: -157.504 flat angles C4'-P-C4' energy: -168.412 flat angles P-C4'-P energy: -114.845 tors. eta vs tors. theta energy: -184.529 Dist. restrs. and SS energy: 0.734 (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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2244.051922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.051922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.479512 (E_RNA) where: Base-Base interactions energy: -1555.257 where: short stacking energy: -657.333 Base-Backbone interact. energy: 1.505 local terms energy: -691.728151 where: bonds (distance) C4'-P energy: -140.465 bonds (distance) P-C4' energy: -137.938 flat angles C4'-P-C4' energy: -156.370 flat angles P-C4'-P energy: -103.396 tors. eta vs tors. theta energy: -153.560 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1854.672294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.672294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.133892 (E_RNA) where: Base-Base interactions energy: -1267.156 where: short stacking energy: -544.731 Base-Backbone interact. energy: -0.194 local terms energy: -587.783721 where: bonds (distance) C4'-P energy: -118.531 bonds (distance) P-C4' energy: -139.864 flat angles C4'-P-C4' energy: -138.954 flat angles P-C4'-P energy: -74.748 tors. eta vs tors. theta energy: -115.686 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1678.552281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.552281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.973598 (E_RNA) where: Base-Base interactions energy: -1087.855 where: short stacking energy: -478.099 Base-Backbone interact. energy: -0.296 local terms energy: -591.822277 where: bonds (distance) C4'-P energy: -134.688 bonds (distance) P-C4' energy: -136.829 flat angles C4'-P-C4' energy: -154.669 flat angles P-C4'-P energy: -84.984 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1321.452569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.452569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.207805 (E_RNA) where: Base-Base interactions energy: -808.822 where: short stacking energy: -393.997 Base-Backbone interact. energy: 5.027 local terms energy: -519.412936 where: bonds (distance) C4'-P energy: -141.510 bonds (distance) P-C4' energy: -121.895 flat angles C4'-P-C4' energy: -135.948 flat angles P-C4'-P energy: -74.858 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 1.755 (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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -3017.721037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.721037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.876042 (E_RNA) where: Base-Base interactions energy: -2164.932 where: short stacking energy: -900.508 Base-Backbone interact. energy: -2.739 local terms energy: -850.204314 where: bonds (distance) C4'-P energy: -152.422 bonds (distance) P-C4' energy: -147.690 flat angles C4'-P-C4' energy: -189.069 flat angles P-C4'-P energy: -121.035 tors. eta vs tors. theta energy: -239.988 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2913.004823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.004823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.418851 (E_RNA) where: Base-Base interactions energy: -2060.543 where: short stacking energy: -864.917 Base-Backbone interact. energy: -1.643 local terms energy: -851.233362 where: bonds (distance) C4'-P energy: -161.741 bonds (distance) P-C4' energy: -151.640 flat angles C4'-P-C4' energy: -188.929 flat angles P-C4'-P energy: -118.627 tors. eta vs tors. theta energy: -230.297 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2891.476528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.476528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.748478 (E_RNA) where: Base-Base interactions energy: -2011.397 where: short stacking energy: -867.367 Base-Backbone interact. energy: -4.401 local terms energy: -875.950474 where: bonds (distance) C4'-P energy: -163.967 bonds (distance) P-C4' energy: -152.141 flat angles C4'-P-C4' energy: -192.225 flat angles P-C4'-P energy: -118.679 tors. eta vs tors. theta energy: -248.938 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2698.054599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.054599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.003243 (E_RNA) where: Base-Base interactions energy: -1850.795 where: short stacking energy: -797.753 Base-Backbone interact. energy: 0.028 local terms energy: -848.236512 where: bonds (distance) C4'-P energy: -151.090 bonds (distance) P-C4' energy: -162.317 flat angles C4'-P-C4' energy: -176.362 flat angles P-C4'-P energy: -125.653 tors. eta vs tors. theta energy: -232.815 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2531.840546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.538689 (E_RNA) where: Base-Base interactions energy: -1765.780 where: short stacking energy: -745.897 Base-Backbone interact. energy: -2.735 local terms energy: -764.023417 where: bonds (distance) C4'-P energy: -147.064 bonds (distance) P-C4' energy: -140.276 flat angles C4'-P-C4' energy: -174.382 flat angles P-C4'-P energy: -110.383 tors. eta vs tors. theta energy: -191.918 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2431.347651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.347651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.110633 (E_RNA) where: Base-Base interactions energy: -1689.594 where: short stacking energy: -705.771 Base-Backbone interact. energy: -0.794 local terms energy: -741.722650 where: bonds (distance) C4'-P energy: -142.046 bonds (distance) P-C4' energy: -152.014 flat angles C4'-P-C4' energy: -158.135 flat angles P-C4'-P energy: -104.152 tors. eta vs tors. theta energy: -185.375 Dist. restrs. and SS energy: 0.763 (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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2241.474377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.474377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.275623 (E_RNA) where: Base-Base interactions energy: -1574.895 where: short stacking energy: -661.012 Base-Backbone interact. energy: 1.969 local terms energy: -670.349685 where: bonds (distance) C4'-P energy: -130.484 bonds (distance) P-C4' energy: -123.933 flat angles C4'-P-C4' energy: -149.385 flat angles P-C4'-P energy: -110.366 tors. eta vs tors. theta energy: -156.182 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1782.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.484594 (E_RNA) where: Base-Base interactions energy: -1167.218 where: short stacking energy: -529.267 Base-Backbone interact. energy: 5.930 local terms energy: -622.196470 where: bonds (distance) C4'-P energy: -110.879 bonds (distance) P-C4' energy: -146.843 flat angles C4'-P-C4' energy: -130.079 flat angles P-C4'-P energy: -110.523 tors. eta vs tors. theta energy: -123.873 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1712.546052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.546052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.147560 (E_RNA) where: Base-Base interactions energy: -1128.335 where: short stacking energy: -491.297 Base-Backbone interact. energy: -1.722 local terms energy: -583.090793 where: bonds (distance) C4'-P energy: -115.353 bonds (distance) P-C4' energy: -133.718 flat angles C4'-P-C4' energy: -142.289 flat angles P-C4'-P energy: -101.785 tors. eta vs tors. theta energy: -89.946 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1329.950054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.950054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.767205 (E_RNA) where: Base-Base interactions energy: -852.452 where: short stacking energy: -420.864 Base-Backbone interact. energy: 3.006 local terms energy: -481.321436 where: bonds (distance) C4'-P energy: -110.106 bonds (distance) P-C4' energy: -118.349 flat angles C4'-P-C4' energy: -117.629 flat angles P-C4'-P energy: -78.908 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: 0.817 (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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -3044.985379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.985379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.072578 (E_RNA) where: Base-Base interactions energy: -2171.802 where: short stacking energy: -881.485 Base-Backbone interact. energy: -7.242 local terms energy: -866.028258 where: bonds (distance) C4'-P energy: -159.840 bonds (distance) P-C4' energy: -169.123 flat angles C4'-P-C4' energy: -186.041 flat angles P-C4'-P energy: -113.794 tors. eta vs tors. theta energy: -237.231 Dist. restrs. and SS energy: 0.087 (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: 483 Temperature: 0.950000 Total energy: -2920.176990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.176990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.737164 (E_RNA) where: Base-Base interactions energy: -2053.977 where: short stacking energy: -870.012 Base-Backbone interact. energy: -0.362 local terms energy: -866.397921 where: bonds (distance) C4'-P energy: -149.848 bonds (distance) P-C4' energy: -153.171 flat angles C4'-P-C4' energy: -184.395 flat angles P-C4'-P energy: -131.484 tors. eta vs tors. theta energy: -247.500 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2864.303065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.303065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.471013 (E_RNA) where: Base-Base interactions energy: -2028.965 where: short stacking energy: -858.864 Base-Backbone interact. energy: -4.065 local terms energy: -831.441360 where: bonds (distance) C4'-P energy: -152.067 bonds (distance) P-C4' energy: -162.713 flat angles C4'-P-C4' energy: -167.052 flat angles P-C4'-P energy: -121.922 tors. eta vs tors. theta energy: -227.688 Dist. restrs. and SS energy: 0.168 (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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2750.932637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.932637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.365936 (E_RNA) where: Base-Base interactions energy: -1917.903 where: short stacking energy: -798.390 Base-Backbone interact. energy: 1.911 local terms energy: -835.374332 where: bonds (distance) C4'-P energy: -152.485 bonds (distance) P-C4' energy: -150.542 flat angles C4'-P-C4' energy: -189.773 flat angles P-C4'-P energy: -113.184 tors. eta vs tors. theta energy: -229.391 Dist. restrs. and SS energy: 0.433 (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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2527.504793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.504793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.980869 (E_RNA) where: Base-Base interactions energy: -1782.048 where: short stacking energy: -761.737 Base-Backbone interact. energy: -1.572 local terms energy: -744.360649 where: bonds (distance) C4'-P energy: -136.822 bonds (distance) P-C4' energy: -134.458 flat angles C4'-P-C4' energy: -170.023 flat angles P-C4'-P energy: -97.483 tors. eta vs tors. theta energy: -205.575 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2346.335108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.828122 (E_RNA) where: Base-Base interactions energy: -1640.373 where: short stacking energy: -686.492 Base-Backbone interact. energy: 4.525 local terms energy: -710.979666 where: bonds (distance) C4'-P energy: -148.348 bonds (distance) P-C4' energy: -132.880 flat angles C4'-P-C4' energy: -163.037 flat angles P-C4'-P energy: -88.513 tors. eta vs tors. theta energy: -178.201 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2250.576223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.576223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.839744 (E_RNA) where: Base-Base interactions energy: -1562.263 where: short stacking energy: -679.342 Base-Backbone interact. energy: -2.771 local terms energy: -686.805153 where: bonds (distance) C4'-P energy: -119.985 bonds (distance) P-C4' energy: -142.218 flat angles C4'-P-C4' energy: -132.443 flat angles P-C4'-P energy: -108.817 tors. eta vs tors. theta energy: -183.342 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1761.098918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.098918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.999717 (E_RNA) where: Base-Base interactions energy: -1171.325 where: short stacking energy: -505.450 Base-Backbone interact. energy: -5.302 local terms energy: -585.372561 where: bonds (distance) C4'-P energy: -123.829 bonds (distance) P-C4' energy: -138.650 flat angles C4'-P-C4' energy: -135.611 flat angles P-C4'-P energy: -88.576 tors. eta vs tors. theta energy: -98.708 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1660.259427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.259427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.795902 (E_RNA) where: Base-Base interactions energy: -1117.934 where: short stacking energy: -485.478 Base-Backbone interact. energy: -2.968 local terms energy: -539.893431 where: bonds (distance) C4'-P energy: -129.125 bonds (distance) P-C4' energy: -136.644 flat angles C4'-P-C4' energy: -124.861 flat angles P-C4'-P energy: -67.950 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1351.170279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.170279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.981841 (E_RNA) where: Base-Base interactions energy: -833.448 where: short stacking energy: -365.860 Base-Backbone interact. energy: 6.223 local terms energy: -524.756566 where: bonds (distance) C4'-P energy: -134.025 bonds (distance) P-C4' energy: -136.193 flat angles C4'-P-C4' energy: -138.030 flat angles P-C4'-P energy: -63.061 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -3061.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.984640 (E_RNA) where: Base-Base interactions energy: -2167.200 where: short stacking energy: -903.365 Base-Backbone interact. energy: -3.804 local terms energy: -890.981150 where: bonds (distance) C4'-P energy: -155.852 bonds (distance) P-C4' energy: -164.486 flat angles C4'-P-C4' energy: -189.140 flat angles P-C4'-P energy: -147.301 tors. eta vs tors. theta energy: -234.202 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2951.250083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.250083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.688374 (E_RNA) where: Base-Base interactions energy: -2064.457 where: short stacking energy: -839.959 Base-Backbone interact. energy: -3.726 local terms energy: -883.505034 where: bonds (distance) C4'-P energy: -156.905 bonds (distance) P-C4' energy: -170.137 flat angles C4'-P-C4' energy: -193.899 flat angles P-C4'-P energy: -126.795 tors. eta vs tors. theta energy: -235.770 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2873.277228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.277228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.938854 (E_RNA) where: Base-Base interactions energy: -2025.870 where: short stacking energy: -840.837 Base-Backbone interact. energy: -1.196 local terms energy: -846.873158 where: bonds (distance) C4'-P energy: -149.209 bonds (distance) P-C4' energy: -166.127 flat angles C4'-P-C4' energy: -190.359 flat angles P-C4'-P energy: -105.353 tors. eta vs tors. theta energy: -235.825 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2765.849531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.849531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.323528 (E_RNA) where: Base-Base interactions energy: -1907.434 where: short stacking energy: -808.848 Base-Backbone interact. energy: -3.732 local terms energy: -855.157089 where: bonds (distance) C4'-P energy: -145.945 bonds (distance) P-C4' energy: -172.076 flat angles C4'-P-C4' energy: -190.809 flat angles P-C4'-P energy: -119.834 tors. eta vs tors. theta energy: -226.494 Dist. restrs. and SS energy: 0.474 (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: 484 Temperature: 1.100000 Total energy: -2547.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.958310 (E_RNA) where: Base-Base interactions energy: -1788.698 where: short stacking energy: -755.108 Base-Backbone interact. energy: 5.746 local terms energy: -765.006351 where: bonds (distance) C4'-P energy: -152.869 bonds (distance) P-C4' energy: -148.008 flat angles C4'-P-C4' energy: -168.366 flat angles P-C4'-P energy: -82.959 tors. eta vs tors. theta energy: -212.805 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2368.655691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.655691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.455311 (E_RNA) where: Base-Base interactions energy: -1638.619 where: short stacking energy: -715.471 Base-Backbone interact. energy: -2.192 local terms energy: -728.644407 where: bonds (distance) C4'-P energy: -130.817 bonds (distance) P-C4' energy: -141.785 flat angles C4'-P-C4' energy: -154.467 flat angles P-C4'-P energy: -101.590 tors. eta vs tors. theta energy: -199.985 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2224.799240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.799240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.052263 (E_RNA) where: Base-Base interactions energy: -1494.104 where: short stacking energy: -636.554 Base-Backbone interact. energy: -0.078 local terms energy: -731.869676 where: bonds (distance) C4'-P energy: -141.623 bonds (distance) P-C4' energy: -164.231 flat angles C4'-P-C4' energy: -156.789 flat angles P-C4'-P energy: -95.369 tors. eta vs tors. theta energy: -173.858 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1890.796032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.796032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.655253 (E_RNA) where: Base-Base interactions energy: -1256.172 where: short stacking energy: -593.753 Base-Backbone interact. energy: -1.428 local terms energy: -635.055050 where: bonds (distance) C4'-P energy: -133.657 bonds (distance) P-C4' energy: -134.362 flat angles C4'-P-C4' energy: -146.417 flat angles P-C4'-P energy: -81.547 tors. eta vs tors. theta energy: -139.072 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1591.763298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.763298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.556742 (E_RNA) where: Base-Base interactions energy: -1028.855 where: short stacking energy: -463.199 Base-Backbone interact. energy: -0.119 local terms energy: -563.582747 where: bonds (distance) C4'-P energy: -127.109 bonds (distance) P-C4' energy: -143.566 flat angles C4'-P-C4' energy: -127.057 flat angles P-C4'-P energy: -78.112 tors. eta vs tors. theta energy: -87.739 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1277.938978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.938978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.786416 (E_RNA) where: Base-Base interactions energy: -779.777 where: short stacking energy: -359.617 Base-Backbone interact. energy: -2.454 local terms energy: -496.555328 where: bonds (distance) C4'-P energy: -120.594 bonds (distance) P-C4' energy: -143.473 flat angles C4'-P-C4' energy: -124.592 flat angles P-C4'-P energy: -81.843 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -3064.226385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.226385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.653726 (E_RNA) where: Base-Base interactions energy: -2172.939 where: short stacking energy: -892.742 Base-Backbone interact. energy: -6.248 local terms energy: -885.466078 where: bonds (distance) C4'-P energy: -147.635 bonds (distance) P-C4' energy: -174.151 flat angles C4'-P-C4' energy: -196.816 flat angles P-C4'-P energy: -119.734 tors. eta vs tors. theta energy: -247.130 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2946.604746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.604746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.285252 (E_RNA) where: Base-Base interactions energy: -2080.178 where: short stacking energy: -899.768 Base-Backbone interact. energy: -1.842 local terms energy: -865.265434 where: bonds (distance) C4'-P energy: -149.526 bonds (distance) P-C4' energy: -157.574 flat angles C4'-P-C4' energy: -180.815 flat angles P-C4'-P energy: -120.656 tors. eta vs tors. theta energy: -256.694 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2841.887468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.887468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.971639 (E_RNA) where: Base-Base interactions energy: -1991.586 where: short stacking energy: -821.219 Base-Backbone interact. energy: -2.795 local terms energy: -847.590402 where: bonds (distance) C4'-P energy: -156.597 bonds (distance) P-C4' energy: -156.887 flat angles C4'-P-C4' energy: -186.183 flat angles P-C4'-P energy: -110.783 tors. eta vs tors. theta energy: -237.139 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2731.826195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.826195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.211968 (E_RNA) where: Base-Base interactions energy: -1894.266 where: short stacking energy: -806.957 Base-Backbone interact. energy: -4.280 local terms energy: -833.665915 where: bonds (distance) C4'-P energy: -153.464 bonds (distance) P-C4' energy: -164.703 flat angles C4'-P-C4' energy: -176.867 flat angles P-C4'-P energy: -111.752 tors. eta vs tors. theta energy: -226.880 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2509.545137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.545137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.992927 (E_RNA) where: Base-Base interactions energy: -1730.297 where: short stacking energy: -754.249 Base-Backbone interact. energy: -5.437 local terms energy: -774.258923 where: bonds (distance) C4'-P energy: -134.840 bonds (distance) P-C4' energy: -171.982 flat angles C4'-P-C4' energy: -159.662 flat angles P-C4'-P energy: -110.058 tors. eta vs tors. theta energy: -197.717 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2383.043272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.043272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.184302 (E_RNA) where: Base-Base interactions energy: -1631.755 where: short stacking energy: -727.690 Base-Backbone interact. energy: -3.867 local terms energy: -747.562175 where: bonds (distance) C4'-P energy: -144.763 bonds (distance) P-C4' energy: -140.144 flat angles C4'-P-C4' energy: -162.398 flat angles P-C4'-P energy: -103.726 tors. eta vs tors. theta energy: -196.531 Dist. restrs. and SS energy: 0.141 (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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2246.803469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.803469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.053561 (E_RNA) where: Base-Base interactions energy: -1575.271 where: short stacking energy: -684.683 Base-Backbone interact. energy: -0.243 local terms energy: -672.539487 where: bonds (distance) C4'-P energy: -133.760 bonds (distance) P-C4' energy: -124.454 flat angles C4'-P-C4' energy: -152.587 flat angles P-C4'-P energy: -88.355 tors. eta vs tors. theta energy: -173.385 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1775.626914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.626914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.585490 (E_RNA) where: Base-Base interactions energy: -1179.228 where: short stacking energy: -549.469 Base-Backbone interact. energy: -3.421 local terms energy: -593.936989 where: bonds (distance) C4'-P energy: -123.444 bonds (distance) P-C4' energy: -129.342 flat angles C4'-P-C4' energy: -139.667 flat angles P-C4'-P energy: -86.885 tors. eta vs tors. theta energy: -114.600 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1663.076256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.076256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.657111 (E_RNA) where: Base-Base interactions energy: -1085.629 where: short stacking energy: -488.116 Base-Backbone interact. energy: 5.313 local terms energy: -583.341400 where: bonds (distance) C4'-P energy: -126.802 bonds (distance) P-C4' energy: -150.745 flat angles C4'-P-C4' energy: -135.684 flat angles P-C4'-P energy: -75.453 tors. eta vs tors. theta energy: -94.657 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1355.972109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.972109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.162897 (E_RNA) where: Base-Base interactions energy: -840.586 where: short stacking energy: -389.142 Base-Backbone interact. energy: -3.845 local terms energy: -512.732288 where: bonds (distance) C4'-P energy: -109.132 bonds (distance) P-C4' energy: -121.362 flat angles C4'-P-C4' energy: -131.454 flat angles P-C4'-P energy: -85.602 tors. eta vs tors. theta energy: -65.183 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -3045.667233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.267947 (E_RNA) where: Base-Base interactions energy: -2146.527 where: short stacking energy: -893.171 Base-Backbone interact. energy: -0.473 local terms energy: -899.267283 where: bonds (distance) C4'-P energy: -172.210 bonds (distance) P-C4' energy: -158.338 flat angles C4'-P-C4' energy: -196.446 flat angles P-C4'-P energy: -134.108 tors. eta vs tors. theta energy: -238.165 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2961.634534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.634534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.341109 (E_RNA) where: Base-Base interactions energy: -2085.499 where: short stacking energy: -921.397 Base-Backbone interact. energy: -0.726 local terms energy: -876.115793 where: bonds (distance) C4'-P energy: -158.373 bonds (distance) P-C4' energy: -157.809 flat angles C4'-P-C4' energy: -180.541 flat angles P-C4'-P energy: -117.960 tors. eta vs tors. theta energy: -261.433 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2870.242797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.242797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.826287 (E_RNA) where: Base-Base interactions energy: -2040.638 where: short stacking energy: -853.860 Base-Backbone interact. energy: -1.637 local terms energy: -828.551929 where: bonds (distance) C4'-P energy: -152.281 bonds (distance) P-C4' energy: -154.460 flat angles C4'-P-C4' energy: -171.953 flat angles P-C4'-P energy: -123.938 tors. eta vs tors. theta energy: -225.920 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2753.828382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.828382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.357697 (E_RNA) where: Base-Base interactions energy: -1954.941 where: short stacking energy: -819.005 Base-Backbone interact. energy: -4.455 local terms energy: -794.961261 where: bonds (distance) C4'-P energy: -139.705 bonds (distance) P-C4' energy: -135.270 flat angles C4'-P-C4' energy: -180.030 flat angles P-C4'-P energy: -112.558 tors. eta vs tors. theta energy: -227.399 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2481.395429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.016844 (E_RNA) where: Base-Base interactions energy: -1706.243 where: short stacking energy: -750.937 Base-Backbone interact. energy: -0.413 local terms energy: -775.360728 where: bonds (distance) C4'-P energy: -141.234 bonds (distance) P-C4' energy: -144.727 flat angles C4'-P-C4' energy: -175.079 flat angles P-C4'-P energy: -111.718 tors. eta vs tors. theta energy: -202.603 Dist. restrs. and SS energy: 0.621 (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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2442.330864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.330864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.001195 (E_RNA) where: Base-Base interactions energy: -1685.691 where: short stacking energy: -726.822 Base-Backbone interact. energy: -3.134 local terms energy: -755.176585 where: bonds (distance) C4'-P energy: -137.197 bonds (distance) P-C4' energy: -142.513 flat angles C4'-P-C4' energy: -176.390 flat angles P-C4'-P energy: -112.778 tors. eta vs tors. theta energy: -186.299 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2239.316141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.316141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.155119 (E_RNA) where: Base-Base interactions energy: -1530.370 where: short stacking energy: -673.996 Base-Backbone interact. energy: 1.373 local terms energy: -712.158450 where: bonds (distance) C4'-P energy: -133.045 bonds (distance) P-C4' energy: -152.285 flat angles C4'-P-C4' energy: -141.205 flat angles P-C4'-P energy: -113.193 tors. eta vs tors. theta energy: -172.430 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1804.353861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.353861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.380617 (E_RNA) where: Base-Base interactions energy: -1199.033 where: short stacking energy: -529.649 Base-Backbone interact. energy: -0.543 local terms energy: -605.805545 where: bonds (distance) C4'-P energy: -142.219 bonds (distance) P-C4' energy: -128.148 flat angles C4'-P-C4' energy: -142.323 flat angles P-C4'-P energy: -82.525 tors. eta vs tors. theta energy: -110.591 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1710.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.297242 (E_RNA) where: Base-Base interactions energy: -1143.323 where: short stacking energy: -512.315 Base-Backbone interact. energy: -1.742 local terms energy: -566.232589 where: bonds (distance) C4'-P energy: -118.181 bonds (distance) P-C4' energy: -123.748 flat angles C4'-P-C4' energy: -138.704 flat angles P-C4'-P energy: -84.161 tors. eta vs tors. theta energy: -101.438 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1393.251732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.251732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.319469 (E_RNA) where: Base-Base interactions energy: -870.217 where: short stacking energy: -396.269 Base-Backbone interact. energy: -1.124 local terms energy: -522.978564 where: bonds (distance) C4'-P energy: -122.672 bonds (distance) P-C4' energy: -124.096 flat angles C4'-P-C4' energy: -137.804 flat angles P-C4'-P energy: -88.036 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 1.068 (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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -3037.491388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.491388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.775174 (E_RNA) where: Base-Base interactions energy: -2145.189 where: short stacking energy: -874.749 Base-Backbone interact. energy: -0.479 local terms energy: -892.107236 where: bonds (distance) C4'-P energy: -177.886 bonds (distance) P-C4' energy: -178.525 flat angles C4'-P-C4' energy: -173.879 flat angles P-C4'-P energy: -124.583 tors. eta vs tors. theta energy: -237.235 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2933.639752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.639752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.186332 (E_RNA) where: Base-Base interactions energy: -2045.236 where: short stacking energy: -889.342 Base-Backbone interact. energy: -0.028 local terms energy: -888.921542 where: bonds (distance) C4'-P energy: -157.823 bonds (distance) P-C4' energy: -171.498 flat angles C4'-P-C4' energy: -185.836 flat angles P-C4'-P energy: -124.437 tors. eta vs tors. theta energy: -249.327 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2868.987803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.987803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.917793 (E_RNA) where: Base-Base interactions energy: -1989.224 where: short stacking energy: -821.882 Base-Backbone interact. energy: -3.595 local terms energy: -877.099209 where: bonds (distance) C4'-P energy: -153.132 bonds (distance) P-C4' energy: -165.788 flat angles C4'-P-C4' energy: -189.331 flat angles P-C4'-P energy: -130.015 tors. eta vs tors. theta energy: -238.835 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2708.679452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.679452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.172087 (E_RNA) where: Base-Base interactions energy: -1890.873 where: short stacking energy: -809.576 Base-Backbone interact. energy: -1.677 local terms energy: -816.622325 where: bonds (distance) C4'-P energy: -149.068 bonds (distance) P-C4' energy: -159.009 flat angles C4'-P-C4' energy: -171.723 flat angles P-C4'-P energy: -116.824 tors. eta vs tors. theta energy: -219.999 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2571.743635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.743635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.069255 (E_RNA) where: Base-Base interactions energy: -1762.296 where: short stacking energy: -787.217 Base-Backbone interact. energy: -3.161 local terms energy: -806.611997 where: bonds (distance) C4'-P energy: -147.514 bonds (distance) P-C4' energy: -155.917 flat angles C4'-P-C4' energy: -167.844 flat angles P-C4'-P energy: -115.211 tors. eta vs tors. theta energy: -220.125 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2490.835199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.835199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.748952 (E_RNA) where: Base-Base interactions energy: -1732.096 where: short stacking energy: -756.396 Base-Backbone interact. energy: 5.012 local terms energy: -764.664612 where: bonds (distance) C4'-P energy: -153.257 bonds (distance) P-C4' energy: -131.219 flat angles C4'-P-C4' energy: -156.638 flat angles P-C4'-P energy: -115.038 tors. eta vs tors. theta energy: -208.512 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2190.858803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.858803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.689328 (E_RNA) where: Base-Base interactions energy: -1511.068 where: short stacking energy: -633.105 Base-Backbone interact. energy: -3.475 local terms energy: -677.146474 where: bonds (distance) C4'-P energy: -128.083 bonds (distance) P-C4' energy: -155.896 flat angles C4'-P-C4' energy: -144.582 flat angles P-C4'-P energy: -90.459 tors. eta vs tors. theta energy: -158.126 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1843.171353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.171353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.978489 (E_RNA) where: Base-Base interactions energy: -1203.969 where: short stacking energy: -549.873 Base-Backbone interact. energy: 2.292 local terms energy: -642.301387 where: bonds (distance) C4'-P energy: -148.819 bonds (distance) P-C4' energy: -157.343 flat angles C4'-P-C4' energy: -126.810 flat angles P-C4'-P energy: -100.381 tors. eta vs tors. theta energy: -108.949 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1628.177080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.177080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.943284 (E_RNA) where: Base-Base interactions energy: -1064.216 where: short stacking energy: -462.030 Base-Backbone interact. energy: 2.143 local terms energy: -566.870297 where: bonds (distance) C4'-P energy: -124.744 bonds (distance) P-C4' energy: -129.680 flat angles C4'-P-C4' energy: -140.425 flat angles P-C4'-P energy: -83.148 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1416.982108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.982108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.090426 (E_RNA) where: Base-Base interactions energy: -906.218 where: short stacking energy: -396.390 Base-Backbone interact. energy: 3.721 local terms energy: -515.593662 where: bonds (distance) C4'-P energy: -133.498 bonds (distance) P-C4' energy: -117.810 flat angles C4'-P-C4' energy: -123.518 flat angles P-C4'-P energy: -75.607 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 1.108 (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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -3028.465747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.465747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.728549 (E_RNA) where: Base-Base interactions energy: -2122.793 where: short stacking energy: -890.990 Base-Backbone interact. energy: -3.179 local terms energy: -902.756042 where: bonds (distance) C4'-P energy: -168.986 bonds (distance) P-C4' energy: -171.751 flat angles C4'-P-C4' energy: -187.237 flat angles P-C4'-P energy: -131.666 tors. eta vs tors. theta energy: -243.116 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2910.260578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.260578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.527477 (E_RNA) where: Base-Base interactions energy: -2026.358 where: short stacking energy: -857.642 Base-Backbone interact. energy: -0.701 local terms energy: -883.468793 where: bonds (distance) C4'-P energy: -175.433 bonds (distance) P-C4' energy: -162.159 flat angles C4'-P-C4' energy: -178.099 flat angles P-C4'-P energy: -133.129 tors. eta vs tors. theta energy: -234.648 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2891.821318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.821318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.782115 (E_RNA) where: Base-Base interactions energy: -2041.746 where: short stacking energy: -858.710 Base-Backbone interact. energy: -3.608 local terms energy: -847.427808 where: bonds (distance) C4'-P energy: -147.806 bonds (distance) P-C4' energy: -147.539 flat angles C4'-P-C4' energy: -187.132 flat angles P-C4'-P energy: -113.923 tors. eta vs tors. theta energy: -251.027 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2663.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.666529 (E_RNA) where: Base-Base interactions energy: -1842.846 where: short stacking energy: -792.347 Base-Backbone interact. energy: -3.541 local terms energy: -818.279835 where: bonds (distance) C4'-P energy: -161.314 bonds (distance) P-C4' energy: -139.149 flat angles C4'-P-C4' energy: -179.401 flat angles P-C4'-P energy: -121.371 tors. eta vs tors. theta energy: -217.045 Dist. restrs. and SS energy: 0.739 (S_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: 488 Temperature: 1.100000 Total energy: -2542.048744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.048744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.420836 (E_RNA) where: Base-Base interactions energy: -1769.833 where: short stacking energy: -760.855 Base-Backbone interact. energy: 2.164 local terms energy: -774.751594 where: bonds (distance) C4'-P energy: -148.213 bonds (distance) P-C4' energy: -146.513 flat angles C4'-P-C4' energy: -159.986 flat angles P-C4'-P energy: -99.711 tors. eta vs tors. theta energy: -220.329 Dist. restrs. and SS energy: 0.372 (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: 488 Temperature: 1.150000 Total energy: -2462.736920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.736920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.501540 (E_RNA) where: Base-Base interactions energy: -1706.596 where: short stacking energy: -753.173 Base-Backbone interact. energy: -2.763 local terms energy: -754.141975 where: bonds (distance) C4'-P energy: -126.445 bonds (distance) P-C4' energy: -147.764 flat angles C4'-P-C4' energy: -178.929 flat angles P-C4'-P energy: -108.037 tors. eta vs tors. theta energy: -192.967 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2222.793394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.793394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.910018 (E_RNA) where: Base-Base interactions energy: -1506.981 where: short stacking energy: -620.045 Base-Backbone interact. energy: -5.616 local terms energy: -713.313374 where: bonds (distance) C4'-P energy: -148.450 bonds (distance) P-C4' energy: -146.641 flat angles C4'-P-C4' energy: -159.392 flat angles P-C4'-P energy: -102.506 tors. eta vs tors. theta energy: -156.324 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1852.931186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.931186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.101729 (E_RNA) where: Base-Base interactions energy: -1225.682 where: short stacking energy: -543.924 Base-Backbone interact. energy: -1.799 local terms energy: -626.621295 where: bonds (distance) C4'-P energy: -126.850 bonds (distance) P-C4' energy: -140.584 flat angles C4'-P-C4' energy: -156.398 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -123.826 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1653.847790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.847790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.490005 (E_RNA) where: Base-Base interactions energy: -1065.334 where: short stacking energy: -472.928 Base-Backbone interact. energy: 1.353 local terms energy: -590.508676 where: bonds (distance) C4'-P energy: -107.489 bonds (distance) P-C4' energy: -157.967 flat angles C4'-P-C4' energy: -143.790 flat angles P-C4'-P energy: -88.488 tors. eta vs tors. theta energy: -92.775 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1471.782153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.782153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.814636 (E_RNA) where: Base-Base interactions energy: -913.890 where: short stacking energy: -406.511 Base-Backbone interact. energy: -3.100 local terms energy: -555.825092 where: bonds (distance) C4'-P energy: -132.034 bonds (distance) P-C4' energy: -145.238 flat angles C4'-P-C4' energy: -148.206 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 1.032 (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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -3018.208621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.208621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.928622 (E_RNA) where: Base-Base interactions energy: -2130.211 where: short stacking energy: -903.099 Base-Backbone interact. energy: -2.031 local terms energy: -886.685818 where: bonds (distance) C4'-P energy: -167.636 bonds (distance) P-C4' energy: -159.045 flat angles C4'-P-C4' energy: -189.669 flat angles P-C4'-P energy: -126.778 tors. eta vs tors. theta energy: -243.559 Dist. restrs. and SS energy: 0.720 (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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2934.980140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.980140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.298779 (E_RNA) where: Base-Base interactions energy: -2089.303 where: short stacking energy: -882.231 Base-Backbone interact. energy: 3.673 local terms energy: -849.668338 where: bonds (distance) C4'-P energy: -139.495 bonds (distance) P-C4' energy: -160.357 flat angles C4'-P-C4' energy: -197.352 flat angles P-C4'-P energy: -118.517 tors. eta vs tors. theta energy: -233.948 Dist. restrs. and SS energy: 0.319 (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: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2855.845459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.845459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.292760 (E_RNA) where: Base-Base interactions energy: -2015.545 where: short stacking energy: -812.877 Base-Backbone interact. energy: -0.453 local terms energy: -840.294866 where: bonds (distance) C4'-P energy: -149.811 bonds (distance) P-C4' energy: -158.707 flat angles C4'-P-C4' energy: -180.389 flat angles P-C4'-P energy: -121.041 tors. eta vs tors. theta energy: -230.346 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2685.389337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.389337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.362824 (E_RNA) where: Base-Base interactions energy: -1870.045 where: short stacking energy: -789.849 Base-Backbone interact. energy: -1.243 local terms energy: -815.074927 where: bonds (distance) C4'-P energy: -142.353 bonds (distance) P-C4' energy: -150.978 flat angles C4'-P-C4' energy: -180.189 flat angles P-C4'-P energy: -118.112 tors. eta vs tors. theta energy: -223.442 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2498.676391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.676391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.909719 (E_RNA) where: Base-Base interactions energy: -1738.418 where: short stacking energy: -750.725 Base-Backbone interact. energy: -1.905 local terms energy: -758.586483 where: bonds (distance) C4'-P energy: -145.814 bonds (distance) P-C4' energy: -136.083 flat angles C4'-P-C4' energy: -167.841 flat angles P-C4'-P energy: -102.315 tors. eta vs tors. theta energy: -206.533 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2435.576592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.576592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.629807 (E_RNA) where: Base-Base interactions energy: -1677.313 where: short stacking energy: -732.084 Base-Backbone interact. energy: 2.521 local terms energy: -761.838020 where: bonds (distance) C4'-P energy: -139.495 bonds (distance) P-C4' energy: -136.739 flat angles C4'-P-C4' energy: -154.152 flat angles P-C4'-P energy: -122.259 tors. eta vs tors. theta energy: -209.193 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2207.978335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.978335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.732438 (E_RNA) where: Base-Base interactions energy: -1540.411 where: short stacking energy: -662.245 Base-Backbone interact. energy: -4.285 local terms energy: -665.036274 where: bonds (distance) C4'-P energy: -116.710 bonds (distance) P-C4' energy: -153.991 flat angles C4'-P-C4' energy: -157.113 flat angles P-C4'-P energy: -87.817 tors. eta vs tors. theta energy: -149.405 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1830.314813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.314813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.668091 (E_RNA) where: Base-Base interactions energy: -1243.360 where: short stacking energy: -563.848 Base-Backbone interact. energy: -3.020 local terms energy: -584.288378 where: bonds (distance) C4'-P energy: -113.145 bonds (distance) P-C4' energy: -128.421 flat angles C4'-P-C4' energy: -150.556 flat angles P-C4'-P energy: -87.526 tors. eta vs tors. theta energy: -104.640 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1664.521030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.521030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.795388 (E_RNA) where: Base-Base interactions energy: -1083.989 where: short stacking energy: -483.023 Base-Backbone interact. energy: -4.003 local terms energy: -577.803822 where: bonds (distance) C4'-P energy: -132.441 bonds (distance) P-C4' energy: -129.130 flat angles C4'-P-C4' energy: -136.563 flat angles P-C4'-P energy: -103.435 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1402.704470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.704470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.219652 (E_RNA) where: Base-Base interactions energy: -892.238 where: short stacking energy: -421.293 Base-Backbone interact. energy: 0.838 local terms energy: -511.820033 where: bonds (distance) C4'-P energy: -126.475 bonds (distance) P-C4' energy: -134.354 flat angles C4'-P-C4' energy: -114.379 flat angles P-C4'-P energy: -76.686 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -3000.846179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.846179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.308378 (E_RNA) where: Base-Base interactions energy: -2107.010 where: short stacking energy: -868.539 Base-Backbone interact. energy: -3.487 local terms energy: -890.811784 where: bonds (distance) C4'-P energy: -155.485 bonds (distance) P-C4' energy: -160.353 flat angles C4'-P-C4' energy: -179.111 flat angles P-C4'-P energy: -148.375 tors. eta vs tors. theta energy: -247.488 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2948.766189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.766189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.322834 (E_RNA) where: Base-Base interactions energy: -2087.530 where: short stacking energy: -901.863 Base-Backbone interact. energy: -1.521 local terms energy: -860.272095 where: bonds (distance) C4'-P energy: -144.401 bonds (distance) P-C4' energy: -157.036 flat angles C4'-P-C4' energy: -192.347 flat angles P-C4'-P energy: -110.238 tors. eta vs tors. theta energy: -256.250 Dist. restrs. and SS energy: 0.557 (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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2851.752206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.752206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.379051 (E_RNA) where: Base-Base interactions energy: -1999.585 where: short stacking energy: -782.547 Base-Backbone interact. energy: -7.112 local terms energy: -845.682681 where: bonds (distance) C4'-P energy: -156.772 bonds (distance) P-C4' energy: -174.370 flat angles C4'-P-C4' energy: -166.822 flat angles P-C4'-P energy: -124.045 tors. eta vs tors. theta energy: -223.674 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2645.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.585057 (E_RNA) where: Base-Base interactions energy: -1830.192 where: short stacking energy: -783.330 Base-Backbone interact. energy: -4.864 local terms energy: -810.529092 where: bonds (distance) C4'-P energy: -151.074 bonds (distance) P-C4' energy: -150.185 flat angles C4'-P-C4' energy: -184.381 flat angles P-C4'-P energy: -103.374 tors. eta vs tors. theta energy: -221.514 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2548.281805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.281805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.602572 (E_RNA) where: Base-Base interactions energy: -1772.197 where: short stacking energy: -740.525 Base-Backbone interact. energy: -1.114 local terms energy: -775.291727 where: bonds (distance) C4'-P energy: -153.663 bonds (distance) P-C4' energy: -135.115 flat angles C4'-P-C4' energy: -164.111 flat angles P-C4'-P energy: -115.080 tors. eta vs tors. theta energy: -207.324 Dist. restrs. and SS energy: 0.321 (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: 490 Temperature: 1.150000 Total energy: -2436.213993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.213993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.083330 (E_RNA) where: Base-Base interactions energy: -1684.061 where: short stacking energy: -746.795 Base-Backbone interact. energy: -3.350 local terms energy: -749.671678 where: bonds (distance) C4'-P energy: -136.146 bonds (distance) P-C4' energy: -137.268 flat angles C4'-P-C4' energy: -167.776 flat angles P-C4'-P energy: -110.787 tors. eta vs tors. theta energy: -197.694 Dist. restrs. and SS energy: 0.869 (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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2230.073396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.073396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.826356 (E_RNA) where: Base-Base interactions energy: -1499.131 where: short stacking energy: -636.002 Base-Backbone interact. energy: 3.572 local terms energy: -735.268050 where: bonds (distance) C4'-P energy: -150.932 bonds (distance) P-C4' energy: -155.537 flat angles C4'-P-C4' energy: -180.114 flat angles P-C4'-P energy: -100.032 tors. eta vs tors. theta energy: -148.653 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1895.427057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.427057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.868737 (E_RNA) where: Base-Base interactions energy: -1226.618 where: short stacking energy: -535.588 Base-Backbone interact. energy: -2.456 local terms energy: -667.794864 where: bonds (distance) C4'-P energy: -144.331 bonds (distance) P-C4' energy: -148.060 flat angles C4'-P-C4' energy: -158.416 flat angles P-C4'-P energy: -97.796 tors. eta vs tors. theta energy: -119.192 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1696.580979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.580979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.949217 (E_RNA) where: Base-Base interactions energy: -1100.217 where: short stacking energy: -474.398 Base-Backbone interact. energy: 1.393 local terms energy: -598.125285 where: bonds (distance) C4'-P energy: -134.552 bonds (distance) P-C4' energy: -134.741 flat angles C4'-P-C4' energy: -141.549 flat angles P-C4'-P energy: -98.341 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1398.072377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.072377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.089860 (E_RNA) where: Base-Base interactions energy: -884.527 where: short stacking energy: -419.116 Base-Backbone interact. energy: 4.353 local terms energy: -518.916506 where: bonds (distance) C4'-P energy: -134.011 bonds (distance) P-C4' energy: -134.834 flat angles C4'-P-C4' energy: -100.982 flat angles P-C4'-P energy: -85.705 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -3020.974221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.974221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.177248 (E_RNA) where: Base-Base interactions energy: -2116.320 where: short stacking energy: -894.057 Base-Backbone interact. energy: 0.271 local terms energy: -906.128161 where: bonds (distance) C4'-P energy: -154.683 bonds (distance) P-C4' energy: -163.609 flat angles C4'-P-C4' energy: -193.960 flat angles P-C4'-P energy: -141.203 tors. eta vs tors. theta energy: -252.673 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2909.274141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.274141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.929567 (E_RNA) where: Base-Base interactions energy: -2058.701 where: short stacking energy: -845.232 Base-Backbone interact. energy: -2.529 local terms energy: -848.699658 where: bonds (distance) C4'-P energy: -147.540 bonds (distance) P-C4' energy: -160.003 flat angles C4'-P-C4' energy: -178.953 flat angles P-C4'-P energy: -119.166 tors. eta vs tors. theta energy: -243.038 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2823.976961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.976961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.340819 (E_RNA) where: Base-Base interactions energy: -1993.021 where: short stacking energy: -836.291 Base-Backbone interact. energy: 5.173 local terms energy: -836.493517 where: bonds (distance) C4'-P energy: -149.654 bonds (distance) P-C4' energy: -150.476 flat angles C4'-P-C4' energy: -179.119 flat angles P-C4'-P energy: -131.269 tors. eta vs tors. theta energy: -225.975 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2685.868357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.868357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.471032 (E_RNA) where: Base-Base interactions energy: -1889.432 where: short stacking energy: -795.824 Base-Backbone interact. energy: 1.761 local terms energy: -798.799953 where: bonds (distance) C4'-P energy: -136.784 bonds (distance) P-C4' energy: -146.003 flat angles C4'-P-C4' energy: -166.989 flat angles P-C4'-P energy: -119.641 tors. eta vs tors. theta energy: -229.383 Dist. restrs. and SS energy: 0.603 (S_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: 491 Temperature: 1.100000 Total energy: -2561.996839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.996839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.479286 (E_RNA) where: Base-Base interactions energy: -1772.632 where: short stacking energy: -766.877 Base-Backbone interact. energy: 6.070 local terms energy: -795.917364 where: bonds (distance) C4'-P energy: -158.323 bonds (distance) P-C4' energy: -130.951 flat angles C4'-P-C4' energy: -184.705 flat angles P-C4'-P energy: -94.176 tors. eta vs tors. theta energy: -227.763 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -2374.237736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.237736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.132142 (E_RNA) where: Base-Base interactions energy: -1644.743 where: short stacking energy: -706.134 Base-Backbone interact. energy: -0.568 local terms energy: -729.821888 where: bonds (distance) C4'-P energy: -131.809 bonds (distance) P-C4' energy: -145.491 flat angles C4'-P-C4' energy: -180.712 flat angles P-C4'-P energy: -104.347 tors. eta vs tors. theta energy: -167.463 Dist. restrs. and SS energy: 0.894 (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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2157.844510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.844510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.769839 (E_RNA) where: Base-Base interactions energy: -1487.199 where: short stacking energy: -681.401 Base-Backbone interact. energy: 0.358 local terms energy: -671.928777 where: bonds (distance) C4'-P energy: -120.989 bonds (distance) P-C4' energy: -152.053 flat angles C4'-P-C4' energy: -158.623 flat angles P-C4'-P energy: -84.638 tors. eta vs tors. theta energy: -155.626 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1822.455114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.455114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.910705 (E_RNA) where: Base-Base interactions energy: -1215.977 where: short stacking energy: -525.667 Base-Backbone interact. energy: -2.055 local terms energy: -604.878799 where: bonds (distance) C4'-P energy: -138.256 bonds (distance) P-C4' energy: -132.786 flat angles C4'-P-C4' energy: -123.699 flat angles P-C4'-P energy: -104.844 tors. eta vs tors. theta energy: -105.294 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1701.475092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.475092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.372627 (E_RNA) where: Base-Base interactions energy: -1151.852 where: short stacking energy: -494.459 Base-Backbone interact. energy: 3.902 local terms energy: -554.422595 where: bonds (distance) C4'-P energy: -129.641 bonds (distance) P-C4' energy: -135.146 flat angles C4'-P-C4' energy: -123.412 flat angles P-C4'-P energy: -78.020 tors. eta vs tors. theta energy: -88.203 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1373.694865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.694865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.680930 (E_RNA) where: Base-Base interactions energy: -839.782 where: short stacking energy: -387.985 Base-Backbone interact. energy: 2.810 local terms energy: -537.708714 where: bonds (distance) C4'-P energy: -128.907 bonds (distance) P-C4' energy: -133.360 flat angles C4'-P-C4' energy: -117.028 flat angles P-C4'-P energy: -79.367 tors. eta vs tors. theta energy: -79.047 Dist. restrs. and SS energy: 0.986 (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: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -3052.663861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.663861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.997249 (E_RNA) where: Base-Base interactions energy: -2178.821 where: short stacking energy: -908.822 Base-Backbone interact. energy: -4.907 local terms energy: -869.269004 where: bonds (distance) C4'-P energy: -140.085 bonds (distance) P-C4' energy: -168.265 flat angles C4'-P-C4' energy: -192.565 flat angles P-C4'-P energy: -127.142 tors. eta vs tors. theta energy: -241.212 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2936.224480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.224480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.385919 (E_RNA) where: Base-Base interactions energy: -2064.218 where: short stacking energy: -874.229 Base-Backbone interact. energy: -4.717 local terms energy: -867.450934 where: bonds (distance) C4'-P energy: -168.223 bonds (distance) P-C4' energy: -148.277 flat angles C4'-P-C4' energy: -191.268 flat angles P-C4'-P energy: -123.518 tors. eta vs tors. theta energy: -236.165 Dist. restrs. and SS energy: 0.161 (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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2851.481395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.481395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.861992 (E_RNA) where: Base-Base interactions energy: -1996.292 where: short stacking energy: -802.681 Base-Backbone interact. energy: -2.112 local terms energy: -853.458205 where: bonds (distance) C4'-P energy: -160.000 bonds (distance) P-C4' energy: -154.278 flat angles C4'-P-C4' energy: -191.712 flat angles P-C4'-P energy: -134.292 tors. eta vs tors. theta energy: -213.177 Dist. restrs. and SS energy: 0.381 (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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2714.630297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.630297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.120573 (E_RNA) where: Base-Base interactions energy: -1884.170 where: short stacking energy: -809.551 Base-Backbone interact. energy: -0.669 local terms energy: -830.281277 where: bonds (distance) C4'-P energy: -135.149 bonds (distance) P-C4' energy: -158.772 flat angles C4'-P-C4' energy: -175.353 flat angles P-C4'-P energy: -125.888 tors. eta vs tors. theta energy: -235.120 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2576.111864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.111864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.448229 (E_RNA) where: Base-Base interactions energy: -1773.105 where: short stacking energy: -784.636 Base-Backbone interact. energy: 0.450 local terms energy: -803.793620 where: bonds (distance) C4'-P energy: -144.990 bonds (distance) P-C4' energy: -156.069 flat angles C4'-P-C4' energy: -164.493 flat angles P-C4'-P energy: -119.870 tors. eta vs tors. theta energy: -218.371 Dist. restrs. and SS energy: 0.336 (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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2452.776044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.776044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.723971 (E_RNA) where: Base-Base interactions energy: -1692.328 where: short stacking energy: -721.363 Base-Backbone interact. energy: -4.788 local terms energy: -756.607821 where: bonds (distance) C4'-P energy: -127.962 bonds (distance) P-C4' energy: -143.915 flat angles C4'-P-C4' energy: -171.802 flat angles P-C4'-P energy: -110.951 tors. eta vs tors. theta energy: -201.978 Dist. restrs. and SS energy: 0.948 (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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2191.371626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.371626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.066322 (E_RNA) where: Base-Base interactions energy: -1504.277 where: short stacking energy: -635.118 Base-Backbone interact. energy: -2.276 local terms energy: -686.513506 where: bonds (distance) C4'-P energy: -137.070 bonds (distance) P-C4' energy: -147.473 flat angles C4'-P-C4' energy: -159.634 flat angles P-C4'-P energy: -98.658 tors. eta vs tors. theta energy: -143.680 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1836.072552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.072552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.333240 (E_RNA) where: Base-Base interactions energy: -1192.771 where: short stacking energy: -526.950 Base-Backbone interact. energy: -2.460 local terms energy: -641.101943 where: bonds (distance) C4'-P energy: -143.034 bonds (distance) P-C4' energy: -150.551 flat angles C4'-P-C4' energy: -140.882 flat angles P-C4'-P energy: -100.210 tors. eta vs tors. theta energy: -106.426 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1724.352758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.352758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.734078 (E_RNA) where: Base-Base interactions energy: -1143.637 where: short stacking energy: -533.046 Base-Backbone interact. energy: 2.214 local terms energy: -584.312015 where: bonds (distance) C4'-P energy: -133.689 bonds (distance) P-C4' energy: -140.068 flat angles C4'-P-C4' energy: -135.101 flat angles P-C4'-P energy: -85.151 tors. eta vs tors. theta energy: -90.302 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1315.617275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.617275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.086155 (E_RNA) where: Base-Base interactions energy: -828.951 where: short stacking energy: -416.509 Base-Backbone interact. energy: -3.290 local terms energy: -483.844493 where: bonds (distance) C4'-P energy: -118.548 bonds (distance) P-C4' energy: -132.599 flat angles C4'-P-C4' energy: -115.474 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -3009.521569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.521569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.609514 (E_RNA) where: Base-Base interactions energy: -2126.265 where: short stacking energy: -897.857 Base-Backbone interact. energy: -1.182 local terms energy: -882.162741 where: bonds (distance) C4'-P energy: -149.782 bonds (distance) P-C4' energy: -159.797 flat angles C4'-P-C4' energy: -196.883 flat angles P-C4'-P energy: -136.587 tors. eta vs tors. theta energy: -239.114 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2963.361613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.361613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.736139 (E_RNA) where: Base-Base interactions energy: -2080.780 where: short stacking energy: -894.329 Base-Backbone interact. energy: -0.770 local terms energy: -882.186607 where: bonds (distance) C4'-P energy: -160.496 bonds (distance) P-C4' energy: -150.882 flat angles C4'-P-C4' energy: -195.342 flat angles P-C4'-P energy: -114.651 tors. eta vs tors. theta energy: -260.816 Dist. restrs. and SS energy: 0.375 (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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2838.116383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.116383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.590259 (E_RNA) where: Base-Base interactions energy: -1998.257 where: short stacking energy: -830.554 Base-Backbone interact. energy: -3.569 local terms energy: -836.764475 where: bonds (distance) C4'-P energy: -148.373 bonds (distance) P-C4' energy: -163.256 flat angles C4'-P-C4' energy: -187.335 flat angles P-C4'-P energy: -122.568 tors. eta vs tors. theta energy: -215.231 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2709.063342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.063342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.792568 (E_RNA) where: Base-Base interactions energy: -1878.383 where: short stacking energy: -799.182 Base-Backbone interact. energy: -0.301 local terms energy: -831.108764 where: bonds (distance) C4'-P energy: -156.142 bonds (distance) P-C4' energy: -156.136 flat angles C4'-P-C4' energy: -181.215 flat angles P-C4'-P energy: -119.827 tors. eta vs tors. theta energy: -217.789 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2598.687341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.687341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.310807 (E_RNA) where: Base-Base interactions energy: -1798.702 where: short stacking energy: -789.875 Base-Backbone interact. energy: 0.868 local terms energy: -801.476672 where: bonds (distance) C4'-P energy: -149.624 bonds (distance) P-C4' energy: -136.354 flat angles C4'-P-C4' energy: -174.063 flat angles P-C4'-P energy: -122.493 tors. eta vs tors. theta energy: -218.942 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2435.649616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.649616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.685247 (E_RNA) where: Base-Base interactions energy: -1695.269 where: short stacking energy: -733.667 Base-Backbone interact. energy: -4.882 local terms energy: -736.534533 where: bonds (distance) C4'-P energy: -134.369 bonds (distance) P-C4' energy: -141.870 flat angles C4'-P-C4' energy: -161.886 flat angles P-C4'-P energy: -101.286 tors. eta vs tors. theta energy: -197.124 Dist. restrs. and SS energy: 1.036 (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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2195.595606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.595606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.185675 (E_RNA) where: Base-Base interactions energy: -1504.386 where: short stacking energy: -655.746 Base-Backbone interact. energy: -3.951 local terms energy: -688.848256 where: bonds (distance) C4'-P energy: -148.460 bonds (distance) P-C4' energy: -136.555 flat angles C4'-P-C4' energy: -157.229 flat angles P-C4'-P energy: -90.203 tors. eta vs tors. theta energy: -156.401 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1837.489375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.489375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.888139 (E_RNA) where: Base-Base interactions energy: -1222.898 where: short stacking energy: -539.868 Base-Backbone interact. energy: -3.142 local terms energy: -611.848114 where: bonds (distance) C4'-P energy: -121.588 bonds (distance) P-C4' energy: -130.616 flat angles C4'-P-C4' energy: -155.054 flat angles P-C4'-P energy: -94.247 tors. eta vs tors. theta energy: -110.344 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1650.041154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.041154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.141324 (E_RNA) where: Base-Base interactions energy: -1084.081 where: short stacking energy: -481.182 Base-Backbone interact. energy: 4.034 local terms energy: -572.094897 where: bonds (distance) C4'-P energy: -123.701 bonds (distance) P-C4' energy: -146.142 flat angles C4'-P-C4' energy: -137.993 flat angles P-C4'-P energy: -83.129 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1326.897269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.897269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.838382 (E_RNA) where: Base-Base interactions energy: -794.016 where: short stacking energy: -389.039 Base-Backbone interact. energy: -1.149 local terms energy: -532.673542 where: bonds (distance) C4'-P energy: -119.843 bonds (distance) P-C4' energy: -147.979 flat angles C4'-P-C4' energy: -113.453 flat angles P-C4'-P energy: -88.136 tors. eta vs tors. theta energy: -63.262 Dist. restrs. and SS energy: 0.941 (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: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -3037.677653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.677653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.488067 (E_RNA) where: Base-Base interactions energy: -2142.488 where: short stacking energy: -893.042 Base-Backbone interact. energy: -0.260 local terms energy: -895.739997 where: bonds (distance) C4'-P energy: -164.276 bonds (distance) P-C4' energy: -168.483 flat angles C4'-P-C4' energy: -182.544 flat angles P-C4'-P energy: -144.183 tors. eta vs tors. theta energy: -236.255 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2944.328760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.328760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.577546 (E_RNA) where: Base-Base interactions energy: -2066.469 where: short stacking energy: -877.901 Base-Backbone interact. energy: 2.743 local terms energy: -880.851030 where: bonds (distance) C4'-P energy: -159.891 bonds (distance) P-C4' energy: -163.898 flat angles C4'-P-C4' energy: -185.762 flat angles P-C4'-P energy: -120.707 tors. eta vs tors. theta energy: -250.593 Dist. restrs. and SS energy: 0.249 (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: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2875.033162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.033162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.914065 (E_RNA) where: Base-Base interactions energy: -2032.943 where: short stacking energy: -854.263 Base-Backbone interact. energy: -4.908 local terms energy: -838.063825 where: bonds (distance) C4'-P energy: -155.301 bonds (distance) P-C4' energy: -154.529 flat angles C4'-P-C4' energy: -179.922 flat angles P-C4'-P energy: -117.818 tors. eta vs tors. theta energy: -230.494 Dist. restrs. and SS energy: 0.881 (S_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: 494 Temperature: 1.050000 Total energy: -2739.293487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.293487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.023380 (E_RNA) where: Base-Base interactions energy: -1929.975 where: short stacking energy: -812.453 Base-Backbone interact. energy: -1.196 local terms energy: -808.853225 where: bonds (distance) C4'-P energy: -157.190 bonds (distance) P-C4' energy: -142.268 flat angles C4'-P-C4' energy: -173.214 flat angles P-C4'-P energy: -107.738 tors. eta vs tors. theta energy: -228.443 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2591.577229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.577229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.909380 (E_RNA) where: Base-Base interactions energy: -1818.922 where: short stacking energy: -788.378 Base-Backbone interact. energy: 0.131 local terms energy: -773.118114 where: bonds (distance) C4'-P energy: -137.061 bonds (distance) P-C4' energy: -152.132 flat angles C4'-P-C4' energy: -163.681 flat angles P-C4'-P energy: -103.559 tors. eta vs tors. theta energy: -216.685 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -2451.349731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.349731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.524803 (E_RNA) where: Base-Base interactions energy: -1676.136 where: short stacking energy: -710.733 Base-Backbone interact. energy: 1.832 local terms energy: -778.221186 where: bonds (distance) C4'-P energy: -146.709 bonds (distance) P-C4' energy: -168.061 flat angles C4'-P-C4' energy: -163.542 flat angles P-C4'-P energy: -103.679 tors. eta vs tors. theta energy: -196.230 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2130.601021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.601021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.103204 (E_RNA) where: Base-Base interactions energy: -1453.703 where: short stacking energy: -610.251 Base-Backbone interact. energy: 2.989 local terms energy: -680.389846 where: bonds (distance) C4'-P energy: -146.269 bonds (distance) P-C4' energy: -134.906 flat angles C4'-P-C4' energy: -150.959 flat angles P-C4'-P energy: -101.187 tors. eta vs tors. theta energy: -147.069 Dist. restrs. and SS energy: 0.502 (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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1896.840824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.840824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.495452 (E_RNA) where: Base-Base interactions energy: -1290.751 where: short stacking energy: -531.613 Base-Backbone interact. energy: 2.155 local terms energy: -608.899872 where: bonds (distance) C4'-P energy: -118.008 bonds (distance) P-C4' energy: -145.590 flat angles C4'-P-C4' energy: -137.382 flat angles P-C4'-P energy: -95.630 tors. eta vs tors. theta energy: -112.290 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1618.467008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.467008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.267914 (E_RNA) where: Base-Base interactions energy: -1014.875 where: short stacking energy: -449.303 Base-Backbone interact. energy: -0.008 local terms energy: -604.385467 where: bonds (distance) C4'-P energy: -146.215 bonds (distance) P-C4' energy: -145.488 flat angles C4'-P-C4' energy: -131.011 flat angles P-C4'-P energy: -94.512 tors. eta vs tors. theta energy: -87.160 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1336.992541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.992541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.059478 (E_RNA) where: Base-Base interactions energy: -848.524 where: short stacking energy: -400.234 Base-Backbone interact. energy: 1.349 local terms energy: -490.884085 where: bonds (distance) C4'-P energy: -122.210 bonds (distance) P-C4' energy: -125.972 flat angles C4'-P-C4' energy: -125.994 flat angles P-C4'-P energy: -73.121 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 1.067 (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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -3031.877556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.877556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.634314 (E_RNA) where: Base-Base interactions energy: -2146.092 where: short stacking energy: -905.481 Base-Backbone interact. energy: -2.603 local terms energy: -883.939146 where: bonds (distance) C4'-P energy: -164.908 bonds (distance) P-C4' energy: -161.200 flat angles C4'-P-C4' energy: -188.216 flat angles P-C4'-P energy: -129.063 tors. eta vs tors. theta energy: -240.552 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2922.158124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.158124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.547686 (E_RNA) where: Base-Base interactions energy: -2036.046 where: short stacking energy: -866.976 Base-Backbone interact. energy: -0.768 local terms energy: -885.733003 where: bonds (distance) C4'-P energy: -153.648 bonds (distance) P-C4' energy: -157.206 flat angles C4'-P-C4' energy: -178.747 flat angles P-C4'-P energy: -142.937 tors. eta vs tors. theta energy: -253.195 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2907.158415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.158415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.959202 (E_RNA) where: Base-Base interactions energy: -2055.590 where: short stacking energy: -849.906 Base-Backbone interact. energy: -5.510 local terms energy: -846.859347 where: bonds (distance) C4'-P energy: -167.241 bonds (distance) P-C4' energy: -147.943 flat angles C4'-P-C4' energy: -175.191 flat angles P-C4'-P energy: -121.086 tors. eta vs tors. theta energy: -235.398 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2704.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.610638 (E_RNA) where: Base-Base interactions energy: -1852.697 where: short stacking energy: -810.787 Base-Backbone interact. energy: -1.265 local terms energy: -850.649443 where: bonds (distance) C4'-P energy: -155.785 bonds (distance) P-C4' energy: -168.830 flat angles C4'-P-C4' energy: -168.514 flat angles P-C4'-P energy: -127.374 tors. eta vs tors. theta energy: -230.147 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2587.044419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.044419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.104689 (E_RNA) where: Base-Base interactions energy: -1787.980 where: short stacking energy: -769.737 Base-Backbone interact. energy: -2.570 local terms energy: -797.554665 where: bonds (distance) C4'-P energy: -142.179 bonds (distance) P-C4' energy: -148.008 flat angles C4'-P-C4' energy: -177.202 flat angles P-C4'-P energy: -122.225 tors. eta vs tors. theta energy: -207.940 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2454.054994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.054994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.833685 (E_RNA) where: Base-Base interactions energy: -1713.670 where: short stacking energy: -742.136 Base-Backbone interact. energy: 1.664 local terms energy: -742.826857 where: bonds (distance) C4'-P energy: -144.916 bonds (distance) P-C4' energy: -146.854 flat angles C4'-P-C4' energy: -167.047 flat angles P-C4'-P energy: -86.113 tors. eta vs tors. theta energy: -197.896 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2178.337683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.456486 (E_RNA) where: Base-Base interactions energy: -1520.777 where: short stacking energy: -628.707 Base-Backbone interact. energy: 1.058 local terms energy: -659.738297 where: bonds (distance) C4'-P energy: -139.773 bonds (distance) P-C4' energy: -152.550 flat angles C4'-P-C4' energy: -140.136 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -153.790 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1932.085159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.085159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.716621 (E_RNA) where: Base-Base interactions energy: -1290.374 where: short stacking energy: -563.666 Base-Backbone interact. energy: 5.027 local terms energy: -647.369219 where: bonds (distance) C4'-P energy: -140.232 bonds (distance) P-C4' energy: -138.691 flat angles C4'-P-C4' energy: -153.371 flat angles P-C4'-P energy: -89.082 tors. eta vs tors. theta energy: -125.993 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1665.337439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.337439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.829583 (E_RNA) where: Base-Base interactions energy: -1083.684 where: short stacking energy: -493.034 Base-Backbone interact. energy: -2.628 local terms energy: -580.517597 where: bonds (distance) C4'-P energy: -109.104 bonds (distance) P-C4' energy: -129.253 flat angles C4'-P-C4' energy: -148.408 flat angles P-C4'-P energy: -92.137 tors. eta vs tors. theta energy: -101.616 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1414.789938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.789938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.908584 (E_RNA) where: Base-Base interactions energy: -902.189 where: short stacking energy: -437.133 Base-Backbone interact. energy: 1.428 local terms energy: -515.146873 where: bonds (distance) C4'-P energy: -123.597 bonds (distance) P-C4' energy: -133.045 flat angles C4'-P-C4' energy: -125.548 flat angles P-C4'-P energy: -69.384 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -3021.253955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.253955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.452769 (E_RNA) where: Base-Base interactions energy: -2114.258 where: short stacking energy: -880.998 Base-Backbone interact. energy: -2.188 local terms energy: -905.006775 where: bonds (distance) C4'-P energy: -170.823 bonds (distance) P-C4' energy: -173.585 flat angles C4'-P-C4' energy: -184.823 flat angles P-C4'-P energy: -130.694 tors. eta vs tors. theta energy: -245.082 Dist. restrs. and SS energy: 0.199 (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: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2938.852501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.852501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.998513 (E_RNA) where: Base-Base interactions energy: -2057.550 where: short stacking energy: -874.153 Base-Backbone interact. energy: 0.584 local terms energy: -882.032561 where: bonds (distance) C4'-P energy: -150.048 bonds (distance) P-C4' energy: -165.026 flat angles C4'-P-C4' energy: -185.806 flat angles P-C4'-P energy: -134.602 tors. eta vs tors. theta energy: -246.550 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2914.554602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.554602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.609655 (E_RNA) where: Base-Base interactions energy: -2051.223 where: short stacking energy: -842.409 Base-Backbone interact. energy: -1.498 local terms energy: -862.888742 where: bonds (distance) C4'-P energy: -142.834 bonds (distance) P-C4' energy: -178.741 flat angles C4'-P-C4' energy: -175.178 flat angles P-C4'-P energy: -130.704 tors. eta vs tors. theta energy: -235.431 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2699.772141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.772141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.940669 (E_RNA) where: Base-Base interactions energy: -1883.679 where: short stacking energy: -813.121 Base-Backbone interact. energy: -1.505 local terms energy: -815.757045 where: bonds (distance) C4'-P energy: -143.587 bonds (distance) P-C4' energy: -150.729 flat angles C4'-P-C4' energy: -173.610 flat angles P-C4'-P energy: -115.373 tors. eta vs tors. theta energy: -232.458 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2561.698957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.698957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.266561 (E_RNA) where: Base-Base interactions energy: -1773.444 where: short stacking energy: -758.485 Base-Backbone interact. energy: -2.569 local terms energy: -786.253780 where: bonds (distance) C4'-P energy: -151.681 bonds (distance) P-C4' energy: -152.943 flat angles C4'-P-C4' energy: -170.347 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -208.976 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2388.536964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.536964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.050334 (E_RNA) where: Base-Base interactions energy: -1639.049 where: short stacking energy: -722.070 Base-Backbone interact. energy: 0.830 local terms energy: -750.832113 where: bonds (distance) C4'-P energy: -140.699 bonds (distance) P-C4' energy: -161.170 flat angles C4'-P-C4' energy: -169.126 flat angles P-C4'-P energy: -94.319 tors. eta vs tors. theta energy: -185.517 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2235.663654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.663654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.032575 (E_RNA) where: Base-Base interactions energy: -1528.910 where: short stacking energy: -665.758 Base-Backbone interact. energy: 0.100 local terms energy: -708.223261 where: bonds (distance) C4'-P energy: -135.549 bonds (distance) P-C4' energy: -144.633 flat angles C4'-P-C4' energy: -164.957 flat angles P-C4'-P energy: -94.393 tors. eta vs tors. theta energy: -168.690 Dist. restrs. and SS energy: 1.369 (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: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1916.444117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.444117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.287176 (E_RNA) where: Base-Base interactions energy: -1298.460 where: short stacking energy: -548.693 Base-Backbone interact. energy: -1.669 local terms energy: -617.157547 where: bonds (distance) C4'-P energy: -117.939 bonds (distance) P-C4' energy: -141.919 flat angles C4'-P-C4' energy: -156.331 flat angles P-C4'-P energy: -94.532 tors. eta vs tors. theta energy: -106.436 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1659.640890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.640890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.185075 (E_RNA) where: Base-Base interactions energy: -1079.637 where: short stacking energy: -488.503 Base-Backbone interact. energy: 1.170 local terms energy: -581.717985 where: bonds (distance) C4'-P energy: -117.872 bonds (distance) P-C4' energy: -140.665 flat angles C4'-P-C4' energy: -151.172 flat angles P-C4'-P energy: -80.453 tors. eta vs tors. theta energy: -91.556 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1384.024372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.024372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.071970 (E_RNA) where: Base-Base interactions energy: -851.350 where: short stacking energy: -391.430 Base-Backbone interact. energy: -2.090 local terms energy: -531.631853 where: bonds (distance) C4'-P energy: -140.261 bonds (distance) P-C4' energy: -138.471 flat angles C4'-P-C4' energy: -133.894 flat angles P-C4'-P energy: -74.421 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -3058.051447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.051447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.175033 (E_RNA) where: Base-Base interactions energy: -2199.363 where: short stacking energy: -914.585 Base-Backbone interact. energy: -4.789 local terms energy: -854.023109 where: bonds (distance) C4'-P energy: -143.190 bonds (distance) P-C4' energy: -170.944 flat angles C4'-P-C4' energy: -180.079 flat angles P-C4'-P energy: -125.707 tors. eta vs tors. theta energy: -234.102 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2901.526214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.526214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.816831 (E_RNA) where: Base-Base interactions energy: -2030.099 where: short stacking energy: -844.245 Base-Backbone interact. energy: 5.213 local terms energy: -876.930564 where: bonds (distance) C4'-P energy: -155.526 bonds (distance) P-C4' energy: -168.639 flat angles C4'-P-C4' energy: -170.654 flat angles P-C4'-P energy: -137.585 tors. eta vs tors. theta energy: -244.527 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2871.852195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.852195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.407033 (E_RNA) where: Base-Base interactions energy: -2065.117 where: short stacking energy: -832.421 Base-Backbone interact. energy: -3.239 local terms energy: -804.050815 where: bonds (distance) C4'-P energy: -137.399 bonds (distance) P-C4' energy: -150.482 flat angles C4'-P-C4' energy: -184.638 flat angles P-C4'-P energy: -110.022 tors. eta vs tors. theta energy: -221.510 Dist. restrs. and SS energy: 0.555 (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: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2700.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.499930 (E_RNA) where: Base-Base interactions energy: -1884.965 where: short stacking energy: -789.930 Base-Backbone interact. energy: 0.007 local terms energy: -816.541944 where: bonds (distance) C4'-P energy: -160.153 bonds (distance) P-C4' energy: -162.759 flat angles C4'-P-C4' energy: -177.461 flat angles P-C4'-P energy: -96.379 tors. eta vs tors. theta energy: -219.790 Dist. restrs. and SS energy: 0.510 (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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2667.157951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.157951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.803412 (E_RNA) where: Base-Base interactions energy: -1883.348 where: short stacking energy: -790.230 Base-Backbone interact. energy: -4.138 local terms energy: -780.317264 where: bonds (distance) C4'-P energy: -134.704 bonds (distance) P-C4' energy: -141.010 flat angles C4'-P-C4' energy: -173.220 flat angles P-C4'-P energy: -108.726 tors. eta vs tors. theta energy: -222.657 Dist. restrs. and SS energy: 0.645 (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: 497 Temperature: 1.150000 Total energy: -2391.159841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.159841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.005417 (E_RNA) where: Base-Base interactions energy: -1654.022 where: short stacking energy: -703.380 Base-Backbone interact. energy: -4.542 local terms energy: -733.441424 where: bonds (distance) C4'-P energy: -134.930 bonds (distance) P-C4' energy: -152.123 flat angles C4'-P-C4' energy: -166.484 flat angles P-C4'-P energy: -97.325 tors. eta vs tors. theta energy: -182.580 Dist. restrs. and SS energy: 0.846 (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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2205.260548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.260548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.932540 (E_RNA) where: Base-Base interactions energy: -1499.545 where: short stacking energy: -635.733 Base-Backbone interact. energy: -1.756 local terms energy: -704.631080 where: bonds (distance) C4'-P energy: -151.666 bonds (distance) P-C4' energy: -135.705 flat angles C4'-P-C4' energy: -155.922 flat angles P-C4'-P energy: -104.280 tors. eta vs tors. theta energy: -157.058 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1921.349967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.349967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.022421 (E_RNA) where: Base-Base interactions energy: -1294.794 where: short stacking energy: -547.874 Base-Backbone interact. energy: -1.912 local terms energy: -625.316039 where: bonds (distance) C4'-P energy: -133.242 bonds (distance) P-C4' energy: -132.308 flat angles C4'-P-C4' energy: -153.139 flat angles P-C4'-P energy: -87.254 tors. eta vs tors. theta energy: -119.373 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1731.811524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.811524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.578199 (E_RNA) where: Base-Base interactions energy: -1113.608 where: short stacking energy: -509.486 Base-Backbone interact. energy: -2.088 local terms energy: -616.882174 where: bonds (distance) C4'-P energy: -129.062 bonds (distance) P-C4' energy: -135.671 flat angles C4'-P-C4' energy: -142.265 flat angles P-C4'-P energy: -90.142 tors. eta vs tors. theta energy: -119.743 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1358.679569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.679569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.450578 (E_RNA) where: Base-Base interactions energy: -867.606 where: short stacking energy: -395.245 Base-Backbone interact. energy: 4.788 local terms energy: -496.632843 where: bonds (distance) C4'-P energy: -140.508 bonds (distance) P-C4' energy: -130.605 flat angles C4'-P-C4' energy: -102.803 flat angles P-C4'-P energy: -69.839 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.771 (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: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -3043.646205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.646205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.881911 (E_RNA) where: Base-Base interactions energy: -2172.491 where: short stacking energy: -870.095 Base-Backbone interact. energy: -4.573 local terms energy: -866.817253 where: bonds (distance) C4'-P energy: -156.915 bonds (distance) P-C4' energy: -169.984 flat angles C4'-P-C4' energy: -188.387 flat angles P-C4'-P energy: -121.681 tors. eta vs tors. theta energy: -229.851 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2949.383513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.383513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.714432 (E_RNA) where: Base-Base interactions energy: -2076.033 where: short stacking energy: -875.411 Base-Backbone interact. energy: -0.857 local terms energy: -872.824642 where: bonds (distance) C4'-P energy: -151.944 bonds (distance) P-C4' energy: -158.654 flat angles C4'-P-C4' energy: -182.102 flat angles P-C4'-P energy: -138.139 tors. eta vs tors. theta energy: -241.985 Dist. restrs. and SS energy: 0.331 (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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2840.379064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.379064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.508700 (E_RNA) where: Base-Base interactions energy: -1979.031 where: short stacking energy: -827.618 Base-Backbone interact. energy: -6.189 local terms energy: -856.288456 where: bonds (distance) C4'-P energy: -145.429 bonds (distance) P-C4' energy: -176.110 flat angles C4'-P-C4' energy: -203.745 flat angles P-C4'-P energy: -114.550 tors. eta vs tors. theta energy: -216.453 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2677.955790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.955790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.498352 (E_RNA) where: Base-Base interactions energy: -1876.234 where: short stacking energy: -834.929 Base-Backbone interact. energy: -0.212 local terms energy: -802.053068 where: bonds (distance) C4'-P energy: -144.410 bonds (distance) P-C4' energy: -136.918 flat angles C4'-P-C4' energy: -174.144 flat angles P-C4'-P energy: -116.116 tors. eta vs tors. theta energy: -230.465 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2643.696055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.696055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.716228 (E_RNA) where: Base-Base interactions energy: -1838.197 where: short stacking energy: -802.409 Base-Backbone interact. energy: -3.110 local terms energy: -803.409114 where: bonds (distance) C4'-P energy: -151.839 bonds (distance) P-C4' energy: -141.122 flat angles C4'-P-C4' energy: -170.132 flat angles P-C4'-P energy: -113.240 tors. eta vs tors. theta energy: -227.075 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2479.445064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.445064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.920126 (E_RNA) where: Base-Base interactions energy: -1742.434 where: short stacking energy: -730.748 Base-Backbone interact. energy: 0.575 local terms energy: -738.060974 where: bonds (distance) C4'-P energy: -137.193 bonds (distance) P-C4' energy: -152.326 flat angles C4'-P-C4' energy: -169.766 flat angles P-C4'-P energy: -82.848 tors. eta vs tors. theta energy: -195.928 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2227.653138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.653138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.816527 (E_RNA) where: Base-Base interactions energy: -1519.980 where: short stacking energy: -666.329 Base-Backbone interact. energy: -3.276 local terms energy: -705.560644 where: bonds (distance) C4'-P energy: -137.008 bonds (distance) P-C4' energy: -151.797 flat angles C4'-P-C4' energy: -155.424 flat angles P-C4'-P energy: -113.135 tors. eta vs tors. theta energy: -148.196 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1918.090637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.090637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.881244 (E_RNA) where: Base-Base interactions energy: -1253.061 where: short stacking energy: -542.365 Base-Backbone interact. energy: -4.035 local terms energy: -661.785054 where: bonds (distance) C4'-P energy: -143.652 bonds (distance) P-C4' energy: -159.537 flat angles C4'-P-C4' energy: -160.286 flat angles P-C4'-P energy: -88.847 tors. eta vs tors. theta energy: -109.463 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1691.250308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.250308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.206419 (E_RNA) where: Base-Base interactions energy: -1095.502 where: short stacking energy: -490.207 Base-Backbone interact. energy: 4.036 local terms energy: -600.740285 where: bonds (distance) C4'-P energy: -137.133 bonds (distance) P-C4' energy: -140.148 flat angles C4'-P-C4' energy: -138.466 flat angles P-C4'-P energy: -85.880 tors. eta vs tors. theta energy: -99.113 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1402.752043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.752043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.572760 (E_RNA) where: Base-Base interactions energy: -885.282 where: short stacking energy: -419.562 Base-Backbone interact. energy: -4.974 local terms energy: -513.317014 where: bonds (distance) C4'-P energy: -134.725 bonds (distance) P-C4' energy: -132.847 flat angles C4'-P-C4' energy: -107.454 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 0.821 (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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -3025.230723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.230723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.576001 (E_RNA) where: Base-Base interactions energy: -2124.337 where: short stacking energy: -887.826 Base-Backbone interact. energy: -3.656 local terms energy: -897.582546 where: bonds (distance) C4'-P energy: -165.223 bonds (distance) P-C4' energy: -171.995 flat angles C4'-P-C4' energy: -189.024 flat angles P-C4'-P energy: -128.777 tors. eta vs tors. theta energy: -242.563 Dist. restrs. and SS energy: 0.345 (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: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2963.728835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.728835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.227361 (E_RNA) where: Base-Base interactions energy: -2081.066 where: short stacking energy: -878.605 Base-Backbone interact. energy: -2.548 local terms energy: -880.613229 where: bonds (distance) C4'-P energy: -145.011 bonds (distance) P-C4' energy: -174.252 flat angles C4'-P-C4' energy: -197.997 flat angles P-C4'-P energy: -114.218 tors. eta vs tors. theta energy: -249.135 Dist. restrs. and SS energy: 0.499 (S_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: 499 Temperature: 1.000000 Total energy: -2880.357719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.098067 (E_RNA) where: Base-Base interactions energy: -2032.424 where: short stacking energy: -849.310 Base-Backbone interact. energy: -2.489 local terms energy: -846.184634 where: bonds (distance) C4'-P energy: -143.679 bonds (distance) P-C4' energy: -165.352 flat angles C4'-P-C4' energy: -177.628 flat angles P-C4'-P energy: -117.288 tors. eta vs tors. theta energy: -242.237 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2688.815818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.815818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.232505 (E_RNA) where: Base-Base interactions energy: -1871.938 where: short stacking energy: -812.493 Base-Backbone interact. energy: 0.061 local terms energy: -817.355028 where: bonds (distance) C4'-P energy: -147.579 bonds (distance) P-C4' energy: -165.322 flat angles C4'-P-C4' energy: -169.840 flat angles P-C4'-P energy: -112.966 tors. eta vs tors. theta energy: -221.648 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2631.652732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.652732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.989371 (E_RNA) where: Base-Base interactions energy: -1826.494 where: short stacking energy: -790.073 Base-Backbone interact. energy: -3.893 local terms energy: -801.601819 where: bonds (distance) C4'-P energy: -132.111 bonds (distance) P-C4' energy: -139.297 flat angles C4'-P-C4' energy: -178.862 flat angles P-C4'-P energy: -127.327 tors. eta vs tors. theta energy: -224.005 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2394.289605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.289605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.313035 (E_RNA) where: Base-Base interactions energy: -1645.295 where: short stacking energy: -705.190 Base-Backbone interact. energy: -1.607 local terms energy: -748.411612 where: bonds (distance) C4'-P energy: -141.551 bonds (distance) P-C4' energy: -133.399 flat angles C4'-P-C4' energy: -176.476 flat angles P-C4'-P energy: -111.814 tors. eta vs tors. theta energy: -185.171 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2195.971364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.971364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.895490 (E_RNA) where: Base-Base interactions energy: -1494.944 where: short stacking energy: -645.165 Base-Backbone interact. energy: -0.531 local terms energy: -702.420883 where: bonds (distance) C4'-P energy: -145.655 bonds (distance) P-C4' energy: -138.138 flat angles C4'-P-C4' energy: -162.740 flat angles P-C4'-P energy: -103.385 tors. eta vs tors. theta energy: -152.504 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1859.718293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.718293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.369382 (E_RNA) where: Base-Base interactions energy: -1231.277 where: short stacking energy: -531.631 Base-Backbone interact. energy: 1.220 local terms energy: -630.311533 where: bonds (distance) C4'-P energy: -130.881 bonds (distance) P-C4' energy: -152.597 flat angles C4'-P-C4' energy: -153.752 flat angles P-C4'-P energy: -82.087 tors. eta vs tors. theta energy: -110.995 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1646.009539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.009539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.799068 (E_RNA) where: Base-Base interactions energy: -1078.076 where: short stacking energy: -476.476 Base-Backbone interact. energy: -1.806 local terms energy: -566.917105 where: bonds (distance) C4'-P energy: -124.043 bonds (distance) P-C4' energy: -133.379 flat angles C4'-P-C4' energy: -119.910 flat angles P-C4'-P energy: -103.431 tors. eta vs tors. theta energy: -86.154 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1347.867715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.867715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.996865 (E_RNA) where: Base-Base interactions energy: -804.312 where: short stacking energy: -366.540 Base-Backbone interact. energy: -1.661 local terms energy: -543.023604 where: bonds (distance) C4'-P energy: -141.056 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -126.642 flat angles P-C4'-P energy: -93.676 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -3049.742199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.742199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3050.119387 (E_RNA) where: Base-Base interactions energy: -2180.893 where: short stacking energy: -909.530 Base-Backbone interact. energy: -0.935 local terms energy: -868.291638 where: bonds (distance) C4'-P energy: -156.081 bonds (distance) P-C4' energy: -160.964 flat angles C4'-P-C4' energy: -193.008 flat angles P-C4'-P energy: -116.396 tors. eta vs tors. theta energy: -241.842 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2956.965842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.965842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.243855 (E_RNA) where: Base-Base interactions energy: -2061.813 where: short stacking energy: -891.225 Base-Backbone interact. energy: 0.064 local terms energy: -895.495518 where: bonds (distance) C4'-P energy: -148.269 bonds (distance) P-C4' energy: -170.735 flat angles C4'-P-C4' energy: -182.522 flat angles P-C4'-P energy: -141.201 tors. eta vs tors. theta energy: -252.769 Dist. restrs. and SS energy: 0.278 (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: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2829.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.006006 (E_RNA) where: Base-Base interactions energy: -2016.787 where: short stacking energy: -832.068 Base-Backbone interact. energy: -5.345 local terms energy: -807.874208 where: bonds (distance) C4'-P energy: -166.029 bonds (distance) P-C4' energy: -149.016 flat angles C4'-P-C4' energy: -153.393 flat angles P-C4'-P energy: -117.878 tors. eta vs tors. theta energy: -221.557 Dist. restrs. and SS energy: 0.311 (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: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2668.157384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.157384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.609797 (E_RNA) where: Base-Base interactions energy: -1858.251 where: short stacking energy: -782.263 Base-Backbone interact. energy: -4.225 local terms energy: -806.133415 where: bonds (distance) C4'-P energy: -140.626 bonds (distance) P-C4' energy: -134.841 flat angles C4'-P-C4' energy: -181.280 flat angles P-C4'-P energy: -128.522 tors. eta vs tors. theta energy: -220.864 Dist. restrs. and SS energy: 0.452 (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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2632.631829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.631829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.981694 (E_RNA) where: Base-Base interactions energy: -1812.520 where: short stacking energy: -771.175 Base-Backbone interact. energy: -3.738 local terms energy: -816.723831 where: bonds (distance) C4'-P energy: -144.510 bonds (distance) P-C4' energy: -155.580 flat angles C4'-P-C4' energy: -171.916 flat angles P-C4'-P energy: -117.415 tors. eta vs tors. theta energy: -227.302 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2425.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.863963 (E_RNA) where: Base-Base interactions energy: -1669.502 where: short stacking energy: -703.380 Base-Backbone interact. energy: -2.155 local terms energy: -755.207593 where: bonds (distance) C4'-P energy: -151.596 bonds (distance) P-C4' energy: -160.260 flat angles C4'-P-C4' energy: -170.574 flat angles P-C4'-P energy: -85.662 tors. eta vs tors. theta energy: -187.115 Dist. restrs. and SS energy: 0.916 (S_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: 500 Temperature: 1.200000 Total energy: -2239.956796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.956796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.124530 (E_RNA) where: Base-Base interactions energy: -1566.868 where: short stacking energy: -672.879 Base-Backbone interact. energy: -4.689 local terms energy: -669.567910 where: bonds (distance) C4'-P energy: -128.257 bonds (distance) P-C4' energy: -137.184 flat angles C4'-P-C4' energy: -144.090 flat angles P-C4'-P energy: -98.050 tors. eta vs tors. theta energy: -161.987 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1874.575558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.575558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.149772 (E_RNA) where: Base-Base interactions energy: -1286.634 where: short stacking energy: -558.713 Base-Backbone interact. energy: -0.308 local terms energy: -588.207831 where: bonds (distance) C4'-P energy: -132.955 bonds (distance) P-C4' energy: -125.194 flat angles C4'-P-C4' energy: -131.906 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -111.177 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1726.453017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.453017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.345589 (E_RNA) where: Base-Base interactions energy: -1121.092 where: short stacking energy: -491.739 Base-Backbone interact. energy: -1.260 local terms energy: -605.994089 where: bonds (distance) C4'-P energy: -133.118 bonds (distance) P-C4' energy: -146.824 flat angles C4'-P-C4' energy: -151.554 flat angles P-C4'-P energy: -76.871 tors. eta vs tors. theta energy: -97.627 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1381.912773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.912773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.363469 (E_RNA) where: Base-Base interactions energy: -913.203 where: short stacking energy: -389.451 Base-Backbone interact. energy: 7.264 local terms energy: -476.425127 where: bonds (distance) C4'-P energy: -109.782 bonds (distance) P-C4' energy: -132.919 flat angles C4'-P-C4' energy: -113.783 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -3056.467490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.467490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.842452 (E_RNA) where: Base-Base interactions energy: -2172.915 where: short stacking energy: -897.354 Base-Backbone interact. energy: -5.213 local terms energy: -878.714917 where: bonds (distance) C4'-P energy: -145.798 bonds (distance) P-C4' energy: -170.370 flat angles C4'-P-C4' energy: -186.921 flat angles P-C4'-P energy: -124.357 tors. eta vs tors. theta energy: -251.269 Dist. restrs. and SS energy: 0.375 (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: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2916.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.819104 (E_RNA) where: Base-Base interactions energy: -2014.471 where: short stacking energy: -876.624 Base-Backbone interact. energy: -5.056 local terms energy: -897.293048 where: bonds (distance) C4'-P energy: -165.198 bonds (distance) P-C4' energy: -171.191 flat angles C4'-P-C4' energy: -194.798 flat angles P-C4'-P energy: -117.496 tors. eta vs tors. theta energy: -248.610 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2818.313088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.313088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.768088 (E_RNA) where: Base-Base interactions energy: -1975.213 where: short stacking energy: -838.795 Base-Backbone interact. energy: 1.815 local terms energy: -845.369748 where: bonds (distance) C4'-P energy: -165.254 bonds (distance) P-C4' energy: -173.257 flat angles C4'-P-C4' energy: -178.845 flat angles P-C4'-P energy: -106.900 tors. eta vs tors. theta energy: -221.114 Dist. restrs. and SS energy: 0.455 (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: 501 Temperature: 1.050000 Total energy: -2719.221036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.221036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.757435 (E_RNA) where: Base-Base interactions energy: -1886.521 where: short stacking energy: -821.441 Base-Backbone interact. energy: 0.993 local terms energy: -834.229076 where: bonds (distance) C4'-P energy: -148.142 bonds (distance) P-C4' energy: -160.556 flat angles C4'-P-C4' energy: -175.176 flat angles P-C4'-P energy: -118.532 tors. eta vs tors. theta energy: -231.823 Dist. restrs. and SS energy: 0.536 (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: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2609.845962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.845962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.901904 (E_RNA) where: Base-Base interactions energy: -1838.187 where: short stacking energy: -778.527 Base-Backbone interact. energy: -0.656 local terms energy: -772.059491 where: bonds (distance) C4'-P energy: -131.270 bonds (distance) P-C4' energy: -129.671 flat angles C4'-P-C4' energy: -176.928 flat angles P-C4'-P energy: -108.731 tors. eta vs tors. theta energy: -225.460 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2389.204973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.204973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.380045 (E_RNA) where: Base-Base interactions energy: -1673.144 where: short stacking energy: -696.794 Base-Backbone interact. energy: 0.345 local terms energy: -716.580579 where: bonds (distance) C4'-P energy: -129.510 bonds (distance) P-C4' energy: -160.872 flat angles C4'-P-C4' energy: -161.716 flat angles P-C4'-P energy: -94.714 tors. eta vs tors. theta energy: -169.769 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2247.437382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.437382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.173531 (E_RNA) where: Base-Base interactions energy: -1546.090 where: short stacking energy: -663.279 Base-Backbone interact. energy: -4.382 local terms energy: -697.701696 where: bonds (distance) C4'-P energy: -145.310 bonds (distance) P-C4' energy: -130.957 flat angles C4'-P-C4' energy: -150.957 flat angles P-C4'-P energy: -115.880 tors. eta vs tors. theta energy: -154.599 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1930.383202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.383202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.740015 (E_RNA) where: Base-Base interactions energy: -1318.724 where: short stacking energy: -578.470 Base-Backbone interact. energy: 0.153 local terms energy: -613.168485 where: bonds (distance) C4'-P energy: -122.095 bonds (distance) P-C4' energy: -132.822 flat angles C4'-P-C4' energy: -150.529 flat angles P-C4'-P energy: -68.119 tors. eta vs tors. theta energy: -139.603 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1680.934549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.934549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.473404 (E_RNA) where: Base-Base interactions energy: -1088.606 where: short stacking energy: -493.958 Base-Backbone interact. energy: 1.038 local terms energy: -595.906221 where: bonds (distance) C4'-P energy: -144.528 bonds (distance) P-C4' energy: -151.350 flat angles C4'-P-C4' energy: -117.099 flat angles P-C4'-P energy: -77.714 tors. eta vs tors. theta energy: -105.214 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1391.910742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.910742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.230478 (E_RNA) where: Base-Base interactions energy: -828.146 where: short stacking energy: -381.962 Base-Backbone interact. energy: 0.317 local terms energy: -565.401683 where: bonds (distance) C4'-P energy: -147.073 bonds (distance) P-C4' energy: -129.581 flat angles C4'-P-C4' energy: -145.725 flat angles P-C4'-P energy: -91.082 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 132618489 moves confirmed later: 145145873 all moves confirmed: 277764362 percent of confirmed moves: 34.720545 current total energy: -2892.238346 recalc. total energy: -2892.238346 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 154336515 moves confirmed later: 173304228 all moves confirmed: 327640743 percent of confirmed moves: 40.955093 current total energy: -2765.223830 recalc. total energy: -2765.223830 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 168666085 moves confirmed later: 192293758 all moves confirmed: 360959843 percent of confirmed moves: 45.119980 current total energy: -2667.574738 recalc. total energy: -2667.574738 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 183604883 moves confirmed later: 211829842 all moves confirmed: 395434725 percent of confirmed moves: 49.429341 current total energy: -2556.689310 recalc. total energy: -2556.689310 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 145247617 moves confirmed later: 160793648 all moves confirmed: 306041265 percent of confirmed moves: 38.255158 current total energy: -2485.189216 recalc. total energy: -2485.189216 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 141143320 moves confirmed later: 155639437 all moves confirmed: 296782757 percent of confirmed moves: 37.097845 current total energy: -2269.150664 recalc. total energy: -2269.150664 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 198056517 moves confirmed later: 231293834 all moves confirmed: 429350351 percent of confirmed moves: 53.668794 current total energy: -2146.754684 recalc. total energy: -2146.754684 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 195643774 moves confirmed later: 227636551 all moves confirmed: 423280325 percent of confirmed moves: 52.910041 current total energy: -1803.369101 recalc. total energy: -1803.369101 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 175265994 moves confirmed later: 199686351 all moves confirmed: 374952345 percent of confirmed moves: 46.869043 current total energy: -1503.843334 recalc. total energy: -1503.843334 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 268036329 moves confirmed later: 323490613 all moves confirmed: 591526942 percent of confirmed moves: 73.940868 current total energy: -1206.596223 recalc. total energy: -1206.596223 out arg RESULTS//1/seq3centroid-b62e777c_01 Time of doing 8000000 iterations: 42607.989 seconds